#------------------------------------------------------------------------------
#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517689.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_4517689
loop_
_publ_author_name
'Fast, Caleb D.'
'Jones, Caleb A. H.'
'Schley, Nathan D.'
_publ_section_title
;
 Selectivity and Mechanism of Iridium-Catalyzed Cyclohexyl Methyl Ether
 Cleavage
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              6450
_journal_page_last               6456
_journal_paper_doi               10.1021/acscatal.0c01718
_journal_year                    2020
_chemical_formula_moiety         'C34 H38 Ir P2, C32 H12 B F24'
_chemical_formula_sum            'C66 H50 B F24 Ir P2'
_chemical_formula_weight         1564.01
_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             2018-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                107.1150(10)
_cell_angle_beta                 90.4073(8)
_cell_angle_gamma                98.3956(9)
_cell_formula_units_Z            4
_cell_length_a                   14.47472(15)
_cell_length_b                   19.2600(2)
_cell_length_c                   23.9417(3)
_cell_measurement_reflns_used    47098
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      66.2170
_cell_measurement_theta_min      3.0660
_cell_volume                     6301.75(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -63.00  31.00   1.00    1.04    --  -36.45  77.00-180.00   94
  2  ω    -63.00  31.00   1.00    1.04    --  -36.45  77.00 -30.00   94
  3  ω   -106.00  33.00   1.00    1.04    --  -36.45   0.00-180.00  139
  4  ω    -53.00  31.00   1.00    1.04    --  -36.45  57.00  30.00   84
  5  ω    -31.00  63.00   1.00    1.04    --   36.45 -77.00  60.00   94
  6  ω     20.00 104.00   1.00    1.04    --   36.45  57.00  60.00   84
  7  ω     10.00 104.00   1.00    1.04    --   36.45  77.00 -90.00   94
  8  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00 106.93   96
  9  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00 -26.04   96
 10  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00 -78.02   96
 11  ω     75.00 166.00   1.00    4.14    --   96.52  30.00-120.00   91
 12  ω     25.00 135.00   1.00    4.14    --   96.52 -15.00-150.00  110
 13  ω     27.00 118.00   1.00    4.14    --   96.52 -30.00  60.00   91
 14  ω     78.00 163.00   1.00    4.14    --   96.52  61.00  30.00   85
 15  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00-126.44   96
 16  ω     27.00 118.00   1.00    4.14    --   96.52 -30.00 -30.00   91
 17  ω     78.00 163.00   1.00    4.14    --   96.52  61.00   0.00   85
 18  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00   9.26   96
 19  ω     30.00 115.00   1.00    4.14    --   96.52 -61.00-150.00   85
 20  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00  56.23   96
 21  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00-179.89   96
 22  ω    -53.00  31.00   1.00    1.04    --  -36.45  57.00 -90.00   84
 23  ω     10.00 104.00   1.00    1.04    --   36.45  77.00  90.00   94
 24  ω     20.00 104.00   1.00    1.04    --   36.45  57.00 150.00   84
 25  ω     20.00 104.00   1.00    1.04    --   36.45  57.00   0.00   84
 26  ω     10.00 104.00   1.00    1.04    --   36.45  77.00  30.00   94
 27  ω     10.00 104.00   1.00    1.04    --   36.45  77.00-180.00   94
 28  ω     79.00 165.00   1.00    4.14    --   96.52  45.00 -60.00   86
 29  ω     70.00 110.00   1.00    4.14    --   96.52  77.00 150.00   40
 30  ω     75.00 166.00   1.00    4.14    --   96.52  30.00 120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013121000
_diffrn_orient_matrix_UB_12      -0.0799932000
_diffrn_orient_matrix_UB_13      -0.0004306000
_diffrn_orient_matrix_UB_21      -0.0555097000
_diffrn_orient_matrix_UB_22      -0.0278928000
_diffrn_orient_matrix_UB_23      -0.0595429000
_diffrn_orient_matrix_UB_31      0.0923247000
_diffrn_orient_matrix_UB_32      -0.0003139000
_diffrn_orient_matrix_UB_33      -0.0316267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84264
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.355
_diffrn_reflns_theta_max         66.355
_diffrn_reflns_theta_min         2.430
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.593
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.037
_refine_diff_density_max         2.634
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1735
_refine_ls_number_reflns         21638
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+12.5943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19738
_reflns_number_total             21638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01718_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 4517689--4517702.cif.'
_cod_original_cell_volume        6301.76(13)
_cod_database_code               4517689
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C66H50BF24IrP2
_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.
;
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F16 \\sim F16A \\sim F17 \\sim F17A \\sim F18 \\sim F18A \\sim C58: within 2A
with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(F19B) = Uanis(F20C)
Uanis(F19C) = Uanis(F21B)
Uanis(F21C) = Uanis(F20B)
3. Others
 Sof(F19C)=Sof(F20C)=Sof(F21C)=1-FVAR(1)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C1B(H1B), C2B(H2B), C5B(H5B), C6B(H6B)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C3B(H3BA,H3BB), C4B(H4BA,
 H4BB), C7B(H7BA,H7BB), C8B(H8BA,H8BB)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C11B(H11B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B), C17B(H17B), C18B(H18B), C19B(H19B),
 C20B(H20B), C21B(H21B), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B),
 C28B(H28B), C30B(H30B), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B),
 C36(H36), C38(H38), C40(H40), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54),
  C56(H56), C60(H60), C62(H62), C64(H64), C36B(H36B), C38B(H38B), C40B(H40B),
 C44B(H44B), C46B(H46B), C48B(H48B), C52B(H52B), C54B(H54B), C56B(H56B),
 C60B(H60B), C62B(H62B), C64B(H64B)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C9B(H9BA,H9BB,H9BC), C22B(H22D,H22E,H22F)
;
_olex2_date_sample_data_collection 2018-09-20
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.908
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
Ir1 Ir 0.21217(2) 0.77291(2) 0.60494(2) 0.01474(4) Uani 1 1 d . . . . .
P1 P 0.15006(5) 0.73288(4) 0.50893(3) 0.01540(15) Uani 1 1 d . . . . .
P2 P 0.11989(5) 0.67878(4) 0.63067(3) 0.01644(15) Uani 1 1 d . . . . .
C1 C 0.3375(2) 0.83919(19) 0.58326(15) 0.0248(7) Uani 1 1 d . . . . .
H1 H 0.351071 0.823672 0.541753 0.030 Uiso 1 1 calc R . . . .
C2 C 0.2667(2) 0.88167(17) 0.59539(14) 0.0217(7) Uani 1 1 d . . . . .
H2 H 0.240143 0.890895 0.560968 0.026 Uiso 1 1 calc R . . . .
C3 C 0.2594(3) 0.94051(18) 0.65185(15) 0.0271(7) Uani 1 1 d . . . . .
H3A H 0.196795 0.953159 0.653188 0.033 Uiso 1 1 calc R . . . .
H3B H 0.302901 0.984154 0.652528 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2799(2) 0.91796(18) 0.70670(15) 0.0252(7) Uani 1 1 d . . . . .
H4A H 0.346285 0.930971 0.717370 0.030 Uiso 1 1 calc R . . . .
H4B H 0.246821 0.945281 0.738939 0.030 Uiso 1 1 calc R . . . .
C5 C 0.2509(2) 0.83633(18) 0.69754(13) 0.0194(6) Uani 1 1 d . . . . .
H5 H 0.204715 0.825459 0.724756 0.023 Uiso 1 1 calc R . . . .
C6 C 0.3091(2) 0.78313(18) 0.67939(13) 0.0215(7) Uani 1 1 d . . . . .
H6 H 0.296578 0.742719 0.696710 0.026 Uiso 1 1 calc R . . . .
C7 C 0.4086(2) 0.7973(2) 0.66243(15) 0.0303(8) Uani 1 1 d . . . . .
H7A H 0.427667 0.750789 0.641293 0.036 Uiso 1 1 calc R . . . .
H7B H 0.449009 0.818431 0.697673 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4219(2) 0.8490(2) 0.62435(16) 0.0316(8) Uani 1 1 d . . . . .
H8A H 0.433443 0.899499 0.649465 0.038 Uiso 1 1 calc R . . . .
H8B H 0.476352 0.840043 0.601532 0.038 Uiso 1 1 calc R . . . .
C9 C 0.1338(2) 0.63407(17) 0.47284(14) 0.0217(7) Uani 1 1 d . . . . .
H9A H 0.190118 0.615351 0.478125 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.119535 0.624542 0.431799 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.083194 0.610264 0.489573 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.2212(2) 0.76625(17) 0.45636(13) 0.0196(7) Uani 1 1 d . . . . .
C11 C 0.2054(2) 0.82725(18) 0.44041(14) 0.0226(7) Uani 1 1 d . . . . .
H11 H 0.155793 0.851386 0.455515 0.027 Uiso 1 1 calc R . . . .
C12 C 0.2628(3) 0.8528(2) 0.40217(15) 0.0311(8) Uani 1 1 d . . . . .
H12 H 0.251753 0.894000 0.391967 0.037 Uiso 1 1 calc R . . . .
C13 C 0.3360(3) 0.8171(2) 0.37937(16) 0.0362(9) Uani 1 1 d . . . . .
H13 H 0.374686 0.834300 0.353896 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3521(3) 0.7555(2) 0.39440(17) 0.0373(9) Uani 1 1 d . . . . .
H14 H 0.400893 0.730890 0.378394 0.045 Uiso 1 1 calc R . . . .
C15 C 0.2960(2) 0.7306(2) 0.43297(15) 0.0278(8) Uani 1 1 d . . . . .
H15 H 0.307988 0.689827 0.443507 0.033 Uiso 1 1 calc R . . . .
C16 C 0.0365(2) 0.76005(17) 0.50030(13) 0.0178(6) Uani 1 1 d . . . . .
C17 C 0.0196(2) 0.82872(18) 0.53486(14) 0.0224(7) Uani 1 1 d . . . . .
H17 H 0.064326 0.858388 0.563230 0.027 Uiso 1 1 calc R . . . .
C18 C -0.0641(2) 0.85279(19) 0.52693(16) 0.0267(7) Uani 1 1 d . . . . .
H18 H -0.074571 0.899055 0.549403 0.032 Uiso 1 1 calc R . . . .
C19 C -0.1316(2) 0.8085(2) 0.48593(15) 0.0271(8) Uani 1 1 d . . . . .
H19 H -0.187464 0.824743 0.480674 0.032 Uiso 1 1 calc R . . . .
C20 C -0.1160(2) 0.7397(2) 0.45262(15) 0.0267(7) Uani 1 1 d . . . . .
H20 H -0.162208 0.709336 0.425606 0.032 Uiso 1 1 calc R . . . .
C21 C -0.0322(2) 0.71568(19) 0.45912(14) 0.0228(7) Uani 1 1 d . . . . .
H21 H -0.021838 0.669743 0.435911 0.027 Uiso 1 1 calc R . . . .
C22 C 0.0977(3) 0.69640(19) 0.70815(14) 0.0257(7) Uani 1 1 d . . . . .
H22A H 0.156139 0.709969 0.730731 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.063908 0.652797 0.714374 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.061423 0.735702 0.720110 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.0007(2) 0.65063(17) 0.59878(14) 0.0183(6) Uani 1 1 d . . . . .
C24 C -0.0574(2) 0.70538(17) 0.61086(14) 0.0208(7) Uani 1 1 d . . . . .
H24 H -0.034625 0.752469 0.634871 0.025 Uiso 1 1 calc R . . . .
C25 C -0.1484(2) 0.68929(18) 0.58707(15) 0.0233(7) Uani 1 1 d . . . . .
H25 H -0.187014 0.725240 0.596128 0.028 Uiso 1 1 calc R . . . .
C26 C -0.1820(2) 0.62021(19) 0.55000(15) 0.0227(7) Uani 1 1 d . . . . .
H26 H -0.242547 0.609992 0.533322 0.027 Uiso 1 1 calc R . . . .
C27 C -0.1253(2) 0.56614(18) 0.53772(15) 0.0229(7) Uani 1 1 d . . . . .
H27 H -0.147858 0.519655 0.512613 0.028 Uiso 1 1 calc R . . . .
C28 C -0.0348(2) 0.58084(17) 0.56263(14) 0.0188(6) Uani 1 1 d . . . . .
H28 H 0.002056 0.543747 0.555059 0.023 Uiso 1 1 calc R . . . .
C29 C 0.1769(2) 0.59743(17) 0.61474(14) 0.0196(7) Uani 1 1 d . . . . .
C30 C 0.1430(2) 0.53656(19) 0.63287(15) 0.0250(7) Uani 1 1 d . . . . .
H30 H 0.086366 0.534696 0.650832 0.030 Uiso 1 1 calc R . . . .
C31 C 0.1935(3) 0.4787(2) 0.62427(17) 0.0319(8) Uani 1 1 d . . . . .
H31 H 0.170412 0.438205 0.636458 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2777(3) 0.4810(2) 0.59771(16) 0.0308(8) Uani 1 1 d . . . . .
H32 H 0.311408 0.442118 0.592388 0.037 Uiso 1 1 calc R . . . .
C33 C 0.3123(2) 0.5407(2) 0.57896(15) 0.0270(8) Uani 1 1 d . . . . .
H33 H 0.368808 0.541964 0.560727 0.032 Uiso 1 1 calc R . . . .
C34 C 0.2619(2) 0.59855(18) 0.58766(14) 0.0221(7) Uani 1 1 d . . . . .
H34 H 0.285146 0.638838 0.575231 0.027 Uiso 1 1 calc R . . . .
Ir1B Ir 0.80613(2) 0.20894(2) 0.89187(2) 0.01620(4) Uani 1 1 d . . . . .
P1B P 0.76125(5) 0.25475(4) 0.98705(3) 0.01775(16) Uani 1 1 d . . . . .
P2B P 0.76257(5) 0.30597(4) 0.86418(3) 0.01598(15) Uani 1 1 d . . . . .
C1B C 0.8965(3) 0.1370(2) 0.91606(16) 0.0308(8) Uani 1 1 d . . . . .
H1B H 0.916550 0.152583 0.957655 0.037 Uiso 1 1 calc R . . . .
C2B C 0.8065(3) 0.09969(19) 0.90397(17) 0.0293(8) Uani 1 1 d . . . . .
H2B H 0.774687 0.093239 0.938501 0.035 Uiso 1 1 calc R . . . .
C3B C 0.7716(3) 0.0410(2) 0.84771(19) 0.0375(9) Uani 1 1 d . . . . .
H3BA H 0.703756 0.032511 0.846081 0.045 Uiso 1 1 calc R . . . .
H3BB H 0.792833 -0.004411 0.847814 0.045 Uiso 1 1 calc R . . . .
C4B C 0.8045(3) 0.0607(2) 0.79272(17) 0.0340(9) Uani 1 1 d . . . . .
H4BA H 0.863907 0.043812 0.782850 0.041 Uiso 1 1 calc R . . . .
H4BB H 0.759642 0.034816 0.760374 0.041 Uiso 1 1 calc R . . . .
C5B C 0.8158(2) 0.14218(18) 0.79973(14) 0.0229(7) Uani 1 1 d . . . . .
H5B H 0.776604 0.154676 0.771684 0.027 Uiso 1 1 calc R . . . .
C6B C 0.8992(2) 0.1913(2) 0.81803(14) 0.0234(7) Uani 1 1 d . . . . .
H6B H 0.907572 0.231281 0.800072 0.028 Uiso 1 1 calc R . . . .
C7B C 0.9896(2) 0.1716(2) 0.83612(16) 0.0318(8) Uani 1 1 d . . . . .
H7BA H 1.030779 0.216405 0.856901 0.038 Uiso 1 1 calc R . . . .
H7BB H 1.019899 0.147444 0.801299 0.038 Uiso 1 1 calc R . . . .
C8B C 0.9755(3) 0.1212(2) 0.87511(17) 0.0364(9) Uani 1 1 d . . . . .
H8BA H 0.962398 0.070550 0.850571 0.044 Uiso 1 1 calc R . . . .
H8BB H 1.033080 0.126997 0.898160 0.044 Uiso 1 1 calc R . . . .
C9B C 0.7836(3) 0.35417(19) 1.01968(14) 0.0268(7) Uani 1 1 d . . . . .
H9BA H 0.845681 0.372857 1.011747 0.040 Uiso 1 1 calc GR . . . .
H9BB H 0.777793 0.365953 1.061224 0.040 Uiso 1 1 calc GR . . . .
H9BC H 0.739071 0.376110 1.003281 0.040 Uiso 1 1 calc GR . . . .
C10B C 0.8228(2) 0.2252(2) 1.04096(15) 0.0268(8) Uani 1 1 d . . . . .
C11B C 0.7846(3) 0.1658(2) 1.05943(17) 0.0354(9) Uani 1 1 d . . . . .
H11B H 0.724076 0.142199 1.046829 0.042 Uiso 1 1 calc R . . . .
C12B C 0.8375(4) 0.1418(3) 1.0970(2) 0.0582(14) Uani 1 1 d . . . . .
H12B H 0.812263 0.101871 1.109417 0.070 Uiso 1 1 calc R . . . .
C13B C 0.9271(4) 0.1772(4) 1.1158(2) 0.0711(18) Uani 1 1 d . . . . .
H13B H 0.962352 0.160542 1.140374 0.085 Uiso 1 1 calc R . . . .
C14B C 0.9646(3) 0.2365(3) 1.0986(2) 0.0586(14) Uani 1 1 d . . . . .
H14B H 1.024538 0.260648 1.112279 0.070 Uiso 1 1 calc R . . . .
C15B C 0.9134(3) 0.2608(3) 1.06082(17) 0.0384(10) Uani 1 1 d . . . . .
H15B H 0.939370 0.300765 1.048736 0.046 Uiso 1 1 calc R . . . .
C16B C 0.6381(2) 0.22875(18) 0.99720(14) 0.0199(7) Uani 1 1 d . . . . .
C17B C 0.5896(2) 0.16243(19) 0.96123(15) 0.0252(7) Uani 1 1 d . . . . .
H17B H 0.619950 0.132661 0.931521 0.030 Uiso 1 1 calc R . . . .
C18B C 0.4966(2) 0.1408(2) 0.96960(17) 0.0316(8) Uani 1 1 d . . . . .
H18B H 0.464847 0.096254 0.945856 0.038 Uiso 1 1 calc R . . . .
C19B C 0.4508(3) 0.1854(2) 1.01328(17) 0.0361(9) Uani 1 1 d . . . . .
H19B H 0.388229 0.170867 1.018754 0.043 Uiso 1 1 calc R . . . .
C20B C 0.4978(3) 0.2512(2) 1.04856(17) 0.0378(9) Uani 1 1 d . . . . .
H20B H 0.466858 0.281256 1.077649 0.045 Uiso 1 1 calc R . . . .
C21B C 0.5912(2) 0.2727(2) 1.04090(15) 0.0291(8) Uani 1 1 d . . . . .
H21B H 0.622813 0.316934 1.065223 0.035 Uiso 1 1 calc R . . . .
C22B C 0.7368(2) 0.28942(19) 0.78601(14) 0.0249(7) Uani 1 1 d . . . . .
H22D H 0.789133 0.272729 0.764486 0.037 Uiso 1 1 calc GR . . . .
H22E H 0.725364 0.334232 0.779269 0.037 Uiso 1 1 calc GR . . . .
H22F H 0.682421 0.252627 0.773253 0.037 Uiso 1 1 calc GR . . . .
C23B C 0.6555(2) 0.33865(17) 0.89325(13) 0.0183(6) Uani 1 1 d . . . . .
C24B C 0.5749(2) 0.28616(19) 0.88356(15) 0.0241(7) Uani 1 1 d . . . . .
H24B H 0.578194 0.237438 0.863161 0.029 Uiso 1 1 calc R . . . .
C25B C 0.4905(2) 0.3056(2) 0.90386(17) 0.0304(8) Uani 1 1 d . . . . .
H25B H 0.437293 0.270189 0.896872 0.037 Uiso 1 1 calc R . . . .
C26B C 0.4852(2) 0.3778(2) 0.93458(16) 0.0281(8) Uani 1 1 d . . . . .
H26B H 0.428550 0.390861 0.948798 0.034 Uiso 1 1 calc R . . . .
C27B C 0.5639(2) 0.43042(19) 0.94413(15) 0.0263(7) Uani 1 1 d . . . . .
H27B H 0.559951 0.479036 0.964468 0.032 Uiso 1 1 calc R . . . .
C28B C 0.6493(2) 0.41139(18) 0.92356(14) 0.0221(7) Uani 1 1 d . . . . .
H28B H 0.702073 0.447210 0.930077 0.026 Uiso 1 1 calc R . . . .
C29B C 0.8566(2) 0.38408(18) 0.88226(14) 0.0205(7) Uani 1 1 d . . . . .
C30B C 0.8512(3) 0.44689(19) 0.86526(15) 0.0267(7) Uani 1 1 d . . . . .
H30B H 0.796694 0.451173 0.846573 0.032 Uiso 1 1 calc R . . . .
C31B C 0.9270(3) 0.5027(2) 0.87628(17) 0.0350(9) Uani 1 1 d . . . . .
H31B H 0.923561 0.544339 0.864726 0.042 Uiso 1 1 calc R . . . .
C32B C 1.0077(3) 0.4968(2) 0.90432(18) 0.0389(10) Uani 1 1 d . . . . .
H32B H 1.058096 0.534828 0.911882 0.047 Uiso 1 1 calc R . . . .
C33B C 1.0147(3) 0.4350(2) 0.92132(17) 0.0352(9) Uani 1 1 d . . . . .
H33B H 1.069511 0.431229 0.939910 0.042 Uiso 1 1 calc R . . . .
C34B C 0.9391(2) 0.3788(2) 0.91043(15) 0.0269(7) Uani 1 1 d . . . . .
H34B H 0.943339 0.337251 0.921943 0.032 Uiso 1 1 calc R . . . .
F1 F 0.52237(17) 0.97323(12) 0.86239(12) 0.0477(6) Uani 1 1 d . . . . .
F2 F 0.4365(2) 0.92880(13) 0.91955(11) 0.0544(7) Uani 1 1 d . . . . .
F3 F 0.37795(19) 0.93169(14) 0.83901(14) 0.0582(7) Uani 1 1 d . . . . .
F4 F 0.27171(17) 0.66630(15) 0.80938(18) 0.0760(10) Uani 1 1 d . . . . .
F5 F 0.3363(2) 0.61571(19) 0.73316(12) 0.0837(12) Uani 1 1 d . . . . .
F6 F 0.37316(17) 0.60161(13) 0.81452(13) 0.0543(7) Uani 1 1 d . . . . .
F7 F 0.57052(19) 0.58817(14) 0.57382(11) 0.0505(7) Uani 1 1 d . . . . .
F8 F 0.51433(14) 0.50912(12) 0.61595(9) 0.0324(5) Uani 1 1 d . . . . .
F9 F 0.62373(16) 0.48608(14) 0.55647(10) 0.0482(6) Uani 1 1 d . . . . .
F10 F 0.84023(15) 0.47205(11) 0.73763(10) 0.0363(5) Uani 1 1 d . . . . .
F11 F 0.91219(16) 0.49461(13) 0.66557(10) 0.0403(5) Uani 1 1 d . . . . .
F12 F 0.94235(14) 0.56862(12) 0.75245(10) 0.0359(5) Uani 1 1 d . . . . .
F13 F 1.04918(16) 0.88476(14) 0.68850(10) 0.0454(6) Uani 1 1 d . . . . .
F14 F 1.04618(17) 0.88083(19) 0.77520(14) 0.0713(10) Uani 1 1 d . . . . .
F15 F 1.02391(15) 0.97854(12) 0.75303(12) 0.0488(7) Uani 1 1 d . . . . .
F16 F 0.6548(2) 0.83120(17) 0.59618(13) 0.0413(9) Uani 0.739(5) 1 d . U P A 1
F16A F 0.7464(18) 0.9044(12) 0.5894(11) 0.032(4) Uani 0.261(5) 1 d . U P A 2
F17 F 0.7573(6) 0.9258(4) 0.6002(4) 0.0386(17) Uani 0.739(5) 1 d . U P A 1
F17A F 0.7162(6) 0.9923(5) 0.6612(4) 0.038(2) Uani 0.261(5) 1 d . U P A 2
F18 F 0.6407(2) 0.9353(2) 0.65553(16) 0.0364(9) Uani 0.739(5) 1 d . U P A 1
F18A F 0.6203(6) 0.8939(7) 0.6315(5) 0.036(2) Uani 0.261(5) 1 d . U P A 2
F19 F 0.7233(4) 0.60123(15) 0.93060(14) 0.1056(16) Uani 1 1 d . . . . .
F20 F 0.7254(3) 0.68015(16) 1.01297(13) 0.0743(10) Uani 1 1 d . . . . .
F21 F 0.8496(3) 0.6510(2) 0.97680(19) 0.0926(12) Uani 1 1 d . . . . .
F22 F 0.89631(19) 0.93504(13) 1.02842(10) 0.0496(7) Uani 1 1 d . . . . .
F23 F 0.9159(2) 0.96137(14) 0.94733(10) 0.0552(7) Uani 1 1 d . . . . .
F24 F 0.7875(2) 0.97077(13) 0.98911(12) 0.0587(7) Uani 1 1 d . . . . .
C35 C 0.5926(2) 0.76333(17) 0.79437(13) 0.0186(6) Uani 1 1 d . . . . .
C36 C 0.5687(2) 0.83350(18) 0.81941(14) 0.0212(7) Uani 1 1 d . . . . .
H36 H 0.615087 0.874343 0.826118 0.025 Uiso 1 1 calc R . . . .
C37 C 0.4780(2) 0.84414(18) 0.83458(15) 0.0238(7) Uani 1 1 d . . . . .
C38 C 0.4064(2) 0.78477(19) 0.82447(15) 0.0236(7) Uani 1 1 d . . . . .
H38 H 0.345559 0.791732 0.833945 0.028 Uiso 1 1 calc R . . . .
C39 C 0.4280(2) 0.71541(19) 0.80008(15) 0.0224(7) Uani 1 1 d . . . . .
C40 C 0.5196(2) 0.70467(18) 0.78588(14) 0.0203(7) Uani 1 1 d . . . . .
H40 H 0.532137 0.656948 0.770290 0.024 Uiso 1 1 calc R . . . .
C41 C 0.4554(3) 0.9189(2) 0.86374(17) 0.0318(8) Uani 1 1 d . . . . .
C42 C 0.3531(2) 0.6494(2) 0.78871(16) 0.0270(8) Uani 1 1 d . . . . .
C43 C 0.7139(2) 0.67293(17) 0.73906(14) 0.0183(6) Uani 1 1 d . . . . .
C44 C 0.6547(2) 0.64055(17) 0.68860(14) 0.0198(7) Uani 1 1 d . . . . .
H44 H 0.607031 0.664821 0.681426 0.024 Uiso 1 1 calc R . . . .
C45 C 0.6651(2) 0.57336(18) 0.64894(14) 0.0204(7) Uani 1 1 d . . . . .
C46 C 0.7359(2) 0.53598(17) 0.65701(14) 0.0230(7) Uani 1 1 d . . . . .
H46 H 0.742322 0.490760 0.630723 0.028 Uiso 1 1 calc R . . . .
C47 C 0.7973(2) 0.56782(17) 0.70541(14) 0.0206(7) Uani 1 1 d . . . . .
C48 C 0.7866(2) 0.63465(17) 0.74542(14) 0.0195(6) Uani 1 1 d . . . . .
H48 H 0.829160 0.654608 0.777439 0.023 Uiso 1 1 calc R . . . .
C49 C 0.5942(3) 0.5396(2) 0.59889(15) 0.0282(8) Uani 1 1 d . . . . .
C50 C 0.8722(2) 0.52647(19) 0.71550(15) 0.0254(7) Uani 1 1 d . . . . .
C51 C 0.7562(2) 0.81181(16) 0.75258(13) 0.0161(6) Uani 1 1 d . . . . .
C52 C 0.8534(2) 0.83522(16) 0.76037(13) 0.0173(6) Uani 1 1 d . . . . .
H52 H 0.887314 0.820600 0.786909 0.021 Uiso 1 1 calc R . . . .
C53 C 0.9005(2) 0.87935(16) 0.72984(13) 0.0173(6) Uani 1 1 d . . . . .
C54 C 0.8532(2) 0.90033(17) 0.68824(14) 0.0186(6) Uani 1 1 d . . . . .
H54 H 0.884732 0.928980 0.667043 0.022 Uiso 1 1 calc R . . . .
C55 C 0.7578(2) 0.87722(18) 0.67938(13) 0.0191(6) Uani 1 1 d . . . . .
C56 C 0.7104(2) 0.83484(17) 0.71139(13) 0.0180(6) Uani 1 1 d . . . . .
H56 H 0.645930 0.821423 0.705098 0.022 Uiso 1 1 calc R . . . .
C57 C 1.0027(2) 0.90642(19) 0.73968(16) 0.0251(7) Uani 1 1 d . . . . .
C58 C 0.7053(2) 0.8973(2) 0.63461(16) 0.0344(9) Uani 1 1 d . U . . .
C59 C 0.7472(2) 0.76670(18) 0.85001(14) 0.0200(7) Uani 1 1 d . . . . .
C60 C 0.7400(2) 0.71084(18) 0.87738(14) 0.0213(7) Uani 1 1 d . . . . .
H60 H 0.712550 0.663456 0.856362 0.026 Uiso 1 1 calc R . . . .
C61 C 0.7727(2) 0.72443(19) 0.93485(15) 0.0252(7) Uani 1 1 d . . . . .
C62 C 0.8131(2) 0.79465(19) 0.96826(15) 0.0247(7) Uani 1 1 d . . . . .
H62 H 0.835622 0.803580 1.006590 0.030 Uiso 1 1 calc R . . . .
C63 C 0.8186(2) 0.85061(18) 0.94278(14) 0.0225(7) Uani 1 1 d . . . . .
C64 C 0.7864(2) 0.83659(18) 0.88503(14) 0.0203(7) Uani 1 1 d . . . . .
H64 H 0.791255 0.875512 0.869123 0.024 Uiso 1 1 calc R . . . .
C65 C 0.7657(3) 0.6642(2) 0.96294(17) 0.0361(9) Uani 1 1 d . . . . .
C66 C 0.8567(3) 0.9287(2) 0.97671(16) 0.0358(9) Uani 1 1 d . . . . .
B1 B 0.7025(2) 0.75316(19) 0.78376(16) 0.0177(7) Uani 1 1 d . . . . .
F1B F 0.03613(15) 0.01910(11) 0.63542(11) 0.0414(6) Uani 1 1 d . . . . .
F2B F -0.0426(2) 0.06123(13) 0.58046(12) 0.0622(8) Uani 1 1 d . . . . .
F3B F -0.08899(17) 0.06214(14) 0.66412(15) 0.0616(8) Uani 1 1 d . . . . .
F4B F -0.08564(17) 0.32894(13) 0.67477(12) 0.0543(7) Uani 1 1 d . . . . .
F5B F -0.0286(2) 0.36199(15) 0.76177(10) 0.0569(8) Uani 1 1 d . . . . .
F6B F 0.04309(17) 0.40074(13) 0.69708(14) 0.0537(7) Uani 1 1 d . . . . .
F7B F 0.25988(17) 0.42071(12) 0.91269(9) 0.0379(5) Uani 1 1 d . . . . .
F8B F 0.22871(14) 0.49196(12) 0.86412(9) 0.0331(5) Uani 1 1 d . . . . .
F9B F 0.35264(15) 0.52134(13) 0.92083(9) 0.0413(6) Uani 1 1 d . . . . .
F10B F 0.57692(18) 0.51840(14) 0.75406(15) 0.0604(8) Uani 1 1 d . . . . .
F11B F 0.64128(17) 0.4692(2) 0.80824(13) 0.0775(11) Uani 1 1 d . . . . .
F12B F 0.61863(18) 0.41467(14) 0.71830(14) 0.0680(9) Uani 1 1 d . . . . .
F13B F 0.59279(18) 0.10110(17) 0.80582(13) 0.0662(9) Uani 1 1 d . . . . .
F14B F 0.5896(2) 0.1022(2) 0.71982(19) 0.1042(16) Uani 1 1 d . . . . .
F15B F 0.52635(15) 0.00829(12) 0.74429(13) 0.0495(7) Uani 1 1 d . . . . .
F16B F 0.20890(19) 0.16212(13) 0.89226(10) 0.0486(6) Uani 1 1 d . . . . .
F17B F 0.28819(16) 0.08020(18) 0.90031(11) 0.0552(8) Uani 1 1 d . . . . .
F18B F 0.17211(16) 0.05284(14) 0.83856(10) 0.0454(6) Uani 1 1 d . . . . .
F19B F 0.4086(10) 0.3601(6) 0.5360(5) 0.0370(8) Uani 0.217(4) 1 d . . P B 1
F19C F 0.3712(3) 0.3247(3) 0.5038(3) 0.088(2) Uani 0.783(4) 1 d . . P B 2
F20B F 0.3841(15) 0.2733(7) 0.4582(5) 0.0884(18) Uani 0.217(4) 1 d . . P B 1
F20C F 0.4964(3) 0.27894(17) 0.48047(14) 0.0370(8) Uani 0.783(4) 1 d . . P B 2
F21B F 0.5109(15) 0.3019(13) 0.5025(10) 0.088(2) Uani 0.217(4) 1 d . . P B 1
F21C F 0.4952(4) 0.35860(18) 0.56189(15) 0.0884(18) Uani 0.783(4) 1 d . . P B 2
F22B F 0.39862(17) 0.02267(11) 0.46699(9) 0.0373(5) Uani 1 1 d . . . . .
F23B F 0.40616(18) 0.00208(11) 0.55050(9) 0.0404(6) Uani 1 1 d . . . . .
F24B F 0.27361(17) 0.00581(12) 0.51218(10) 0.0428(6) Uani 1 1 d . . . . .
C35B C 0.1917(2) 0.22913(16) 0.69591(13) 0.0162(6) Uani 1 1 d . . . . .
C36B C 0.1385(2) 0.15881(17) 0.67392(13) 0.0186(6) Uani 1 1 d . . . . .
H36B H 0.168428 0.117848 0.667810 0.022 Uiso 1 1 calc R . . . .
C37B C 0.0429(2) 0.14816(17) 0.66098(14) 0.0198(7) Uani 1 1 d . . . . .
C38B C -0.0052(2) 0.20770(18) 0.67106(14) 0.0201(7) Uani 1 1 d . . . . .
H38B H -0.069511 0.200736 0.663310 0.024 Uiso 1 1 calc R . . . .
C39B C 0.0450(2) 0.27731(17) 0.69287(13) 0.0187(6) Uani 1 1 d . . . . .
C40B C 0.1415(2) 0.28782(17) 0.70420(13) 0.0163(6) Uani 1 1 d . . . . .
H40B H 0.173663 0.335586 0.717759 0.020 Uiso 1 1 calc R . . . .
C41B C -0.0111(3) 0.0734(2) 0.63543(17) 0.0306(8) Uani 1 1 d . . . . .
C42B C -0.0057(2) 0.34246(18) 0.70674(14) 0.0226(7) Uani 1 1 d . . . . .
C43B C 0.3543(2) 0.31875(17) 0.74649(13) 0.0164(6) Uani 1 1 d . . . . .
C44B C 0.3107(2) 0.35711(17) 0.79593(13) 0.0175(6) Uani 1 1 d . . . . .
H44B H 0.252275 0.336414 0.804306 0.021 Uiso 1 1 calc R . . . .
C45B C 0.3522(2) 0.42500(17) 0.83266(13) 0.0184(6) Uani 1 1 d . . . . .
C46B C 0.4394(2) 0.45748(17) 0.82261(14) 0.0201(7) Uani 1 1 d . . . . .
H46B H 0.466526 0.503345 0.846861 0.024 Uiso 1 1 calc R . . . .
C47B C 0.4856(2) 0.41967(17) 0.77518(14) 0.0197(6) Uani 1 1 d . . . . .
C48B C 0.4437(2) 0.35163(17) 0.73838(14) 0.0181(6) Uani 1 1 d . . . . .
H48B H 0.476461 0.327225 0.707271 0.022 Uiso 1 1 calc R . . . .
C49B C 0.2991(2) 0.46441(19) 0.88221(15) 0.0247(7) Uani 1 1 d . . . . .
C50B C 0.5793(2) 0.45496(18) 0.76363(15) 0.0237(7) Uani 1 1 d . . . . .
C51B C 0.3341(2) 0.18104(16) 0.74024(13) 0.0154(6) Uani 1 1 d . . . . .
C52B C 0.4192(2) 0.15348(16) 0.73236(14) 0.0178(6) Uani 1 1 d . . . . .
H52B H 0.458764 0.164945 0.704817 0.021 Uiso 1 1 calc R . . . .
C53B C 0.4463(2) 0.10967(17) 0.76439(14) 0.0197(7) Uani 1 1 d . . . . .
C54B C 0.3910(2) 0.09289(17) 0.80710(14) 0.0194(6) Uani 1 1 d . . . . .
H54B H 0.409328 0.063919 0.828826 0.023 Uiso 1 1 calc R . . . .
C55B C 0.3076(2) 0.12059(17) 0.81637(13) 0.0176(6) Uani 1 1 d . . . . .
C56B C 0.2799(2) 0.16319(16) 0.78325(13) 0.0164(6) Uani 1 1 d . . . . .
H56B H 0.222974 0.180373 0.790136 0.020 Uiso 1 1 calc R . . . .
C57B C 0.5357(2) 0.0785(2) 0.75357(18) 0.0295(8) Uani 1 1 d . . . . .
C58B C 0.2456(2) 0.10310(19) 0.86147(14) 0.0215(7) Uani 1 1 d . . . . .
C59B C 0.3443(2) 0.21483(17) 0.63889(13) 0.0171(6) Uani 1 1 d . . . . .
C60B C 0.3737(2) 0.26543(17) 0.60848(14) 0.0185(6) Uani 1 1 d . . . . .
H60B H 0.371935 0.315086 0.626362 0.022 Uiso 1 1 calc R . . . .
C61B C 0.4056(2) 0.24324(18) 0.55199(14) 0.0226(7) Uani 1 1 d . . . . .
C62B C 0.4067(2) 0.16987(18) 0.52271(14) 0.0213(7) Uani 1 1 d . . . . .
H62B H 0.429579 0.155457 0.485508 0.026 Uiso 1 1 calc R . . . .
C63B C 0.3727(2) 0.11851(17) 0.55071(14) 0.0202(7) Uani 1 1 d . . . . .
C64B C 0.3433(2) 0.14079(17) 0.60729(14) 0.0200(7) Uani 1 1 d . . . . .
H64B H 0.322017 0.105014 0.625114 0.024 Uiso 1 1 calc R . . . .
C65B C 0.4381(3) 0.3001(2) 0.52247(18) 0.0394(10) Uani 1 1 d . . . . .
C66B C 0.3639(3) 0.03793(18) 0.51980(15) 0.0264(7) Uani 1 1 d . . . . .
B1B B 0.3059(2) 0.23714(19) 0.70525(15) 0.0169(7) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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
3 -6 15 0.0301
-3 6 -15 0.0301
-8 0 7 0.0770
8 0 -7 0.0458
-1 -11 -2 0.0219
1 11 2 0.0149
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 P2 93.28(3) . . ?
C1 Ir1 P1 93.09(9) . . ?
C1 Ir1 P2 160.05(10) . . ?
C2 Ir1 P1 90.66(9) . . ?
C2 Ir1 P2 162.10(9) . . ?
C2 Ir1 C1 36.45(13) . . ?
C2 Ir1 C5 79.55(12) . . ?
C5 Ir1 P1 164.44(9) . . ?
C5 Ir1 P2 92.57(9) . . ?
C5 Ir1 C1 86.22(12) . . ?
C6 Ir1 P1 157.97(9) . . ?
C6 Ir1 P2 87.73(9) . . ?
C6 Ir1 C1 79.39(13) . . ?
C6 Ir1 C2 95.10(13) . . ?
C6 Ir1 C5 36.77(12) . . ?
C9 P1 Ir1 116.57(11) . . ?
C9 P1 C10 100.47(15) . . ?
C9 P1 C16 105.03(15) . . ?
C10 P1 Ir1 115.43(10) . . ?
C16 P1 Ir1 113.79(10) . . ?
C16 P1 C10 103.83(14) . . ?
C22 P2 Ir1 116.36(11) . . ?
C23 P2 Ir1 117.34(10) . . ?
C23 P2 C22 100.27(15) . . ?
C29 P2 Ir1 110.61(11) . . ?
C29 P2 C22 102.81(16) . . ?
C29 P2 C23 108.01(15) . . ?
C2 C1 Ir1 71.31(18) . . ?
C2 C1 C8 124.1(3) . . ?
C8 C1 Ir1 113.1(2) . . ?
C1 C2 Ir1 72.25(19) . . ?
C1 C2 C3 125.2(3) . . ?
C3 C2 Ir1 109.7(2) . . ?
C2 C3 C4 113.7(3) . . ?
C5 C4 C3 112.6(3) . . ?
C4 C5 Ir1 113.3(2) . . ?
C6 C5 Ir1 71.19(18) . . ?
C6 C5 C4 125.1(3) . . ?
C5 C6 Ir1 72.04(18) . . ?
C5 C6 C7 125.2(3) . . ?
C7 C6 Ir1 109.7(2) . . ?
C6 C7 C8 113.0(3) . . ?
C1 C8 C7 112.5(3) . . ?
C11 C10 P1 122.2(3) . . ?
C11 C10 C15 118.7(3) . . ?
C15 C10 P1 119.0(3) . . ?
C10 C11 C12 120.8(3) . . ?
C13 C12 C11 119.9(4) . . ?
C12 C13 C14 120.0(3) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C10 120.4(4) . . ?
C17 C16 P1 118.7(2) . . ?
C21 C16 P1 122.1(2) . . ?
C21 C16 C17 119.1(3) . . ?
C18 C17 C16 120.1(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 119.8(3) . . ?
C19 C20 C21 120.5(3) . . ?
C20 C21 C16 120.1(3) . . ?
C24 C23 P2 116.4(2) . . ?
C28 C23 P2 124.8(2) . . ?
C28 C23 C24 118.8(3) . . ?
C25 C24 C23 120.2(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 119.8(3) . . ?
C26 C27 C28 120.5(3) . . ?
C23 C28 C27 120.3(3) . . ?
C30 C29 P2 122.5(3) . . ?
C30 C29 C34 118.6(3) . . ?
C34 C29 P2 118.7(2) . . ?
C31 C30 C29 120.3(3) . . ?
C32 C31 C30 120.3(3) . . ?
C31 C32 C33 120.4(3) . . ?
C32 C33 C34 119.3(3) . . ?
C33 C34 C29 121.2(3) . . ?
P2B Ir1B P1B 92.85(3) . . ?
C1B Ir1B P1B 93.24(9) . . ?
C1B Ir1B P2B 160.06(11) . . ?
C2B Ir1B P1B 90.71(10) . . ?
C2B Ir1B P2B 162.51(10) . . ?
C2B Ir1B C1B 36.19(14) . . ?
C2B Ir1B C5B 79.95(13) . . ?
C5B Ir1B P1B 164.51(9) . . ?
C5B Ir1B P2B 92.58(9) . . ?
C5B Ir1B C1B 86.51(13) . . ?
C6B Ir1B P1B 157.96(9) . . ?
C6B Ir1B P2B 87.83(10) . . ?
C6B Ir1B C1B 79.51(13) . . ?
C6B Ir1B C2B 95.23(13) . . ?
C6B Ir1B C5B 36.86(13) . . ?
C9B P1B Ir1B 116.85(12) . . ?
C9B P1B C10B 100.70(17) . . ?
C10B P1B Ir1B 114.02(11) . . ?
C16B P1B Ir1B 114.55(11) . . ?
C16B P1B C9B 104.62(16) . . ?
C16B P1B C10B 104.40(16) . . ?
C22B P2B Ir1B 116.70(11) . . ?
C23B P2B Ir1B 116.78(10) . . ?
C23B P2B C22B 99.84(15) . . ?
C29B P2B Ir1B 110.72(11) . . ?
C29B P2B C22B 103.26(16) . . ?
C29B P2B C23B 108.20(15) . . ?
C2B C1B Ir1B 71.15(19) . . ?
C2B C1B C8B 123.9(4) . . ?
C8B C1B Ir1B 112.5(2) . . ?
C1B C2B Ir1B 72.7(2) . . ?
C1B C2B C3B 125.2(3) . . ?
C3B C2B Ir1B 109.2(2) . . ?
C2B C3B C4B 113.5(3) . . ?
C5B C4B C3B 113.5(3) . . ?
C4B C5B Ir1B 112.5(2) . . ?
C6B C5B Ir1B 71.06(18) . . ?
C6B C5B C4B 124.7(3) . . ?
C5B C6B Ir1B 72.08(18) . . ?
C5B C6B C7B 125.2(3) . . ?
C7B C6B Ir1B 109.7(2) . . ?
C6B C7B C8B 113.0(3) . . ?
C1B C8B C7B 113.0(3) . . ?
C11B C10B P1B 121.9(3) . . ?
C11B C10B C15B 119.5(3) . . ?
C15B C10B P1B 118.4(3) . . ?
C10B C11B C12B 119.7(4) . . ?
C13B C12B C11B 119.9(5) . . ?
C14B C13B C12B 120.7(4) . . ?
C13B C14B C15B 120.2(5) . . ?
C14B C15B C10B 119.9(4) . . ?
C17B C16B P1B 119.6(2) . . ?
C21B C16B P1B 121.5(3) . . ?
C21B C16B C17B 118.9(3) . . ?
C18B C17B C16B 120.2(3) . . ?
C17B C18B C19B 120.1(4) . . ?
C20B C19B C18B 120.0(4) . . ?
C19B C20B C21B 120.2(3) . . ?
C20B C21B C16B 120.6(3) . . ?
C24B C23B P2B 116.6(2) . . ?
C28B C23B P2B 124.5(3) . . ?
C28B C23B C24B 118.8(3) . . ?
C25B C24B C23B 120.9(3) . . ?
C24B C25B C26B 119.9(3) . . ?
C27B C26B C25B 119.9(3) . . ?
C26B C27B C28B 120.6(3) . . ?
C23B C28B C27B 119.9(3) . . ?
C30B C29B P2B 121.9(3) . . ?
C30B C29B C34B 119.2(3) . . ?
C34B C29B P2B 118.8(3) . . ?
C31B C30B C29B 119.9(4) . . ?
C32B C31B C30B 120.3(4) . . ?
C31B C32B C33B 120.8(3) . . ?
C32B C33B C34B 119.4(4) . . ?
C33B C34B C29B 120.6(4) . . ?
C36 C35 B1 120.3(3) . . ?
C40 C35 C36 115.7(3) . . ?
C40 C35 B1 123.7(3) . . ?
C37 C36 C35 122.3(3) . . ?
C36 C37 C41 121.2(3) . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 C41 118.0(3) . . ?
C39 C38 C37 118.1(3) . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 C42 120.1(3) . . ?
C40 C39 C42 118.8(3) . . ?
C35 C40 C39 122.1(3) . . ?
F1 C41 F2 106.9(3) . . ?
F1 C41 F3 105.7(3) . . ?
F1 C41 C37 114.1(3) . . ?
F2 C41 F3 104.5(3) . . ?
F2 C41 C37 112.6(3) . . ?
F3 C41 C37 112.2(3) . . ?
F4 C42 C39 112.8(3) . . ?
F5 C42 F4 105.8(3) . . ?
F5 C42 F6 108.4(3) . . ?
F5 C42 C39 112.3(3) . . ?
F6 C42 F4 104.3(3) . . ?
F6 C42 C39 112.6(3) . . ?
C44 C43 B1 121.2(3) . . ?
C48 C43 C44 115.5(3) . . ?
C48 C43 B1 123.1(3) . . ?
C45 C44 C43 122.2(3) . . ?
C44 C45 C49 118.8(3) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 C49 120.0(3) . . ?
C45 C46 C47 118.0(3) . . ?
C46 C47 C48 121.1(3) . . ?
C46 C47 C50 118.3(3) . . ?
C48 C47 C50 120.6(3) . . ?
C47 C48 C43 122.1(3) . . ?
F7 C49 F8 105.9(3) . . ?
F7 C49 F9 106.7(3) . . ?
F7 C49 C45 112.9(3) . . ?
F8 C49 C45 111.8(3) . . ?
F9 C49 F8 106.3(3) . . ?
F9 C49 C45 112.7(3) . . ?
F10 C50 F11 105.8(3) . . ?
F10 C50 F12 106.1(3) . . ?
F10 C50 C47 112.6(3) . . ?
F11 C50 C47 112.2(3) . . ?
F12 C50 F11 105.9(3) . . ?
F12 C50 C47 113.5(3) . . ?
C52 C51 B1 122.1(3) . . ?
C56 C51 C52 115.6(3) . . ?
C56 C51 B1 121.9(3) . . ?
C53 C52 C51 122.3(3) . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 C57 122.3(3) . . ?
C54 C53 C57 116.9(3) . . ?
C55 C54 C53 117.8(3) . . ?
C54 C55 C56 121.1(3) . . ?
C54 C55 C58 119.4(3) . . ?
C56 C55 C58 119.4(3) . . ?
C55 C56 C51 122.3(3) . . ?
F13 C57 C53 111.5(3) . . ?
F14 C57 F13 102.8(3) . . ?
F14 C57 F15 111.5(3) . . ?
F14 C57 C53 115.3(3) . . ?
F15 C57 F13 100.8(3) . . ?
F15 C57 C53 113.5(3) . . ?
F16 C58 C55 107.8(3) . . ?
F16A C58 F17A 88.7(10) . . ?
F16A C58 C55 118.8(13) . . ?
F17 C58 F16 104.1(4) . . ?
F17 C58 C55 114.8(5) . . ?
F18 C58 F16 103.3(4) . . ?
F18 C58 F17 112.1(6) . . ?
F18 C58 C55 113.5(3) . . ?
F18A C58 F16A 115.0(13) . . ?
F18A C58 F17A 89.3(7) . . ?
F18A C58 C55 124.7(5) . . ?
C55 C58 F17A 103.7(4) . . ?
C60 C59 B1 122.7(3) . . ?
C64 C59 C60 115.5(3) . . ?
C64 C59 B1 121.5(3) . . ?
C61 C60 C59 121.9(3) . . ?
C60 C61 C62 121.1(3) . . ?
C60 C61 C65 121.2(3) . . ?
C62 C61 C65 117.8(3) . . ?
C63 C62 C61 118.0(3) . . ?
C62 C63 C64 120.7(3) . . ?
C62 C63 C66 121.4(3) . . ?
C64 C63 C66 117.9(3) . . ?
C63 C64 C59 122.8(3) . . ?
F19 C65 F20 107.9(4) . . ?
F19 C65 F21 104.6(4) . . ?
F19 C65 C61 114.6(3) . . ?
F20 C65 F21 103.7(4) . . ?
F20 C65 C61 113.0(3) . . ?
F21 C65 C61 112.2(3) . . ?
F22 C66 F24 104.6(3) . . ?
F22 C66 C63 113.2(3) . . ?
F23 C66 F22 109.4(3) . . ?
F23 C66 F24 104.8(3) . . ?
F23 C66 C63 112.8(3) . . ?
F24 C66 C63 111.3(3) . . ?
C43 B1 C35 112.7(3) . . ?
C43 B1 C51 104.0(2) . . ?
C43 B1 C59 113.0(3) . . ?
C51 B1 C35 112.2(3) . . ?
C51 B1 C59 111.8(3) . . ?
C59 B1 C35 103.4(2) . . ?
C36B C35B B1B 119.4(3) . . ?
C40B C35B C36B 115.3(3) . . ?
C40B C35B B1B 125.1(3) . . ?
C37B C36B C35B 122.5(3) . . ?
C36B C37B C38B 120.7(3) . . ?
C36B C37B C41B 121.5(3) . . ?
C38B C37B C41B 117.8(3) . . ?
C39B C38B C37B 118.1(3) . . ?
C38B C39B C40B 121.0(3) . . ?
C38B C39B C42B 119.2(3) . . ?
C40B C39B C42B 119.7(3) . . ?
C39B C40B C35B 122.3(3) . . ?
F1B C41B F2B 106.8(3) . . ?
F1B C41B F3B 105.7(3) . . ?
F1B C41B C37B 114.2(3) . . ?
F2B C41B F3B 104.1(3) . . ?
F2B C41B C37B 112.8(3) . . ?
F3B C41B C37B 112.4(3) . . ?
F4B C42B C39B 112.3(3) . . ?
F5B C42B F4B 105.8(3) . . ?
F5B C42B C39B 111.9(3) . . ?
F6B C42B F4B 105.8(3) . . ?
F6B C42B F5B 107.4(3) . . ?
F6B C42B C39B 113.1(3) . . ?
C44B C43B B1B 121.2(3) . . ?
C48B C43B C44B 115.7(3) . . ?
C48B C43B B1B 122.9(3) . . ?
C45B C44B C43B 122.0(3) . . ?
C44B C45B C49B 118.8(3) . . ?
C46B C45B C44B 121.2(3) . . ?
C46B C45B C49B 119.9(3) . . ?
C45B C46B C47B 118.1(3) . . ?
C46B C47B C48B 120.6(3) . . ?
C46B C47B C50B 118.3(3) . . ?
C48B C47B C50B 121.1(3) . . ?
C47B C48B C43B 122.4(3) . . ?
F7B C49B F8B 105.6(3) . . ?
F7B C49B F9B 106.4(3) . . ?
F7B C49B C45B 112.7(3) . . ?
F8B C49B F9B 106.2(3) . . ?
F8B C49B C45B 112.4(3) . . ?
F9B C49B C45B 112.9(3) . . ?
F10B C50B F11B 105.4(3) . . ?
F10B C50B F12B 106.3(3) . . ?
F10B C50B C47B 112.7(3) . . ?
F11B C50B C47B 112.7(3) . . ?
F12B C50B F11B 104.8(3) . . ?
F12B C50B C47B 114.2(3) . . ?
C52B C51B B1B 121.6(3) . . ?
C56B C51B C52B 115.7(3) . . ?
C56B C51B B1B 122.5(3) . . ?
C53B C52B C51B 122.0(3) . . ?
C52B C53B C57B 121.1(3) . . ?
C54B C53B C52B 121.0(3) . . ?
C54B C53B C57B 117.9(3) . . ?
C55B C54B C53B 117.9(3) . . ?
C54B C55B C56B 120.8(3) . . ?
C54B C55B C58B 119.5(3) . . ?
C56B C55B C58B 119.6(3) . . ?
C51B C56B C55B 122.5(3) . . ?
F13B C57B C53B 109.8(3) . . ?
F14B C57B F13B 100.9(4) . . ?
F14B C57B F15B 114.3(4) . . ?
F14B C57B C53B 116.0(3) . . ?
F15B C57B F13B 98.8(3) . . ?
F15B C57B C53B 114.4(3) . . ?
F16B C58B C55B 111.5(3) . . ?
F17B C58B F16B 106.1(3) . . ?
F17B C58B C55B 114.1(3) . . ?
F18B C58B F16B 104.3(3) . . ?
F18B C58B F17B 107.2(3) . . ?
F18B C58B C55B 112.9(3) . . ?
C60B C59B C64B 115.4(3) . . ?
C60B C59B B1B 124.2(3) . . ?
C64B C59B B1B 120.3(3) . . ?
C61B C60B C59B 121.7(3) . . ?
C60B C61B C65B 119.1(3) . . ?
C62B C61B C60B 121.5(3) . . ?
C62B C61B C65B 119.4(3) . . ?
C61B C62B C63B 117.7(3) . . ?
C62B C63B C66B 120.7(3) . . ?
C64B C63B C62B 120.6(3) . . ?
C64B C63B C66B 118.6(3) . . ?
C63B C64B C59B 123.0(3) . . ?
F19B C65B F20B 92.6(9) . . ?
F19B C65B C61B 121.0(6) . . ?
F19C C65B F20C 110.7(4) . . ?
F19C C65B F21C 108.5(4) . . ?
F19C C65B C61B 112.9(4) . . ?
F20C C65B F21C 101.1(4) . . ?
F20C C65B C61B 113.8(3) . . ?
F21B C65B F19B 113.9(12) . . ?
F21B C65B F20B 92.2(14) . . ?
F21B C65B C61B 120.1(9) . . ?
F21C C65B C61B 109.0(3) . . ?
C61B C65B F20B 106.8(5) . . ?
F22B C66B F23B 107.4(3) . . ?
F22B C66B F24B 106.6(3) . . ?
F22B C66B C63B 113.6(3) . . ?
F23B C66B F24B 105.3(3) . . ?
F23B C66B C63B 112.4(3) . . ?
F24B C66B C63B 111.1(3) . . ?
C43B B1B C35B 113.2(2) . . ?
C43B B1B C59B 113.5(3) . . ?
C51B B1B C35B 111.0(2) . . ?
C51B B1B C43B 104.0(2) . . ?
C51B B1B C59B 110.1(2) . . ?
C59B B1B C35B 105.2(2) . . ?
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
Ir1 P1 2.3263(7) . ?
Ir1 P2 2.3263(8) . ?
Ir1 C1 2.218(3) . ?
Ir1 C2 2.206(3) . ?
Ir1 C5 2.216(3) . ?
Ir1 C6 2.205(3) . ?
P1 C9 1.823(3) . ?
P1 C10 1.832(3) . ?
P1 C16 1.825(3) . ?
P2 C22 1.825(3) . ?
P2 C23 1.822(3) . ?
P2 C29 1.820(3) . ?
C1 C2 1.383(5) . ?
C1 C8 1.517(5) . ?
C2 C3 1.503(5) . ?
C3 C4 1.539(5) . ?
C4 C5 1.516(5) . ?
C5 C6 1.394(5) . ?
C6 C7 1.508(5) . ?
C7 C8 1.531(6) . ?
C10 C11 1.385(5) . ?
C10 C15 1.400(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.376(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.378(5) . ?
C16 C17 1.395(5) . ?
C16 C21 1.391(5) . ?
C17 C18 1.389(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.381(5) . ?
C20 C21 1.383(5) . ?
C23 C24 1.409(4) . ?
C23 C28 1.388(4) . ?
C24 C25 1.386(5) . ?
C25 C26 1.380(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.389(5) . ?
C29 C30 1.392(5) . ?
C29 C34 1.395(5) . ?
C30 C31 1.386(5) . ?
C31 C32 1.381(6) . ?
C32 C33 1.383(5) . ?
C33 C34 1.387(5) . ?
Ir1B P1B 2.3232(8) . ?
Ir1B P2B 2.3232(8) . ?
Ir1B C1B 2.227(3) . ?
Ir1B C2B 2.208(3) . ?
Ir1B C5B 2.220(3) . ?
Ir1B C6B 2.207(3) . ?
P1B C9B 1.821(3) . ?
P1B C10B 1.829(3) . ?
P1B C16B 1.818(3) . ?
P2B C22B 1.830(3) . ?
P2B C23B 1.824(3) . ?
P2B C29B 1.821(3) . ?
C1B C2B 1.377(6) . ?
C1B C8B 1.518(5) . ?
C2B C3B 1.508(6) . ?
C3B C4B 1.534(6) . ?
C4B C5B 1.512(5) . ?
C5B C6B 1.399(5) . ?
C6B C7B 1.509(5) . ?
C7B C8B 1.527(6) . ?
C10B C11B 1.388(6) . ?
C10B C15B 1.397(5) . ?
C11B C12B 1.397(6) . ?
C12B C13B 1.380(8) . ?
C13B C14B 1.366(8) . ?
C14B C15B 1.389(6) . ?
C16B C17B 1.396(5) . ?
C16B C21B 1.389(5) . ?
C17B C18B 1.384(5) . ?
C18B C19B 1.385(5) . ?
C19B C20B 1.375(6) . ?
C20B C21B 1.385(5) . ?
C23B C24B 1.396(5) . ?
C23B C28B 1.392(5) . ?
C24B C25B 1.380(5) . ?
C25B C26B 1.382(5) . ?
C26B C27B 1.379(5) . ?
C27B C28B 1.393(5) . ?
C29B C30B 1.397(5) . ?
C29B C34B 1.398(5) . ?
C30B C31B 1.384(5) . ?
C31B C32B 1.378(6) . ?
C32B C33B 1.382(6) . ?
C33B C34B 1.385(5) . ?
F1 C41 1.326(4) . ?
F2 C41 1.329(4) . ?
F3 C41 1.351(5) . ?
F4 C42 1.328(4) . ?
F5 C42 1.300(5) . ?
F6 C42 1.312(4) . ?
F7 C49 1.332(4) . ?
F8 C49 1.340(4) . ?
F9 C49 1.340(4) . ?
F10 C50 1.335(4) . ?
F11 C50 1.350(4) . ?
F12 C50 1.340(4) . ?
F13 C57 1.386(4) . ?
F14 C57 1.301(4) . ?
F15 C57 1.319(4) . ?
F16 C58 1.425(5) . ?
F16A C58 1.27(3) . ?
F17 C58 1.303(10) . ?
F17A C58 1.735(10) . ?
F18 C58 1.285(5) . ?
F18A C58 1.223(9) . ?
F19 C65 1.292(5) . ?
F20 C65 1.310(5) . ?
F21 C65 1.335(5) . ?
F22 C66 1.325(4) . ?
F23 C66 1.318(5) . ?
F24 C66 1.360(5) . ?
C35 C36 1.403(5) . ?
C35 C40 1.395(5) . ?
C35 B1 1.644(5) . ?
C36 C37 1.393(5) . ?
C37 C38 1.388(5) . ?
C37 C41 1.489(5) . ?
C38 C39 1.374(5) . ?
C39 C40 1.400(5) . ?
C39 C42 1.502(5) . ?
C43 C44 1.403(5) . ?
C43 C48 1.402(5) . ?
C43 B1 1.632(4) . ?
C44 C45 1.391(5) . ?
C45 C46 1.379(5) . ?
C45 C49 1.497(5) . ?
C46 C47 1.384(5) . ?
C47 C48 1.390(5) . ?
C47 C50 1.494(5) . ?
C51 C52 1.407(4) . ?
C51 C56 1.394(4) . ?
C51 B1 1.639(5) . ?
C52 C53 1.387(4) . ?
C53 C54 1.390(4) . ?
C53 C57 1.488(4) . ?
C54 C55 1.382(4) . ?
C55 C56 1.392(5) . ?
C55 C58 1.481(5) . ?
C59 C60 1.407(5) . ?
C59 C64 1.394(5) . ?
C59 B1 1.641(5) . ?
C60 C61 1.389(5) . ?
C61 C62 1.392(5) . ?
C61 C65 1.496(5) . ?
C62 C63 1.379(5) . ?
C63 C64 1.391(5) . ?
C63 C66 1.502(5) . ?
F1B C41B 1.330(4) . ?
F2B C41B 1.332(4) . ?
F3B C41B 1.348(5) . ?
F4B C42B 1.332(4) . ?
F5B C42B 1.318(4) . ?
F6B C42B 1.318(4) . ?
F7B C49B 1.339(4) . ?
F8B C49B 1.340(4) . ?
F9B C49B 1.342(4) . ?
F10B C50B 1.313(4) . ?
F11B C50B 1.327(4) . ?
F12B C50B 1.321(4) . ?
F13B C57B 1.413(5) . ?
F14B C57B 1.262(4) . ?
F15B C57B 1.290(4) . ?
F16B C58B 1.344(4) . ?
F17B C58B 1.323(4) . ?
F18B C58B 1.322(4) . ?
F19B C65B 1.245(12) . ?
F19C C65B 1.269(6) . ?
F20B C65B 1.625(16) . ?
F20C C65B 1.326(5) . ?
F21B C65B 1.16(2) . ?
F21C C65B 1.390(6) . ?
F22B C66B 1.331(4) . ?
F23B C66B 1.344(4) . ?
F24B C66B 1.349(4) . ?
C35B C36B 1.405(4) . ?
C35B C40B 1.398(4) . ?
C35B B1B 1.645(5) . ?
C36B C37B 1.387(4) . ?
C37B C38B 1.390(5) . ?
C37B C41B 1.484(5) . ?
C38B C39B 1.377(5) . ?
C39B C40B 1.395(4) . ?
C39B C42B 1.501(4) . ?
C43B C44B 1.406(4) . ?
C43B C48B 1.396(4) . ?
C43B B1B 1.641(4) . ?
C44B C45B 1.389(4) . ?
C45B C46B 1.380(5) . ?
C45B C49B 1.492(4) . ?
C46B C47B 1.390(5) . ?
C47B C48B 1.394(4) . ?
C47B C50B 1.492(5) . ?
C51B C52B 1.404(4) . ?
C51B C56B 1.391(4) . ?
C51B B1B 1.641(4) . ?
C52B C53B 1.388(4) . ?
C53B C54B 1.386(5) . ?
C53B C57B 1.498(5) . ?
C54B C55B 1.382(4) . ?
C55B C56B 1.392(4) . ?
C55B C58B 1.491(4) . ?
C59B C60B 1.401(4) . ?
C59B C64B 1.402(4) . ?
C59B B1B 1.643(5) . ?
C60B C61B 1.397(5) . ?
C61B C62B 1.383(5) . ?
C61B C65B 1.494(5) . ?
C62B C63B 1.387(5) . ?
C63B C64B 1.385(5) . ?
C63B C66B 1.496(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346661
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
2.9973 -6.0099 14.9993 0.4782 -0.8918 -0.1958
-2.9973 6.0099 -14.9993 -0.4782 0.8918 0.1958
-8.0013 -0.0042 7.0015 -0.0132 0.0274 -0.9602
8.0013 0.0042 -7.0015 0.0132 -0.0274 0.9602
-1.0031 -10.9964 -2.0050 0.8792 0.4818 -0.0257
1.0031 10.9964 2.0050 -0.8792 -0.4818 0.0257
