#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:54:19 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295169 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/22/1572271.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_1572271
loop_
_publ_author_name
'MacKenzie, Ross E.'
'Hajdu, Tomáš'
'Seed, John A.'
'Whitehead, George F. S.'
'Adams, Ralph W.'
'Chilton, Nicholas F.'
'Collison, David'
'McInnes, Eric J. L.'
'Goodwin, Conrad A. P.'
_publ_section_title
;
 δ-Bonding modulates the electronic structure of formally divalent
 nd¹ rare earth arene complexes.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15160
_journal_page_last               15169
_journal_paper_doi               10.1039/d4sc03005b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C72 H100 I N2 Y, 2(C7 H8)'
_chemical_formula_sum            'C86 H116 I N2 Y'
_chemical_formula_weight         1393.61
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-15 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.423(2)
_cell_angle_beta                 110.358(2)
_cell_angle_gamma                92.402(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8601(4)
_cell_length_b                   15.1451(4)
_cell_length_c                   19.2635(5)
_cell_measurement_reflns_used    21092
_cell_measurement_temperature    100.0(8)
_cell_measurement_theta_max      30.9710
_cell_measurement_theta_min      2.2520
_cell_volume                     3786.70(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  59.00   0.50   10.00    --   -8.91  77.00 -60.00  164
  2  ω     21.00  63.00   0.50   10.00    --   -8.91  77.00  60.00   84
  3  ω    -25.00  13.00   0.50   10.00    --   -8.91  77.00-180.00   76
  4  ω    -27.00  10.00   0.50   10.00    --   -8.91  77.00  60.00   74
  5  ω     -1.00  78.00   0.50   10.00    --    8.91  77.00 120.00  158
  6  ω      0.00  81.00   0.50   10.00    --    8.91  77.00-120.00  162
  7  ω      1.00  79.00   0.50   10.00    --    8.91  77.00   0.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0245394000
_diffrn_orient_matrix_UB_12      0.0179758000
_diffrn_orient_matrix_UB_13      -0.0238247000
_diffrn_orient_matrix_UB_21      0.0448765000
_diffrn_orient_matrix_UB_22      0.0108512000
_diffrn_orient_matrix_UB_23      0.0310714000
_diffrn_orient_matrix_UB_31      0.0192382000
_diffrn_orient_matrix_UB_32      -0.0419234000
_diffrn_orient_matrix_UB_33      -0.0032029000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.131
_diffrn_reflns_theta_min         2.255
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         20193
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0393
_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)+(0.0417P)²+1.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15061
_reflns_number_total             20193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03005b2.cif
_cod_data_source_block           ccapg101
_cod_depositor_comments
'Adding full bibliography for 1572261--1572275.cif.'
_cod_database_code               1572271
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         Y(NHC6H3(C6H2(C3H7)3)2)2I(C7H8)2
_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   0.831
_shelx_estimated_absorpt_t_min   0.587
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1 \\sim N2-H2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 C80, C81, C82, C83, C84, C85, C86
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34), C49(H49),
 C52(H52), C55(H55), C64(H64), C67(H67), C70(H70)
5.b Me refined with riding coordinates:
 C73(H73A,H73B,H73C), C80(H80A,H80B,H80C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C39(H39),
 C40(H40), C41(H41), C45(H45), C47(H47), C60(H60), C62(H62), C75(H75), C76(H76),
  C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_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 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.721
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
I1 I 0.02620(2) 0.72730(2) 0.05027(2) 0.02313(5) Uani 1 1 d . . . . .
Y1 Y 0.20581(2) 0.71401(2) 0.18416(2) 0.01319(5) Uani 1 1 d . . . . .
N1 N 0.32835(13) 0.81176(11) 0.17735(9) 0.0151(3) Uani 1 1 d D . . . .
H1 H 0.3164(18) 0.8612(13) 0.1782(13) 0.018 Uiso 1 1 d D U . . .
N2 N 0.13832(13) 0.67729(11) 0.26932(9) 0.0158(3) Uani 1 1 d D . . . .
H2 H 0.1244(17) 0.6275(13) 0.2623(13) 0.019 Uiso 1 1 d D U . . .
C1 C 0.42357(14) 0.80225(13) 0.17071(10) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.46059(14) 0.71538(13) 0.17623(10) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.55657(15) 0.69897(13) 0.17323(11) 0.0166(4) Uani 1 1 d . . . . .
H3 H 0.579709 0.640406 0.178291 0.020 Uiso 1 1 calc R U . . .
C4 C 0.61913(15) 0.76780(14) 0.16286(11) 0.0188(4) Uani 1 1 d . . . . .
H4 H 0.685905 0.757293 0.162201 0.023 Uiso 1 1 calc R U . . .
C5 C 0.58220(15) 0.85226(14) 0.15348(11) 0.0177(4) Uani 1 1 d . . . . .
H5 H 0.623918 0.898857 0.144297 0.021 Uiso 1 1 calc R U . . .
C6 C 0.48627(15) 0.87179(13) 0.15695(10) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.38512(14) 0.64285(12) 0.17770(10) 0.0129(4) Uani 1 1 d . . . . .
C8 C 0.37818(14) 0.61213(13) 0.24513(11) 0.0147(4) Uani 1 1 d . . . . .
C9 C 0.29706(15) 0.55329(13) 0.24280(11) 0.0152(4) Uani 1 1 d . . . . .
H9 H 0.292954 0.532172 0.288054 0.018 Uiso 1 1 calc R U . . .
C10 C 0.22128(15) 0.52413(13) 0.17605(11) 0.0150(4) Uani 1 1 d . . . . .
C11 C 0.23161(15) 0.55267(13) 0.10995(11) 0.0161(4) Uani 1 1 d . . . . .
H11 H 0.181367 0.533114 0.064145 0.019 Uiso 1 1 calc R U . . .
C12 C 0.31388(15) 0.60925(13) 0.10938(11) 0.0150(4) Uani 1 1 d . . . . .
C13 C 0.46060(15) 0.64107(14) 0.31789(11) 0.0183(4) Uani 1 1 d . . . . .
H13 H 0.485030 0.702832 0.312485 0.022 Uiso 1 1 calc R U . . .
C14 C 0.42305(18) 0.64066(15) 0.38363(11) 0.0251(5) Uani 1 1 d . . . . .
H14A H 0.357783 0.670334 0.370254 0.038 Uiso 1 1 calc R U . . .
H14B H 0.474565 0.671871 0.426018 0.038 Uiso 1 1 calc R U . . .
H14C H 0.412717 0.579497 0.396795 0.038 Uiso 1 1 calc R U . . .
C15 C 0.55258(17) 0.58162(17) 0.33390(13) 0.0295(5) Uani 1 1 d . . . . .
H15A H 0.530311 0.520440 0.338822 0.044 Uiso 1 1 calc R U . . .
H15B H 0.606855 0.601706 0.380057 0.044 Uiso 1 1 calc R U . . .
H15C H 0.579283 0.584766 0.293046 0.044 Uiso 1 1 calc R U . . .
C16 C 0.13605(15) 0.45894(13) 0.17763(12) 0.0173(4) Uani 1 1 d . . . . .
H16 H 0.119215 0.472797 0.222846 0.021 Uiso 1 1 calc R U . . .
C17 C 0.03728(16) 0.46316(16) 0.11077(13) 0.0277(5) Uani 1 1 d . . . . .
H17A H 0.015759 0.524287 0.104327 0.042 Uiso 1 1 calc R U . . .
H17B H -0.017005 0.425393 0.118603 0.042 Uiso 1 1 calc R U . . .
H17C H 0.049530 0.442534 0.066342 0.042 Uiso 1 1 calc R U . . .
C18 C 0.17632(18) 0.36592(15) 0.18523(15) 0.0320(6) Uani 1 1 d . . . . .
H18A H 0.193363 0.350568 0.141479 0.048 Uiso 1 1 calc R U . . .
H18B H 0.123271 0.323633 0.189449 0.048 Uiso 1 1 calc R U . . .
H18C H 0.238189 0.363851 0.229641 0.048 Uiso 1 1 calc R U . . .
C19 C 0.33232(16) 0.62682(14) 0.03726(11) 0.0175(4) Uani 1 1 d . . . . .
H19 H 0.380235 0.680189 0.045275 0.021 Uiso 1 1 calc R U . . .
C20 C 0.23567(18) 0.64350(18) -0.02869(12) 0.0308(6) Uani 1 1 d . . . . .
H20A H 0.189069 0.590714 -0.039347 0.046 Uiso 1 1 calc R U . . .
H20B H 0.254748 0.656850 -0.072058 0.046 Uiso 1 1 calc R U . . .
H20C H 0.201015 0.693659 -0.017097 0.046 Uiso 1 1 calc R U . . .
C21 C 0.38698(19) 0.54757(16) 0.02111(14) 0.0305(5) Uani 1 1 d . . . . .
H21A H 0.452127 0.541139 0.062079 0.046 Uiso 1 1 calc R U . . .
H21B H 0.400864 0.557087 -0.024872 0.046 Uiso 1 1 calc R U . . .
H21C H 0.342924 0.493787 0.015773 0.046 Uiso 1 1 calc R U . . .
C22 C 0.45246(14) 0.96492(13) 0.14024(11) 0.0141(4) Uani 1 1 d . . . . .
C23 C 0.50153(15) 1.03525(13) 0.19022(11) 0.0152(4) Uani 1 1 d . . . . .
C24 C 0.47888(15) 1.12184(13) 0.16870(11) 0.0168(4) Uani 1 1 d . . . . .
H24 H 0.511775 1.168876 0.202702 0.020 Uiso 1 1 calc R U . . .
C25 C 0.40984(15) 1.14203(13) 0.09921(11) 0.0160(4) Uani 1 1 d . . . . .
C26 C 0.36050(15) 1.07235(13) 0.05165(11) 0.0167(4) Uani 1 1 d . . . . .
H26 H 0.311666 1.084810 0.004566 0.020 Uiso 1 1 calc R U . . .
C27 C 0.37989(15) 0.98416(13) 0.07036(11) 0.0145(4) Uani 1 1 d . . . . .
C28 C 0.58183(16) 1.02044(14) 0.26651(11) 0.0190(4) Uani 1 1 d . . . . .
H28 H 0.577100 0.956591 0.278368 0.023 Uiso 1 1 calc R U . . .
C29 C 0.69108(17) 1.04272(17) 0.26695(13) 0.0301(5) Uani 1 1 d . . . . .
H29A H 0.704679 1.005619 0.229788 0.045 Uiso 1 1 calc R U . . .
H29B H 0.741196 1.031631 0.316049 0.045 Uiso 1 1 calc R U . . .
H29C H 0.697122 1.105120 0.255277 0.045 Uiso 1 1 calc R U . . .
C30 C 0.56515(17) 1.07588(15) 0.32792(12) 0.0243(5) Uani 1 1 d . . . . .
H30A H 0.580678 1.138428 0.321738 0.036 Uiso 1 1 calc R U . . .
H30B H 0.610806 1.056882 0.376291 0.036 Uiso 1 1 calc R U . . .
H30C H 0.493307 1.067757 0.324989 0.036 Uiso 1 1 calc R U . . .
C31 C 0.39587(16) 1.23882(13) 0.07825(12) 0.0201(4) Uani 1 1 d . . . . .
H31 H 0.403805 1.273503 0.124446 0.024 Uiso 1 1 calc R U . . .
C32 C 0.48137(19) 1.27214(16) 0.05058(15) 0.0353(6) Uani 1 1 d . . . . .
H32A H 0.548555 1.264445 0.089075 0.053 Uiso 1 1 calc R U . . .
H32B H 0.473481 1.334926 0.039063 0.053 Uiso 1 1 calc R U . . .
H32C H 0.476902 1.238405 0.005872 0.053 Uiso 1 1 calc R U . . .
C33 C 0.29133(17) 1.25783(15) 0.02184(13) 0.0276(5) Uani 1 1 d . . . . .
H33A H 0.283302 1.228588 -0.025531 0.041 Uiso 1 1 calc R U . . .
H33B H 0.286344 1.321762 0.015088 0.041 Uiso 1 1 calc R U . . .
H33C H 0.236902 1.235405 0.039558 0.041 Uiso 1 1 calc R U . . .
C34 C 0.32315(16) 0.91216(14) 0.01327(11) 0.0182(4) Uani 1 1 d . . . . .
H34 H 0.346790 0.853724 0.034993 0.022 Uiso 1 1 calc R U . . .
C35 C 0.34853(18) 0.92117(15) -0.05755(12) 0.0260(5) Uani 1 1 d . . . . .
H35A H 0.322827 0.976675 -0.081314 0.039 Uiso 1 1 calc R U . . .
H35B H 0.315696 0.871356 -0.091481 0.039 Uiso 1 1 calc R U . . .
H35C H 0.423345 0.921257 -0.045277 0.039 Uiso 1 1 calc R U . . .
C36 C 0.20649(16) 0.91289(15) -0.00457(12) 0.0246(5) Uani 1 1 d . . . . .
H36A H 0.191213 0.905566 0.041100 0.037 Uiso 1 1 calc R U . . .
H36B H 0.172411 0.864282 -0.039518 0.037 Uiso 1 1 calc R U . . .
H36C H 0.181235 0.969273 -0.026722 0.037 Uiso 1 1 calc R U . . .
C37 C 0.11771(14) 0.70064(13) 0.33209(10) 0.0131(4) Uani 1 1 d . . . . .
C38 C 0.13114(15) 0.79055(13) 0.35584(11) 0.0155(4) Uani 1 1 d . . . . .
C39 C 0.11701(17) 0.81470(14) 0.42119(11) 0.0215(4) Uani 1 1 d . . . . .
H39 H 0.130268 0.874528 0.438246 0.026 Uiso 1 1 calc R U . . .
C40 C 0.08381(17) 0.75303(15) 0.46219(12) 0.0239(5) Uani 1 1 d . . . . .
H40 H 0.074787 0.770234 0.506980 0.029 Uiso 1 1 calc R U . . .
C41 C 0.06414(16) 0.66603(14) 0.43652(11) 0.0198(4) Uani 1 1 d . . . . .
H41 H 0.039001 0.624153 0.463346 0.024 Uiso 1 1 calc R U . . .
C42 C 0.08018(15) 0.63842(13) 0.37267(11) 0.0160(4) Uani 1 1 d . . . . .
C43 C 0.15347(15) 0.85992(13) 0.30772(11) 0.0147(4) Uani 1 1 d . . . . .
C44 C 0.25287(15) 0.89897(13) 0.32351(11) 0.0152(4) Uani 1 1 d . . . . .
C45 C 0.26795(15) 0.96530(13) 0.27827(11) 0.0178(4) Uani 1 1 d . . . . .
H45 H 0.335357 0.991133 0.289010 0.021 Uiso 1 1 calc R U . . .
C46 C 0.18798(15) 0.99541(13) 0.21773(11) 0.0165(4) Uani 1 1 d . . . . .
C47 C 0.09004(15) 0.95680(14) 0.20363(11) 0.0181(4) Uani 1 1 d . . . . .
H47 H 0.034451 0.976364 0.162719 0.022 Uiso 1 1 calc R U . . .
C48 C 0.07050(15) 0.89046(13) 0.24736(11) 0.0162(4) Uani 1 1 d . . . . .
C49 C 0.34316(16) 0.87277(14) 0.39084(11) 0.0198(4) Uani 1 1 d . . . . .
H49 H 0.326098 0.812366 0.405169 0.024 Uiso 1 1 calc R U . . .
C50 C 0.44416(16) 0.86915(15) 0.37619(12) 0.0231(5) Uani 1 1 d . . . . .
H50A H 0.432217 0.836738 0.329498 0.035 Uiso 1 1 calc R U . . .
H50B H 0.494571 0.838987 0.416787 0.035 Uiso 1 1 calc R U . . .
H50C H 0.470617 0.929398 0.372856 0.035 Uiso 1 1 calc R U . . .
C51 C 0.35851(18) 0.93631(18) 0.45702(12) 0.0313(6) Uani 1 1 d . . . . .
H51A H 0.375638 0.996132 0.444511 0.047 Uiso 1 1 calc R U . . .
H51B H 0.414757 0.916749 0.500254 0.047 Uiso 1 1 calc R U . . .
H51C H 0.294884 0.936466 0.468408 0.047 Uiso 1 1 calc R U . . .
C52 C 0.20963(16) 1.06791(14) 0.17020(12) 0.0211(4) Uani 1 1 d . . . . .
H52 H 0.264156 1.047285 0.151751 0.025 Uiso 1 1 calc R U . . .
C53 C 0.11601(18) 1.08799(18) 0.10257(14) 0.0358(6) Uani 1 1 d . . . . .
H53A H 0.087684 1.033182 0.074080 0.054 Uiso 1 1 calc R U . . .
H53B H 0.136857 1.130047 0.071406 0.054 Uiso 1 1 calc R U . . .
H53C H 0.063465 1.113624 0.118854 0.054 Uiso 1 1 calc R U . . .
C54 C 0.25250(19) 1.15198(14) 0.21694(14) 0.0283(5) Uani 1 1 d . . . . .
H54A H 0.200824 1.173716 0.236145 0.042 Uiso 1 1 calc R U . . .
H54B H 0.269297 1.197192 0.186276 0.042 Uiso 1 1 calc R U . . .
H54C H 0.314882 1.138983 0.258408 0.042 Uiso 1 1 calc R U . . .
C55 C -0.04025(16) 0.85808(15) 0.23337(12) 0.0222(5) Uani 1 1 d . . . . .
H55 H -0.040433 0.793275 0.242949 0.027 Uiso 1 1 calc R U . . .
C56 C -0.11407(16) 0.87187(17) 0.15444(12) 0.0279(5) Uani 1 1 d . . . . .
H56A H -0.122668 0.935265 0.146097 0.042 Uiso 1 1 calc R U . . .
H56B H -0.181079 0.842317 0.147743 0.042 Uiso 1 1 calc R U . . .
H56C H -0.085741 0.846864 0.118957 0.042 Uiso 1 1 calc R U . . .
C57 C -0.08296(19) 0.9040(2) 0.28668(14) 0.0409(7) Uani 1 1 d . . . . .
H57A H -0.038506 0.894122 0.337817 0.061 Uiso 1 1 calc R U . . .
H57B H -0.152749 0.879858 0.278823 0.061 Uiso 1 1 calc R U . . .
H57C H -0.085009 0.967634 0.277559 0.061 Uiso 1 1 calc R U . . .
C58 C 0.05449(15) 0.54342(13) 0.34622(11) 0.0159(4) Uani 1 1 d . . . . .
C59 C 0.11894(15) 0.47551(14) 0.38223(11) 0.0176(4) Uani 1 1 d . . . . .
C60 C 0.09056(16) 0.38846(14) 0.35787(12) 0.0208(4) Uani 1 1 d . . . . .
H60 H 0.134355 0.343117 0.382289 0.025 Uiso 1 1 calc R U . . .
C61 C 0.00102(16) 0.36520(13) 0.29944(11) 0.0189(4) Uani 1 1 d . . . . .
C62 C -0.06212(15) 0.43279(14) 0.26428(11) 0.0186(4) Uani 1 1 d . . . . .
H62 H -0.123839 0.418210 0.223993 0.022 Uiso 1 1 calc R U . . .
C63 C -0.03726(15) 0.52107(13) 0.28654(11) 0.0167(4) Uani 1 1 d . . . . .
C64 C 0.21578(16) 0.49484(14) 0.44949(11) 0.0217(5) Uani 1 1 d . . . . .
H64 H 0.235445 0.559231 0.450294 0.026 Uiso 1 1 calc R U . . .
C65 C 0.19352(18) 0.47496(17) 0.52083(12) 0.0293(5) Uani 1 1 d . . . . .
H65A H 0.135174 0.508665 0.521845 0.044 Uiso 1 1 calc R U . . .
H65B H 0.254467 0.491938 0.563968 0.044 Uiso 1 1 calc R U . . .
H65C H 0.176757 0.411628 0.522111 0.044 Uiso 1 1 calc R U . . .
C66 C 0.30725(17) 0.44237(15) 0.44820(13) 0.0265(5) Uani 1 1 d . . . . .
H66A H 0.294137 0.379701 0.455667 0.040 Uiso 1 1 calc R U . . .
H66B H 0.369873 0.464579 0.487854 0.040 Uiso 1 1 calc R U . . .
H66C H 0.316274 0.449262 0.400250 0.040 Uiso 1 1 calc R U . . .
C67 C -0.02640(17) 0.26718(14) 0.27987(12) 0.0224(5) Uani 1 1 d . . . . .
H67 H 0.039585 0.237566 0.287653 0.027 Uiso 1 1 calc R U . . .
C68 C -0.0742(2) 0.22633(16) 0.33338(14) 0.0331(6) Uani 1 1 d . . . . .
H68A H -0.025944 0.234850 0.384301 0.050 Uiso 1 1 calc R U . . .
H68B H -0.088911 0.162959 0.321962 0.050 Uiso 1 1 calc R U . . .
H68C H -0.138350 0.254975 0.328210 0.050 Uiso 1 1 calc R U . . .
C69 C -0.0958(2) 0.24747(16) 0.20029(13) 0.0348(6) Uani 1 1 d . . . . .
H69A H -0.163534 0.271223 0.191858 0.052 Uiso 1 1 calc R U . . .
H69B H -0.103581 0.183387 0.191108 0.052 Uiso 1 1 calc R U . . .
H69C H -0.065025 0.275093 0.166579 0.052 Uiso 1 1 calc R U . . .
C70 C -0.11177(16) 0.59243(14) 0.24977(11) 0.0191(4) Uani 1 1 d . . . . .
H70 H -0.069777 0.648339 0.251735 0.023 Uiso 1 1 calc R U . . .
C71 C -0.18202(18) 0.60899(18) 0.29412(14) 0.0333(6) Uani 1 1 d . . . . .
H71A H -0.224121 0.555138 0.293433 0.050 Uiso 1 1 calc R U . . .
H71B H -0.227047 0.657117 0.271970 0.050 Uiso 1 1 calc R U . . .
H71C H -0.139921 0.625318 0.345392 0.050 Uiso 1 1 calc R U . . .
C72 C -0.17658(19) 0.57271(17) 0.16881(12) 0.0307(5) Uani 1 1 d . . . . .
H72A H -0.131285 0.559430 0.141149 0.046 Uiso 1 1 calc R U . . .
H72B H -0.216073 0.624290 0.147751 0.046 Uiso 1 1 calc R U . . .
H72C H -0.224055 0.521739 0.165493 0.046 Uiso 1 1 calc R U . . .
C73 C 0.2766(2) 0.1978(2) 0.61693(16) 0.0474(7) Uani 1 1 d . . . . .
H73A H 0.236016 0.175765 0.646458 0.071 Uiso 1 1 calc R U . . .
H73B H 0.347572 0.179325 0.639031 0.071 Uiso 1 1 calc R U . . .
H73C H 0.276452 0.262437 0.615962 0.071 Uiso 1 1 calc R U . . .
C74 C 0.23013(19) 0.16051(16) 0.53916(14) 0.0311(5) Uani 1 1 d . . . . .
C75 C 0.1429(2) 0.10362(18) 0.51859(15) 0.0370(6) Uani 1 1 d . . . . .
H75 H 0.111719 0.088675 0.553992 0.044 Uiso 1 1 calc R U . . .
C76 C 0.1011(2) 0.06857(18) 0.44753(16) 0.0395(6) Uani 1 1 d . . . . .
H76 H 0.041495 0.029824 0.434525 0.047 Uiso 1 1 calc R U . . .
C77 C 0.1450(2) 0.08931(18) 0.39525(15) 0.0403(7) Uani 1 1 d . . . . .
H77 H 0.116203 0.065050 0.346353 0.048 Uiso 1 1 calc R U . . .
C78 C 0.2311(2) 0.14561(18) 0.41488(15) 0.0387(6) Uani 1 1 d . . . . .
H78 H 0.262214 0.160167 0.379360 0.046 Uiso 1 1 calc R U . . .
C79 C 0.27261(19) 0.18111(16) 0.48580(14) 0.0325(6) Uani 1 1 d . . . . .
H79 H 0.331588 0.220511 0.498219 0.039 Uiso 1 1 calc R U . . .
C80 C 0.6373(3) 1.3727(2) 0.2524(2) 0.0693(10) Uani 1 1 d . U . A 1
H80A H 0.578166 1.383583 0.207829 0.104 Uiso 1 1 calc R U . A 1
H80B H 0.679461 1.427598 0.268931 0.104 Uiso 1 1 calc R U . A 1
H80C H 0.678793 1.327602 0.241269 0.104 Uiso 1 1 calc R U . A 1
C81 C 0.5999(2) 1.34119(18) 0.31213(17) 0.0435(6) Uani 1 1 d . U . A 1
C82 C 0.4934(2) 1.33223(17) 0.29871(16) 0.0390(6) Uani 1 1 d . U . A 1
H82 H 0.445446 1.347547 0.252089 0.047 Uiso 1 1 calc R U . A 1
C83 C 0.4589(2) 1.30121(19) 0.35333(16) 0.0438(6) Uani 1 1 d . U . A 1
H83 H 0.386975 1.293979 0.343895 0.053 Uiso 1 1 calc R U . A 1
C84 C 0.5280(2) 1.28057(19) 0.42162(16) 0.0451(7) Uani 1 1 d . U . A 1
H84 H 0.503504 1.259200 0.459014 0.054 Uiso 1 1 calc R U . A 1
C85 C 0.6311(2) 1.2907(2) 0.43564(16) 0.0487(7) Uani 1 1 d . U . A 1
H85 H 0.678634 1.277117 0.482909 0.058 Uiso 1 1 calc R U . A 1
C86 C 0.6663(2) 1.32082(18) 0.38086(17) 0.0449(7) Uani 1 1 d . U . A 1
H86 H 0.738451 1.327590 0.391095 0.054 Uiso 1 1 calc R U . A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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 1 2 0.1010
0 0 1 0.0783
0 0 -1 0.0783
2 0 -1 0.0886
-2 0 1 0.0886
0 -2 1 0.2489
0 2 -1 0.2489
0 -1 -1 0.1505
-1 2 0 0.1853
-1 -1 0 0.1460
2 1 1 0.1122
-2 -1 2 0.1122
1 -2 0 0.2263
1 0 -1 0.1113
-1 0 1 0.1113
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
I1 Y1 H2 99.4(5) . . ?
I1 Y1 C11 82.66(4) . . ?
I1 Y1 C12 92.99(4) . . ?
N1 Y1 I1 107.94(4) . . ?
N1 Y1 H2 149.1(5) . . ?
N1 Y1 C7 63.96(6) . . ?
N1 Y1 C8 81.02(6) . . ?
N1 Y1 C9 109.50(6) . . ?
N1 Y1 C10 123.36(6) . . ?
N1 Y1 C11 105.91(6) . . ?
N1 Y1 C12 78.21(6) . . ?
N2 Y1 I1 103.41(4) . . ?
N2 Y1 N1 135.67(6) . . ?
N2 Y1 H2 17.2(5) . . ?
N2 Y1 C7 122.90(6) . . ?
N2 Y1 C8 93.81(6) . . ?
N2 Y1 C9 74.95(6) . . ?
N2 Y1 C10 81.99(6) . . ?
N2 Y1 C11 108.51(6) . . ?
N2 Y1 C12 130.75(6) . . ?
C7 Y1 I1 120.43(4) . . ?
C7 Y1 H2 113.8(5) . . ?
C7 Y1 C8 29.33(6) . . ?
C7 Y1 C9 50.81(5) . . ?
C7 Y1 C10 59.56(5) . . ?
C7 Y1 C11 50.26(5) . . ?
C7 Y1 C12 28.66(5) . . ?
C8 Y1 I1 141.01(4) . . ?
C8 Y1 H2 86.8(5) . . ?
C8 Y1 C9 28.54(5) . . ?
C8 Y1 C10 50.82(5) . . ?
C8 Y1 C11 58.61(6) . . ?
C8 Y1 C12 50.72(6) . . ?
C9 Y1 I1 124.99(4) . . ?
C9 Y1 H2 63.2(5) . . ?
C9 Y1 C10 28.21(5) . . ?
C9 Y1 C11 49.16(6) . . ?
C9 Y1 C12 58.00(6) . . ?
C10 Y1 I1 96.87(4) . . ?
C10 Y1 H2 65.6(5) . . ?
C10 Y1 C11 27.83(5) . . ?
C10 Y1 C12 49.78(5) . . ?
C11 Y1 H2 91.4(5) . . ?
C12 Y1 H2 115.1(5) . . ?
C12 Y1 C11 27.78(5) . . ?
Y1 N1 H1 116.1(18) . . ?
C1 N1 Y1 132.83(13) . . ?
C1 N1 H1 111.1(18) . . ?
Y1 N2 H2 104.2(18) . . ?
C37 N2 Y1 148.71(14) . . ?
C37 N2 H2 106.8(18) . . ?
N1 C1 C2 117.27(17) . . ?
N1 C1 C6 125.33(18) . . ?
C6 C1 C2 117.38(18) . . ?
C1 C2 C7 115.44(17) . . ?
C3 C2 C1 121.95(18) . . ?
C3 C2 C7 122.33(18) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.22(19) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.67(19) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.87(19) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C22 123.82(17) . . ?
C5 C6 C1 118.76(18) . . ?
C5 C6 C22 117.27(17) . . ?
C2 C7 Y1 109.97(12) . . ?
C8 C7 Y1 75.76(11) . . ?
C8 C7 C2 121.63(16) . . ?
C8 C7 C12 119.76(17) . . ?
C12 C7 Y1 80.56(11) . . ?
C12 C7 C2 118.44(17) . . ?
C7 C8 Y1 74.91(11) . . ?
C7 C8 C13 119.67(17) . . ?
C9 C8 Y1 77.52(11) . . ?
C9 C8 C7 118.92(17) . . ?
C9 C8 C13 121.37(17) . . ?
C13 C8 Y1 119.79(13) . . ?
Y1 C9 H9 120.2 . . ?
C8 C9 Y1 73.93(11) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.32(18) . . ?
C10 C9 Y1 77.98(11) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 Y1 73.80(11) . . ?
C9 C10 C16 119.47(18) . . ?
C11 C10 Y1 76.84(11) . . ?
C11 C10 C9 117.86(17) . . ?
C11 C10 C16 122.55(17) . . ?
C16 C10 Y1 122.79(13) . . ?
Y1 C11 H11 120.7 . . ?
C10 C11 Y1 75.33(11) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.89(18) . . ?
C12 C11 Y1 76.00(11) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 Y1 70.79(11) . . ?
C7 C12 C19 120.49(17) . . ?
C11 C12 Y1 76.23(12) . . ?
C11 C12 C7 118.96(18) . . ?
C11 C12 C19 120.27(17) . . ?
C19 C12 Y1 129.16(13) . . ?
C8 C13 H13 107.9 . . ?
C8 C13 C14 113.80(17) . . ?
C8 C13 C15 109.53(17) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 109.53(17) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 107.8 . . ?
C10 C16 C17 113.94(17) . . ?
C10 C16 C18 108.78(17) . . ?
C17 C16 H16 107.8 . . ?
C17 C16 C18 110.63(19) . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19 108.0 . . ?
C12 C19 C20 114.82(17) . . ?
C12 C19 C21 107.31(17) . . ?
C20 C19 H19 108.0 . . ?
C20 C19 C21 110.54(19) . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C6 120.52(17) . . ?
C23 C22 C27 119.08(18) . . ?
C27 C22 C6 119.96(17) . . ?
C22 C23 C28 122.50(18) . . ?
C24 C23 C22 119.14(18) . . ?
C24 C23 C28 118.33(17) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.49(18) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C31 118.87(18) . . ?
C26 C25 C24 117.63(18) . . ?
C26 C25 C31 123.45(18) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.35(18) . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C34 122.43(18) . . ?
C26 C27 C22 119.27(18) . . ?
C26 C27 C34 118.29(17) . . ?
C23 C28 H28 108.3 . . ?
C23 C28 C29 110.96(17) . . ?
C23 C28 C30 112.71(17) . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C30 C28 C29 108.14(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31 107.3 . . ?
C25 C31 C32 109.92(18) . . ?
C32 C31 H31 107.3 . . ?
C33 C31 C25 114.71(17) . . ?
C33 C31 H31 107.3 . . ?
C33 C31 C32 109.94(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34 107.9 . . ?
C27 C34 C35 111.30(17) . . ?
C27 C34 C36 111.30(18) . . ?
C35 C34 H34 107.9 . . ?
C35 C34 C36 110.34(17) . . ?
C36 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C38 118.97(17) . . ?
N2 C37 C42 122.62(18) . . ?
C38 C37 C42 118.38(18) . . ?
C37 C38 C43 119.78(18) . . ?
C39 C38 C37 119.92(18) . . ?
C39 C38 C43 120.16(18) . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.3(2) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.8(2) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.81(19) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C58 121.05(18) . . ?
C41 C42 C37 119.51(19) . . ?
C41 C42 C58 119.41(18) . . ?
C44 C43 C38 121.81(17) . . ?
C44 C43 C48 119.42(18) . . ?
C48 C43 C38 118.65(17) . . ?
C43 C44 C49 121.38(17) . . ?
C45 C44 C43 119.09(18) . . ?
C45 C44 C49 119.48(18) . . ?
C44 C45 H45 118.7 . . ?
C44 C45 C46 122.61(18) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C52 120.05(18) . . ?
C47 C46 C45 117.43(18) . . ?
C47 C46 C52 122.52(18) . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.34(18) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 C55 121.44(18) . . ?
C47 C48 C43 119.08(18) . . ?
C47 C48 C55 119.27(18) . . ?
C44 C49 H49 107.8 . . ?
C44 C49 C51 110.81(18) . . ?
C50 C49 C44 113.43(17) . . ?
C50 C49 H49 107.8 . . ?
C50 C49 C51 109.10(18) . . ?
C51 C49 H49 107.8 . . ?
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 . . ?
C46 C52 H52 107.5 . . ?
C46 C52 C53 113.55(18) . . ?
C46 C52 C54 110.28(18) . . ?
C53 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C54 C52 C53 110.28(19) . . ?
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 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55 108.0 . . ?
C48 C55 C56 114.26(18) . . ?
C48 C55 C57 110.67(18) . . ?
C56 C55 H55 108.0 . . ?
C57 C55 H55 108.0 . . ?
C57 C55 C56 107.83(19) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C42 120.92(17) . . ?
C59 C58 C63 119.11(18) . . ?
C63 C58 C42 119.91(17) . . ?
C58 C59 C64 121.57(18) . . ?
C60 C59 C58 119.14(18) . . ?
C60 C59 C64 119.22(18) . . ?
C59 C60 H60 118.7 . . ?
C61 C60 C59 122.63(19) . . ?
C61 C60 H60 118.7 . . ?
C60 C61 C62 117.77(19) . . ?
C60 C61 C67 118.55(18) . . ?
C62 C61 C67 123.58(19) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.88(19) . . ?
C63 C62 H62 119.1 . . ?
C58 C63 C70 120.22(18) . . ?
C62 C63 C58 119.47(18) . . ?
C62 C63 C70 120.21(18) . . ?
C59 C64 H64 108.1 . . ?
C59 C64 C65 109.88(17) . . ?
C59 C64 C66 113.07(18) . . ?
C65 C64 H64 108.1 . . ?
C66 C64 H64 108.1 . . ?
C66 C64 C65 109.35(18) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 H67 107.2 . . ?
C68 C67 C61 109.76(18) . . ?
C68 C67 H67 107.2 . . ?
C69 C67 C61 114.85(18) . . ?
C69 C67 H67 107.2 . . ?
C69 C67 C68 110.29(19) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 H70 107.5 . . ?
C63 C70 C71 109.73(18) . . ?
C71 C70 H70 107.5 . . ?
C72 C70 C63 114.53(18) . . ?
C72 C70 H70 107.5 . . ?
C72 C70 C71 109.86(18) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C75 C74 C73 121.0(2) . . ?
C79 C74 C73 121.4(2) . . ?
C79 C74 C75 117.7(2) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 120.9(3) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(3) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.5 . . ?
C78 C77 C76 119.0(3) . . ?
C78 C77 H77 120.5 . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C79 120.5(3) . . ?
C79 C78 H78 119.8 . . ?
C74 C79 H79 119.3 . . ?
C78 C79 C74 121.3(2) . . ?
C78 C79 H79 119.3 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
C82 C81 C80 119.8(3) . . ?
C86 C81 C80 122.0(3) . . ?
C86 C81 C82 118.1(3) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.8(3) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.4(3) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.2(3) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.7(3) . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C85 121.7(3) . . ?
C81 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
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
I1 Y1 2.9108(2) . ?
Y1 N1 2.2452(17) . ?
Y1 N2 2.2167(17) . ?
Y1 H2 2.52(2) . ?
Y1 C7 2.7912(19) . ?
Y1 C8 2.8020(19) . ?
Y1 C9 2.8470(19) . ?
Y1 C10 2.8997(19) . ?
Y1 C11 2.919(2) . ?
Y1 C12 2.916(2) . ?
N1 H1 0.775(19) . ?
N1 C1 1.383(3) . ?
N2 H2 0.769(19) . ?
N2 C37 1.382(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.492(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C22 1.507(3) . ?
C7 C8 1.416(3) . ?
C7 C12 1.418(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.515(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(3) . ?
C10 C11 1.399(3) . ?
C10 C16 1.516(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(3) . ?
C12 C19 1.521(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.527(3) . ?
C13 C15 1.536(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.523(3) . ?
C16 C18 1.526(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.524(3) . ?
C19 C21 1.532(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.412(3) . ?
C22 C27 1.413(3) . ?
C23 C24 1.394(3) . ?
C23 C28 1.529(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 C26 1.382(3) . ?
C25 C31 1.526(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(3) . ?
C27 C34 1.525(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(3) . ?
C28 C30 1.533(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.529(3) . ?
C31 C33 1.519(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.529(3) . ?
C34 C36 1.532(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.417(3) . ?
C37 C42 1.422(3) . ?
C38 C39 1.388(3) . ?
C38 C43 1.499(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(3) . ?
C42 C58 1.509(3) . ?
C43 C44 1.406(3) . ?
C43 C48 1.418(3) . ?
C44 C45 1.391(3) . ?
C44 C49 1.525(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(3) . ?
C46 C47 1.390(3) . ?
C46 C52 1.521(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(3) . ?
C48 C55 1.522(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.524(3) . ?
C49 C51 1.540(3) . ?
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 H52 1.0000 . ?
C52 C53 1.528(3) . ?
C52 C54 1.527(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.531(3) . ?
C55 C57 1.528(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.412(3) . ?
C58 C63 1.412(3) . ?
C59 C60 1.390(3) . ?
C59 C64 1.522(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(3) . ?
C61 C62 1.395(3) . ?
C61 C67 1.528(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(3) . ?
C63 C70 1.527(3) . ?
C64 H64 1.0000 . ?
C64 C65 1.539(3) . ?
C64 C66 1.532(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.528(3) . ?
C67 C69 1.519(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.529(3) . ?
C70 C72 1.525(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.504(4) . ?
C74 C75 1.391(4) . ?
C74 C79 1.382(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.375(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.379(4) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C81 1.490(4) . ?
C81 C82 1.408(4) . ?
C81 C86 1.370(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.377(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.378(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.361(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.381(4) . ?
C86 H86 0.9500 . ?
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
Y1 N1 C1 C2 -7.4(3) . . . . ?
Y1 N1 C1 C6 170.86(14) . . . . ?
Y1 N2 C37 C38 12.2(4) . . . . ?
Y1 N2 C37 C42 -169.95(19) . . . . ?
Y1 C7 C8 C9 66.14(17) . . . . ?
Y1 C7 C8 C13 -116.02(17) . . . . ?
Y1 C7 C12 C11 -61.25(17) . . . . ?
Y1 C7 C12 C19 124.81(17) . . . . ?
Y1 C8 C9 C10 63.99(18) . . . . ?
Y1 C8 C13 C14 64.5(2) . . . . ?
Y1 C8 C13 C15 -172.53(13) . . . . ?
Y1 C9 C10 C11 65.06(16) . . . . ?
Y1 C9 C10 C16 -118.92(17) . . . . ?
Y1 C10 C11 C12 62.78(18) . . . . ?
Y1 C10 C16 C17 65.3(2) . . . . ?
Y1 C10 C16 C18 -170.78(14) . . . . ?
Y1 C11 C12 C7 58.47(16) . . . . ?
Y1 C11 C12 C19 -127.57(17) . . . . ?
Y1 C12 C19 C20 -53.0(2) . . . . ?
Y1 C12 C19 C21 -176.31(14) . . . . ?
N1 C1 C2 C3 -177.47(18) . . . . ?
N1 C1 C2 C7 8.5(2) . . . . ?
N1 C1 C6 C5 178.43(18) . . . . ?
N1 C1 C6 C22 -6.2(3) . . . . ?
N2 C37 C38 C39 -176.05(18) . . . . ?
N2 C37 C38 C43 8.1(3) . . . . ?
N2 C37 C42 C41 178.04(18) . . . . ?
N2 C37 C42 C58 -3.8(3) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C2 C7 Y1 -6.13(19) . . . . ?
C1 C2 C7 C8 -91.3(2) . . . . ?
C1 C2 C7 C12 83.8(2) . . . . ?
C1 C6 C22 C23 114.1(2) . . . . ?
C1 C6 C22 C27 -73.5(3) . . . . ?
C2 C1 C6 C5 -3.3(3) . . . . ?
C2 C1 C6 C22 172.08(17) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C2 C7 C8 Y1 104.93(17) . . . . ?
C2 C7 C8 C9 171.06(18) . . . . ?
C2 C7 C8 C13 -11.1(3) . . . . ?
C2 C7 C12 Y1 -107.68(16) . . . . ?
C2 C7 C12 C11 -168.93(18) . . . . ?
C2 C7 C12 C19 17.1(3) . . . . ?
C3 C2 C7 Y1 179.83(15) . . . . ?
C3 C2 C7 C8 94.6(2) . . . . ?
C3 C2 C7 C12 -90.3(2) . . . . ?
C3 C4 C5 C6 2.6(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C22 -175.65(18) . . . . ?
C5 C6 C22 C23 -70.4(2) . . . . ?
C5 C6 C22 C27 101.9(2) . . . . ?
C6 C1 C2 C3 4.1(3) . . . . ?
C6 C1 C2 C7 -169.96(16) . . . . ?
C6 C22 C23 C24 170.93(18) . . . . ?
C6 C22 C23 C28 -6.9(3) . . . . ?
C6 C22 C27 C26 -170.73(17) . . . . ?
C6 C22 C27 C34 7.8(3) . . . . ?
C7 C2 C3 C4 172.12(18) . . . . ?
C7 C8 C9 Y1 -64.74(16) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C13 C14 153.42(18) . . . . ?
C7 C8 C13 C15 -83.6(2) . . . . ?
C7 C12 C19 C20 -142.3(2) . . . . ?
C7 C12 C19 C21 94.4(2) . . . . ?
C8 C7 C12 Y1 67.51(16) . . . . ?
C8 C7 C12 C11 6.3(3) . . . . ?
C8 C7 C12 C19 -167.67(18) . . . . ?
C8 C9 C10 Y1 -62.00(18) . . . . ?
C8 C9 C10 C11 3.1(3) . . . . ?
C8 C9 C10 C16 179.08(19) . . . . ?
C9 C8 C13 C14 -28.8(3) . . . . ?
C9 C8 C13 C15 94.2(2) . . . . ?
C9 C10 C11 Y1 -63.41(16) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C16 C17 154.31(19) . . . . ?
C9 C10 C16 C18 -81.8(2) . . . . ?
C10 C11 C12 Y1 -62.45(18) . . . . ?
C10 C11 C12 C7 -4.0(3) . . . . ?
C10 C11 C12 C19 169.98(18) . . . . ?
C11 C10 C16 C17 -29.9(3) . . . . ?
C11 C10 C16 C18 94.1(2) . . . . ?
C11 C12 C19 C20 43.9(3) . . . . ?
C11 C12 C19 C21 -79.4(2) . . . . ?
C12 C7 C8 Y1 -70.11(16) . . . . ?
C12 C7 C8 C9 -4.0(3) . . . . ?
C12 C7 C8 C13 173.87(18) . . . . ?
C13 C8 C9 Y1 117.46(18) . . . . ?
C13 C8 C9 C10 -178.56(18) . . . . ?
C16 C10 C11 Y1 120.70(18) . . . . ?
C16 C10 C11 C12 -176.53(19) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C22 C23 C28 C29 103.3(2) . . . . ?
C22 C23 C28 C30 -135.3(2) . . . . ?
C22 C27 C34 C35 -117.9(2) . . . . ?
C22 C27 C34 C36 118.6(2) . . . . ?
C23 C22 C27 C26 1.7(3) . . . . ?
C23 C22 C27 C34 -179.77(18) . . . . ?
C23 C24 C25 C26 2.1(3) . . . . ?
C23 C24 C25 C31 -175.41(18) . . . . ?
C24 C23 C28 C29 -74.6(2) . . . . ?
C24 C23 C28 C30 46.9(3) . . . . ?
C24 C25 C26 C27 -1.8(3) . . . . ?
C24 C25 C31 C32 82.4(2) . . . . ?
C24 C25 C31 C33 -153.1(2) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C25 C26 C27 C34 -178.65(19) . . . . ?
C26 C25 C31 C32 -94.9(2) . . . . ?
C26 C25 C31 C33 29.6(3) . . . . ?
C26 C27 C34 C35 60.7(2) . . . . ?
C26 C27 C34 C36 -62.9(2) . . . . ?
C27 C22 C23 C24 -1.5(3) . . . . ?
C27 C22 C23 C28 -179.28(18) . . . . ?
C28 C23 C24 C25 177.47(18) . . . . ?
C31 C25 C26 C27 175.55(19) . . . . ?
C37 C38 C39 C40 -3.8(3) . . . . ?
C37 C38 C43 C44 -103.9(2) . . . . ?
C37 C38 C43 C48 80.1(2) . . . . ?
C37 C42 C58 C59 106.6(2) . . . . ?
C37 C42 C58 C63 -76.0(2) . . . . ?
C38 C37 C42 C41 -4.1(3) . . . . ?
C38 C37 C42 C58 174.09(17) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
C38 C43 C44 C45 -177.68(19) . . . . ?
C38 C43 C44 C49 -0.2(3) . . . . ?
C38 C43 C48 C47 178.11(19) . . . . ?
C38 C43 C48 C55 3.4(3) . . . . ?
C39 C38 C43 C44 80.3(3) . . . . ?
C39 C38 C43 C48 -95.8(2) . . . . ?
C39 C40 C41 C42 2.3(3) . . . . ?
C40 C41 C42 C37 -0.1(3) . . . . ?
C40 C41 C42 C58 -178.25(19) . . . . ?
C41 C42 C58 C59 -75.3(3) . . . . ?
C41 C42 C58 C63 102.2(2) . . . . ?
C42 C37 C38 C39 6.0(3) . . . . ?
C42 C37 C38 C43 -169.86(17) . . . . ?
C42 C58 C59 C60 177.63(19) . . . . ?
C42 C58 C59 C64 0.8(3) . . . . ?
C42 C58 C63 C62 -177.69(18) . . . . ?
C42 C58 C63 C70 -1.4(3) . . . . ?
C43 C38 C39 C40 171.99(19) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C43 C44 C49 C50 142.0(2) . . . . ?
C43 C44 C49 C51 -94.9(2) . . . . ?
C43 C48 C55 C56 -160.5(2) . . . . ?
C43 C48 C55 C57 77.6(3) . . . . ?
C44 C43 C48 C47 1.9(3) . . . . ?
C44 C43 C48 C55 -172.78(19) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C44 C45 C46 C52 -179.7(2) . . . . ?
C45 C44 C49 C50 -40.6(3) . . . . ?
C45 C44 C49 C51 82.6(2) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C45 C46 C52 C53 175.2(2) . . . . ?
C45 C46 C52 C54 -60.4(3) . . . . ?
C46 C47 C48 C43 -1.1(3) . . . . ?
C46 C47 C48 C55 173.73(19) . . . . ?
C47 C46 C52 C53 -4.9(3) . . . . ?
C47 C46 C52 C54 119.4(2) . . . . ?
C47 C48 C55 C56 24.9(3) . . . . ?
C47 C48 C55 C57 -97.1(2) . . . . ?
C48 C43 C44 C45 -1.6(3) . . . . ?
C48 C43 C44 C49 175.84(18) . . . . ?
C49 C44 C45 C46 -177.06(19) . . . . ?
C52 C46 C47 C48 -179.9(2) . . . . ?
C58 C59 C60 C61 -0.1(3) . . . . ?
C58 C59 C64 C65 98.5(2) . . . . ?
C58 C59 C64 C66 -139.0(2) . . . . ?
C58 C63 C70 C71 -83.4(2) . . . . ?
C58 C63 C70 C72 152.6(2) . . . . ?
C59 C58 C63 C62 -0.2(3) . . . . ?
C59 C58 C63 C70 176.11(18) . . . . ?
C59 C60 C61 C62 0.1(3) . . . . ?
C59 C60 C61 C67 -176.45(19) . . . . ?
C60 C59 C64 C65 -78.3(2) . . . . ?
C60 C59 C64 C66 44.2(3) . . . . ?
C60 C61 C62 C63 -0.1(3) . . . . ?
C60 C61 C67 C68 79.4(2) . . . . ?
C60 C61 C67 C69 -155.7(2) . . . . ?
C61 C62 C63 C58 0.2(3) . . . . ?
C61 C62 C63 C70 -176.13(19) . . . . ?
C62 C61 C67 C68 -96.9(2) . . . . ?
C62 C61 C67 C69 28.0(3) . . . . ?
C62 C63 C70 C71 92.9(2) . . . . ?
C62 C63 C70 C72 -31.1(3) . . . . ?
C63 C58 C59 C60 0.2(3) . . . . ?
C63 C58 C59 C64 -176.63(18) . . . . ?
C64 C59 C60 C61 176.8(2) . . . . ?
C67 C61 C62 C63 176.23(19) . . . . ?
C73 C74 C75 C76 -179.2(3) . . . . ?
C73 C74 C79 C78 178.8(2) . . . . ?
C74 C75 C76 C77 0.0(4) . . . . ?
C75 C74 C79 C78 -0.9(4) . . . . ?
C75 C76 C77 C78 -0.1(4) . . . . ?
C76 C77 C78 C79 -0.3(4) . . . . ?
C77 C78 C79 C74 0.8(4) . . . . ?
C79 C74 C75 C76 0.5(4) . . . . ?
C80 C81 C82 C83 178.5(3) . . . . ?
C80 C81 C86 C85 -179.2(3) . . . . ?
C81 C82 C83 C84 1.3(4) . . . . ?
C82 C81 C86 C85 1.2(4) . . . . ?
C82 C83 C84 C85 0.0(4) . . . . ?
C83 C84 C85 C86 -0.7(4) . . . . ?
C84 C85 C86 C81 0.1(4) . . . . ?
C86 C81 C82 C83 -1.9(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0025 1.0011 2.0001 -0.0543 0.0280 -0.0677
-0.0010 0.0006 1.0007 -0.0239 0.0311 -0.0032
0.0010 -0.0006 -1.0007 0.0239 -0.0311 0.0032
2.0005 0.0017 -0.9992 0.0729 0.0587 0.0416
-2.0005 -0.0017 0.9992 -0.0729 -0.0587 -0.0416
0.0005 -2.0016 1.0018 -0.0598 0.0094 0.0807
-0.0005 2.0016 -1.0018 0.0598 -0.0094 -0.0807
0.0017 -1.0017 -1.0001 0.0059 -0.0419 0.0452
-1.0012 2.0010 -0.0019 0.0114 -0.0233 -0.1031
-0.9990 -1.0022 -0.0002 -0.0425 -0.0557 0.0228
1.9977 1.0040 1.0017 0.0432 0.1317 -0.0069
-2.0007 -1.0022 2.0004 -0.1148 -0.0385 -0.0029
1.0012 -2.0010 0.0019 -0.0114 0.0233 0.1031
1.0000 -0.0000 -1.0000 0.0484 0.0138 0.0224
-1.0000 0.0000 1.0000 -0.0484 -0.0138 -0.0224
