#------------------------------------------------------------------------------
#$Date: 2021-10-29 01:35:17 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565064.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_1565064
loop_
_publ_author_name
'Crimmin, Mark Richard'
'Kong, Richard Y.'
'Batuecas, Maria'
_publ_section_title
;
   Reactions of Aluminium(I) with Transition Metal Carbonyls:
 Scope, Mechanism and Selectivity of CO Homologation 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04940B
_journal_year                    2021
_chemical_formula_moiety
'C66 H82 Al2 Mo N4 O8, 0.13(C7 H8), 0.13(C6 H14)'
_chemical_formula_sum            'C67.62 H84.75 Al2 Mo N4 O8'
_chemical_formula_weight         1231.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.641(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.5349(5)
_cell_length_b                   20.7875(3)
_cell_length_c                   26.1992(5)
_cell_measurement_reflns_used    12708
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      72.9750
_cell_measurement_theta_min      3.6110
_cell_volume                     14342.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     93.00 176.00   1.00   23.77    --  105.13 125.00 120.00   83
  2  ω     73.00 167.00   1.00   23.77    --  105.13  77.00 -90.00   94
  3  ω     75.00 151.00   1.00   23.77    --  105.13 125.00-180.00   76
  4  ω     37.00 133.00   1.00   23.77    --  105.13 -61.00 120.00   96
  5  ω   -110.00 -18.00   1.00    4.36    --  -42.23 -57.00-150.00   92
  6  ω   -117.00 -27.00   1.00    4.36    --  -42.23 -38.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121851000
_diffrn_orient_matrix_UB_12      -0.0682603000
_diffrn_orient_matrix_UB_13      0.0244189000
_diffrn_orient_matrix_UB_21      -0.0557342000
_diffrn_orient_matrix_UB_22      -0.0084290000
_diffrn_orient_matrix_UB_23      -0.0066993000
_diffrn_orient_matrix_UB_31      -0.0130971000
_diffrn_orient_matrix_UB_32      -0.0274995000
_diffrn_orient_matrix_UB_33      -0.0584618000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27591
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.656
_diffrn_reflns_theta_min         3.356
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       block
_exptl_crystal_F_000             5204
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.129
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         27591
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16366
_reflns_number_total             27591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04940b3.cif
_cod_data_source_block           3-Mo
_cod_original_cell_volume        14342.9(4)
_cod_database_code               1565064
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C66 H82 N4 O8 Al2 Mo'
_chemical_oxdiff_usercomment     RK560
_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 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.372(13)
 0.628(13)
2. 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
3. Restrained distances
 C73-C80
 1.5 with sigma of 0.02
 C67-C68 = C68-C69 = C69-C70 = C70-C71 = C71-C72
 1.55 with sigma of 0.02
 C67-C69 = C68-C70 = C69-C71 = C70-C72
 2.26 with sigma of 0.02
 C78-C80 \\sim C80-C74
 with sigma of 0.01
4. Restrained planarity
 C80, C76, H76, C77, C75, H77, C78, C74, H75, H78, C73
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C73 \\sim C76 \\sim C77 \\sim C75 \\sim C78 \\sim C74 \\sim C80: within 4A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C69 \\sim C72 \\sim C71 \\sim C70 \\sim C68 \\sim C67: within 8A with sigma of
0.1 and sigma for terminal atoms of 0.1
6. Others
 Fixed Sof: C76(0.25) H76(0.25) C77(0.25) H77(0.25) C78(0.25) H78(0.25)
 C73(0.25) C74(0.25) H74(0.25) C75(0.25) H75(0.25) C80(0.25) H80A(0.25)
 H80B(0.25) H80C(0.25) C72(0.25) H72A(0.25) H72B(0.25) H72C(0.25) C70(0.25)
 H70A(0.25) H70B(0.25) C68(0.25) H68A(0.25) H68B(0.25) C69(0.25) H69A(0.25)
 H69B(0.25) C67(0.25) H67A(0.25) H67B(0.25) H67C(0.25) C71(0.25) H71A(0.25)
 H71B(0.25)
7.a Ternary CH refined with riding coordinates:
 C64B(H64B), C29A(H29A), C29B(H29B), C46B(H46B), C64A(H64A), C61A(H61A),
 C58A(H58A), C61B(H61B), C20A(H20A), C32B(H32B), C46A(H46A), C32A(H32A),
 C49A(H49A), C58B(H58B), C49B(H49B), C20B(H20B)
7.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B)
7.c Me refined with riding coordinates:
 C80(H80A,H80B,H80C), C72(H72A,H72B,H72C), C67(H67A,H67B,H67C)
7.d Aromatic/amide H refined with riding coordinates:
 C44B(H44B), C37B(H37B), C27B(H27B), C56A(H56A), C42B(H42B), C18A(H18A),
 C11B(H11B), C11A(H11A), C17A(H17A), C37A(H37A), C43B(H43B), C26A(H26A),
 C55A(H55A), C54A(H54A), C42A(H42A), C25B(H25B), C27A(H27A), C25A(H25A),
 C26B(H26B), C44A(H44A), C43A(H43A), C56B(H56B), C18B(H18B), C16B(H16B),
 C55B(H55B), C17B(H17B), C16A(H16A), C54B(H54B), C76(H76), C77(H77), C78(H78),
 C74(H74), C75(H75)
7.e Fitted hexagon refined as free rotating group:
 C76(C77,C78,C73,C74,C75)
7.f Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C65A(H65D,H65E,H65F), C39A(H39D,H39E,H39F), C65B(H65A,
 H65B,H65C), C35B(H35A,H35B,H35C), C30A(H30D,H30E,H30F), C47A(H47D,H47E,H47F),
 C9B(H9BA,H9BB,H9BC), C13B(H13A,H13B,H13C), C47B(H47A,H47B,H47C), C63B(H63A,
 H63B,H63C), C66A(H66D,H66E,H66F), C48B(H48A,H48B,H48C), C66B(H66A,H66B,H66C),
 C13A(H13D,H13E,H13F), C35A(H35D,H35E,H35F), C48A(H48D,H48E,H48F), C39B(H39A,
 H39B,H39C), C60A(H60D,H60E,H60F), C51B(H51A,H51B,H51C), C60B(H60A,H60B,H60C),
 C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F), C30B(H30A,H30B,H30C), C22A(H22D,
 H22E,H22F), C63A(H63D,H63E,H63F), C34B(H34A,H34B,H34C), C59A(H59D,H59E,H59F),
 C21A(H21D,H21E,H21F), C33B(H33A,H33B,H33C), C21B(H21A,H21B,H21C), C31A(H31D,
 H31E,H31F), C62A(H62D,H62E,H62F), C22B(H22A,H22B,H22C), C51A(H51D,H51E,H51F),
 C59B(H59A,H59B,H59C), C62B(H62A,H62B,H62C), C50B(H50A,H50B,H50C), C31B(H31A,
 H31B,H31C), C50A(H50D,H50E,H50F)
;
_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 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1B Mo 0.24223(2) 0.71383(2) 0.41122(2) 0.04020(11) Uani 1 1 d . . . . .
Mo1A Mo 0.26162(2) 0.21487(2) 0.32256(2) 0.04047(11) Uani 1 1 d . . . . .
Al3A Al 0.16476(5) 0.37742(6) 0.40744(5) 0.0347(3) Uani 1 1 d . . . . .
Al6B Al 0.35465(4) 0.65606(6) 0.31883(5) 0.0332(3) Uani 1 1 d . . . . .
Al3B Al 0.33402(5) 0.87605(6) 0.32333(5) 0.0337(3) Uani 1 1 d . . . . .
Al6A Al 0.15596(5) 0.15670(6) 0.42164(5) 0.0356(3) Uani 1 1 d . . . . .
C3A C 0.15959(14) 0.2836(2) 0.41554(16) 0.0325(8) Uani 1 1 d . . . . .
C3B C 0.34453(15) 0.7826(2) 0.31878(16) 0.0333(8) Uani 1 1 d . . . . .
O2B O 0.29786(11) 0.83925(13) 0.35743(12) 0.0374(6) Uani 1 1 d . . . . .
O1B O 0.31692(11) 0.66723(13) 0.35801(12) 0.0348(6) Uani 1 1 d . . . . .
O1A O 0.19315(11) 0.16923(14) 0.38242(12) 0.0379(6) Uani 1 1 d . . . . .
C1B C 0.29646(15) 0.72132(19) 0.36788(16) 0.0321(8) Uani 1 1 d . . . . .
O2A O 0.20181(11) 0.34232(14) 0.37353(12) 0.0375(6) Uani 1 1 d . . . . .
C1A C 0.20975(14) 0.22340(19) 0.36806(15) 0.0312(8) Uani 1 1 d . . . . .
C2A C 0.19058(15) 0.27950(19) 0.38557(16) 0.0322(8) Uani 1 1 d . . . . .
O3A O 0.14128(11) 0.23421(15) 0.43525(12) 0.0394(7) Uani 1 1 d . . . . .
O3B O 0.36582(11) 0.73400(14) 0.30262(12) 0.0376(6) Uani 1 1 d . . . . .
C2B C 0.31316(15) 0.7776(2) 0.34851(16) 0.0334(8) Uani 1 1 d . . . . .
N3A N 0.10940(14) 0.42939(19) 0.36655(15) 0.0413(8) Uani 1 1 d . . . . .
N3B N 0.38703(14) 0.93181(17) 0.36261(14) 0.0388(8) Uani 1 1 d . . . . .
C23B C 0.29426(17) 0.6198(2) 0.20243(17) 0.0396(9) Uani 1 1 d . . . . .
C14B C 0.46161(17) 0.6303(2) 0.3911(2) 0.0455(11) Uani 1 1 d . . . . .
N1A N 0.10201(13) 0.10188(18) 0.38366(15) 0.0409(8) Uani 1 1 d . . . . .
N4A N 0.19611(13) 0.43383(17) 0.46628(15) 0.0375(7) Uani 1 1 d . . . . .
N1B N 0.41083(14) 0.60528(18) 0.35763(16) 0.0420(8) Uani 1 1 d . . . . .
N2B N 0.32193(13) 0.59992(17) 0.25944(15) 0.0367(7) Uani 1 1 d . . . . .
C41B C 0.43556(17) 0.9064(2) 0.46175(18) 0.0406(9) Uani 1 1 d . . . . .
C52A C 0.23771(16) 0.4105(2) 0.51489(18) 0.0391(9) Uani 1 1 d . . . . .
N2A N 0.19168(14) 0.10356(17) 0.48182(14) 0.0388(8) Uani 1 1 d . . . . .
C40B C 0.43131(16) 0.9046(2) 0.40620(18) 0.0394(9) Uani 1 1 d . . . . .
C14A C 0.05036(17) 0.1228(2) 0.3506(2) 0.0448(10) Uani 1 1 d . . . . .
C44B C 0.51048(19) 0.8483(3) 0.4332(2) 0.0533(12) Uani 1 1 d . . . . .
H44B H 0.535633 0.828906 0.424102 0.064 Uiso 1 1 calc R . . . .
C36A C 0.10688(19) 0.4920(3) 0.3771(2) 0.0508(12) Uani 1 1 d . . . . .
C40A C 0.06667(17) 0.4001(2) 0.3227(2) 0.0460(11) Uani 1 1 d . . . . .
C64B C 0.43194(19) 0.6532(2) 0.4695(2) 0.0493(11) Uani 1 1 d . . . . .
H64B H 0.400949 0.632534 0.443784 0.059 Uiso 1 1 calc R . . . .
C19B C 0.47137(18) 0.6506(2) 0.4445(2) 0.0479(11) Uani 1 1 d . . . . .
N4B N 0.29995(14) 0.93023(18) 0.26340(15) 0.0408(8) Uani 1 1 d . . . . .
C10A C 0.11579(17) 0.0401(2) 0.38102(19) 0.0422(10) Uani 1 1 d . . . . .
C12B C 0.32216(16) 0.5387(2) 0.27362(19) 0.0407(9) Uani 1 1 d . . . . .
C37B C 0.3509(2) 1.0231(2) 0.3044(2) 0.0499(12) Uani 1 1 d . . . . .
H37B H 0.353110 1.067401 0.301268 0.060 Uiso 1 1 calc R . . . .
C24B C 0.24776(18) 0.6515(2) 0.18740(19) 0.0437(10) Uani 1 1 d . . . . .
C12A C 0.19492(17) 0.0423(2) 0.46785(19) 0.0420(10) Uani 1 1 d . . . . .
C29A C 0.29024(18) 0.1718(2) 0.5124(2) 0.0458(10) Uani 1 1 d . . . . .
H29A H 0.267132 0.157536 0.475715 0.055 Uiso 1 1 calc R . . . .
C28A C 0.1981(2) 0.1106(2) 0.57804(19) 0.0475(11) Uani 1 1 d . . . . .
C24A C 0.26548(19) 0.1576(2) 0.55325(19) 0.0443(10) Uani 1 1 d . . . . .
C28B C 0.3159(2) 0.6068(3) 0.1634(2) 0.0509(11) Uani 1 1 d . . . . .
C38B C 0.31100(19) 0.9925(2) 0.26219(19) 0.0453(10) Uani 1 1 d . . . . .
C27B C 0.2889(2) 0.6271(3) 0.1086(2) 0.0602(14) Uani 1 1 d . . . . .
H27B H 0.302238 0.618962 0.081964 0.072 Uiso 1 1 calc R . . . .
C53A C 0.28751(18) 0.4222(2) 0.5206(2) 0.0478(11) Uani 1 1 d . . . . .
C8A C 0.3032(2) 0.2013(2) 0.2776(2) 0.0500(11) Uani 1 1 d . . . . .
C5B C 0.24353(19) 0.8082(3) 0.4273(2) 0.0519(12) Uani 1 1 d . . . . .
C56A C 0.2661(2) 0.3571(3) 0.6029(2) 0.0548(13) Uani 1 1 d . . . . .
H56A H 0.259237 0.334895 0.630022 0.066 Uiso 1 1 calc R . . . .
C29B C 0.22253(17) 0.6638(2) 0.2283(2) 0.0473(11) Uani 1 1 d . . . . .
H29B H 0.248957 0.659857 0.265565 0.057 Uiso 1 1 calc R . . . .
C38A C 0.18298(18) 0.4954(2) 0.4661(2) 0.0444(10) Uani 1 1 d . . . . .
C10B C 0.40079(19) 0.5428(2) 0.3611(2) 0.0468(11) Uani 1 1 d . . . . .
O5B O 0.23996(17) 0.8628(2) 0.4354(2) 0.0725(12) Uani 1 1 d . . . . .
C45B C 0.46852(17) 0.8751(2) 0.3914(2) 0.0457(10) Uani 1 1 d . . . . .
C46B C 0.3956(2) 0.9361(3) 0.4789(2) 0.0511(11) Uani 1 1 d . . . . .
H46B H 0.371674 0.959778 0.447197 0.061 Uiso 1 1 calc R . . . .
C23A C 0.21937(18) 0.1240(2) 0.53885(18) 0.0424(10) Uani 1 1 d . . . . .
C57A C 0.22612(19) 0.3768(2) 0.55470(18) 0.0442(10) Uani 1 1 d . . . . .
C15A C 0.01428(19) 0.1214(3) 0.3747(2) 0.0540(12) Uani 1 1 d . . . . .
C42B C 0.47879(19) 0.8790(2) 0.50131(19) 0.0478(11) Uani 1 1 d . . . . .
H42B H 0.482831 0.880606 0.538244 0.057 Uiso 1 1 calc R . . . .
C18A C -0.01179(18) 0.1635(3) 0.2658(2) 0.0559(13) Uani 1 1 d . . . . .
H18A H -0.020650 0.177893 0.229643 0.067 Uiso 1 1 calc R . . . .
C15B C 0.49829(19) 0.6342(3) 0.3673(3) 0.0593(14) Uani 1 1 d . . . . .
C11B C 0.35598(19) 0.5141(2) 0.3241(2) 0.0484(11) Uani 1 1 d . . . . .
H11B H 0.347887 0.474033 0.334318 0.058 Uiso 1 1 calc R . . . .
C64A C 0.07721(18) 0.1517(2) 0.2703(2) 0.0467(11) Uani 1 1 d . . . . .
H64A H 0.109425 0.133302 0.295498 0.056 Uiso 1 1 calc R . . . .
C52B C 0.26012(18) 0.9031(2) 0.21510(19) 0.0445(10) Uani 1 1 d . . . . .
C19A C 0.03860(17) 0.1443(2) 0.2965(2) 0.0458(11) Uani 1 1 d . . . . .
C7B C 0.2373(2) 0.6186(3) 0.3867(3) 0.0597(13) Uani 1 1 d . . . . .
C11A C 0.16193(18) 0.0152(2) 0.41783(19) 0.0464(10) Uani 1 1 d . . . . .
H11A H 0.171948 -0.023868 0.408004 0.056 Uiso 1 1 calc R . . . .
C17A C -0.04770(19) 0.1614(3) 0.2879(3) 0.0649(16) Uani 1 1 d . . . . .
H17A H -0.080830 0.173882 0.266714 0.078 Uiso 1 1 calc R . . . .
C9A C 0.0805(2) -0.0037(2) 0.3374(2) 0.0529(12) Uani 1 1 d . . . . .
H9AA H 0.047106 -0.001170 0.338083 0.079 Uiso 1 1 calc GR . . . .
H9AB H 0.092654 -0.047098 0.344684 0.079 Uiso 1 1 calc GR . . . .
H9AC H 0.079099 0.009347 0.301731 0.079 Uiso 1 1 calc GR . . . .
O7B O 0.2335(2) 0.5679(2) 0.3708(2) 0.0850(14) Uani 1 1 d . . . . .
C36B C 0.38770(19) 0.9946(2) 0.3509(2) 0.0452(10) Uani 1 1 d . . . . .
C6B C 0.1754(2) 0.7322(3) 0.3483(3) 0.0554(13) Uani 1 1 d . . . . .
C41A C 0.06374(19) 0.4022(3) 0.2684(2) 0.0508(12) Uani 1 1 d . . . . .
O8A O 0.32604(17) 0.1929(2) 0.24955(19) 0.0687(11) Uani 1 1 d . . . . .
C65A C 0.0854(2) 0.2235(3) 0.2638(2) 0.0546(12) Uani 1 1 d . . . . .
H65D H 0.054602 0.242073 0.238035 0.082 Uiso 1 1 calc GR . . . .
H65E H 0.112030 0.228949 0.250302 0.082 Uiso 1 1 calc GR . . . .
H65F H 0.094762 0.244374 0.299002 0.082 Uiso 1 1 calc GR . . . .
C37A C 0.1422(2) 0.5231(2) 0.4227(2) 0.0520(12) Uani 1 1 d . . . . .
H37A H 0.138204 0.567353 0.424661 0.062 Uiso 1 1 calc R . . . .
C43B C 0.51569(19) 0.8498(2) 0.4880(2) 0.0526(12) Uani 1 1 d . . . . .
H43B H 0.543814 0.831178 0.515391 0.063 Uiso 1 1 calc R . . . .
C26A C 0.2697(2) 0.1645(3) 0.6470(2) 0.0596(14) Uani 1 1 d . . . . .
H26A H 0.286550 0.177963 0.683370 0.071 Uiso 1 1 calc R . . . .
C39A C 0.2118(2) 0.5387(2) 0.5138(2) 0.0575(13) Uani 1 1 d . . . . .
H39D H 0.218333 0.516413 0.547922 0.086 Uiso 1 1 calc GR . . . .
H39E H 0.192000 0.576540 0.512309 0.086 Uiso 1 1 calc GR . . . .
H39F H 0.243384 0.550879 0.511539 0.086 Uiso 1 1 calc GR . . . .
C65B C 0.4196(2) 0.7230(3) 0.4771(3) 0.0608(14) Uani 1 1 d . . . . .
H65A H 0.448288 0.742417 0.505666 0.091 Uiso 1 1 calc GR . . . .
H65B H 0.390753 0.724476 0.487287 0.091 Uiso 1 1 calc GR . . . .
H65C H 0.412118 0.745963 0.443061 0.091 Uiso 1 1 calc GR . . . .
C8B C 0.1996(2) 0.7019(3) 0.4556(3) 0.0579(13) Uani 1 1 d . . . . .
C53B C 0.2093(2) 0.9097(3) 0.2086(2) 0.0540(12) Uani 1 1 d . . . . .
O8B O 0.17724(19) 0.6959(2) 0.4842(2) 0.0854(15) Uani 1 1 d . . . . .
C55A C 0.3156(2) 0.3703(3) 0.6105(2) 0.0637(16) Uani 1 1 d . . . . .
H55A H 0.341906 0.358210 0.643167 0.076 Uiso 1 1 calc R . . . .
C61A C 0.1715(2) 0.3644(3) 0.5488(2) 0.0577(13) Uani 1 1 d . . . . .
H61A H 0.149304 0.370798 0.509944 0.069 Uiso 1 1 calc R . . . .
C35B C 0.4295(2) 1.0373(3) 0.3888(2) 0.0627(15) Uani 1 1 d . . . . .
H35A H 0.426601 1.040468 0.424038 0.094 Uiso 1 1 calc GR . . . .
H35B H 0.426434 1.079425 0.372733 0.094 Uiso 1 1 calc GR . . . .
H35C H 0.461876 1.019317 0.393646 0.094 Uiso 1 1 calc GR . . . .
C30A C 0.2988(2) 0.2435(3) 0.5098(2) 0.0564(13) Uani 1 1 d . . . . .
H30D H 0.267403 0.265948 0.502038 0.085 Uiso 1 1 calc GR . . . .
H30E H 0.310984 0.252162 0.481046 0.085 Uiso 1 1 calc GR . . . .
H30F H 0.323461 0.257838 0.544612 0.085 Uiso 1 1 calc GR . . . .
C5A C 0.2614(2) 0.3118(3) 0.3091(3) 0.0592(13) Uani 1 1 d . . . . .
C58A C 0.3008(2) 0.4549(3) 0.4761(3) 0.0597(14) Uani 1 1 d . . . . .
H58A H 0.269634 0.474459 0.449746 0.072 Uiso 1 1 calc R . . . .
C61B C 0.3291(2) 0.8637(3) 0.1834(2) 0.0613(14) Uani 1 1 d . . . . .
H61B H 0.349718 0.872020 0.222517 0.074 Uiso 1 1 calc R . . . .
C54A C 0.3264(2) 0.4013(3) 0.5699(2) 0.0602(15) Uani 1 1 d . . . . .
H54A H 0.360132 0.408643 0.575155 0.072 Uiso 1 1 calc R . . . .
C47A C 0.0814(3) 0.4798(3) 0.2041(3) 0.0763(18) Uani 1 1 d . . . . .
H47D H 0.058926 0.457358 0.172019 0.114 Uiso 1 1 calc GR . . . .
H47E H 0.108275 0.499319 0.196050 0.114 Uiso 1 1 calc GR . . . .
H47F H 0.062848 0.512597 0.214208 0.114 Uiso 1 1 calc GR . . . .
C42A C 0.0211(2) 0.3753(3) 0.2275(2) 0.0630(15) Uani 1 1 d . . . . .
H42A H 0.017632 0.376487 0.190780 0.076 Uiso 1 1 calc R . . . .
C9B C 0.4370(2) 0.5008(3) 0.4056(2) 0.0650(16) Uani 1 1 d . . . . .
H9BA H 0.470503 0.505300 0.405772 0.097 Uiso 1 1 calc GR . . . .
H9BB H 0.426348 0.456775 0.398571 0.097 Uiso 1 1 calc GR . . . .
H9BC H 0.437133 0.513621 0.440889 0.097 Uiso 1 1 calc GR . . . .
C25B C 0.2229(2) 0.6705(3) 0.1325(2) 0.0584(14) Uani 1 1 d . . . . .
H25B H 0.191825 0.691493 0.121987 0.070 Uiso 1 1 calc R . . . .
C13B C 0.2857(2) 0.4910(2) 0.2346(2) 0.0564(13) Uani 1 1 d . . . . .
H13A H 0.268096 0.511111 0.199432 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.261654 0.477133 0.249756 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.304342 0.454517 0.230011 0.085 Uiso 1 1 calc GR . . . .
C47B C 0.4193(3) 0.9838(3) 0.5269(3) 0.0694(16) Uani 1 1 d . . . . .
H47A H 0.440782 0.960886 0.559281 0.104 Uiso 1 1 calc GR . . . .
H47B H 0.392786 1.005101 0.534470 0.104 Uiso 1 1 calc GR . . . .
H47C H 0.439002 1.015102 0.516981 0.104 Uiso 1 1 calc GR . . . .
C63B C 0.3417(3) 0.7951(3) 0.1705(3) 0.0739(18) Uani 1 1 d . . . . .
H63A H 0.333497 0.764903 0.193586 0.111 Uiso 1 1 calc GR . . . .
H63B H 0.377215 0.792241 0.177585 0.111 Uiso 1 1 calc GR . . . .
H63C H 0.322178 0.785345 0.132379 0.111 Uiso 1 1 calc GR . . . .
C20A C 0.0269(2) 0.1007(3) 0.4338(2) 0.0592(14) Uani 1 1 d . . . . .
H20A H 0.061461 0.115527 0.455522 0.071 Uiso 1 1 calc R . . . .
C57B C 0.2742(2) 0.8717(3) 0.1757(2) 0.0537(12) Uani 1 1 d . . . . .
C32B C 0.3658(2) 0.5731(3) 0.1768(2) 0.0638(15) Uani 1 1 d . . . . .
H32B H 0.379852 0.563157 0.216442 0.077 Uiso 1 1 calc R . . . .
C46A C 0.1040(2) 0.4323(3) 0.2522(2) 0.0592(14) Uani 1 1 d . . . . .
H46A H 0.127117 0.456280 0.284175 0.071 Uiso 1 1 calc R . . . .
C66A C 0.0617(2) 0.1170(3) 0.2148(2) 0.0611(14) Uani 1 1 d . . . . .
H66D H 0.057059 0.072040 0.219852 0.092 Uiso 1 1 calc GR . . . .
H66E H 0.087707 0.122293 0.200430 0.092 Uiso 1 1 calc GR . . . .
H66F H 0.030410 0.134852 0.189208 0.092 Uiso 1 1 calc GR . . . .
C32A C 0.1488(2) 0.0747(3) 0.5648(2) 0.0594(14) Uani 1 1 d . . . . .
H32A H 0.134911 0.064236 0.525269 0.071 Uiso 1 1 calc R . . . .
C48B C 0.3662(2) 0.8839(3) 0.4950(2) 0.0576(13) Uani 1 1 d . . . . .
H48A H 0.350061 0.855934 0.464029 0.086 Uiso 1 1 calc GR . . . .
H48B H 0.340934 0.903534 0.505697 0.086 Uiso 1 1 calc GR . . . .
H48C H 0.389237 0.859466 0.525419 0.086 Uiso 1 1 calc GR . . . .
C66B C 0.4492(2) 0.6173(3) 0.5257(2) 0.0657(15) Uani 1 1 d . . . . .
H66A H 0.457935 0.573720 0.520959 0.099 Uiso 1 1 calc GR . . . .
H66B H 0.422026 0.617329 0.538771 0.099 Uiso 1 1 calc GR . . . .
H66C H 0.478233 0.638593 0.552157 0.099 Uiso 1 1 calc GR . . . .
C27A C 0.2245(2) 0.1316(3) 0.6316(2) 0.0582(13) Uani 1 1 d . . . . .
H27A H 0.211211 0.123145 0.658233 0.070 Uiso 1 1 calc R . . . .
C25A C 0.2897(2) 0.1775(2) 0.6076(2) 0.0526(12) Uani 1 1 d . . . . .
H25A H 0.320125 0.200027 0.617830 0.063 Uiso 1 1 calc R . . . .
C13A C 0.2353(2) -0.0014(3) 0.5071(2) 0.0629(15) Uani 1 1 d . . . . .
H13D H 0.256134 0.022702 0.539050 0.094 Uiso 1 1 calc GR . . . .
H13E H 0.256092 -0.018140 0.488731 0.094 Uiso 1 1 calc GR . . . .
H13F H 0.219434 -0.036281 0.518254 0.094 Uiso 1 1 calc GR . . . .
C26B C 0.2430(3) 0.6591(3) 0.0936(2) 0.0648(15) Uani 1 1 d . . . . .
H26B H 0.225884 0.672660 0.057262 0.078 Uiso 1 1 calc R . . . .
O6B O 0.13485(16) 0.7425(3) 0.3174(2) 0.0829(14) Uani 1 1 d . . . . .
C4B C 0.3003(2) 0.6944(3) 0.4847(3) 0.0656(15) Uani 1 1 d . . . . .
C35A C 0.0639(2) 0.5322(3) 0.3388(3) 0.0745(19) Uani 1 1 d . . . . .
H35D H 0.064395 0.531430 0.302378 0.112 Uiso 1 1 calc GR . . . .
H35E H 0.067731 0.575764 0.352065 0.112 Uiso 1 1 calc GR . . . .
H35F H 0.032212 0.515248 0.337557 0.112 Uiso 1 1 calc GR . . . .
O5A O 0.2654(2) 0.3638(2) 0.3004(3) 0.0956(17) Uani 1 1 d . . . . .
C45A C 0.0286(2) 0.3698(3) 0.3366(3) 0.0609(14) Uani 1 1 d . . . . .
C44A C -0.0124(2) 0.3442(3) 0.2951(3) 0.0726(18) Uani 1 1 d . . . . .
H44A H -0.038062 0.324855 0.303345 0.087 Uiso 1 1 calc R . . . .
C49A C 0.0316(3) 0.3686(4) 0.3954(3) 0.083(2) Uani 1 1 d . . . . .
H49A H 0.066235 0.381785 0.418697 0.100 Uiso 1 1 calc R . . . .
C7A C 0.2631(4) 0.1202(3) 0.3434(4) 0.096(3) Uani 1 1 d . . . . .
C43A C -0.0163(2) 0.3466(3) 0.2416(3) 0.077(2) Uani 1 1 d . . . . .
H43A H -0.044608 0.328728 0.213928 0.092 Uiso 1 1 calc R . . . .
C48A C 0.1350(2) 0.3809(3) 0.2378(2) 0.0682(16) Uani 1 1 d . . . . .
H48D H 0.150997 0.353454 0.269159 0.102 Uiso 1 1 calc GR . . . .
H48E H 0.160582 0.401212 0.227882 0.102 Uiso 1 1 calc GR . . . .
H48F H 0.113068 0.355793 0.207176 0.102 Uiso 1 1 calc GR . . . .
C56B C 0.2354(3) 0.8483(3) 0.1284(2) 0.0680(17) Uani 1 1 d . . . . .
H56B H 0.243688 0.827057 0.101741 0.082 Uiso 1 1 calc R . . . .
C18B C 0.52016(19) 0.6748(3) 0.4758(2) 0.0584(13) Uani 1 1 d . . . . .
H18B H 0.527876 0.688134 0.512058 0.070 Uiso 1 1 calc R . . . .
C58B C 0.1940(2) 0.9409(3) 0.2527(3) 0.0646(15) Uani 1 1 d . . . . .
H58B H 0.224367 0.960867 0.280098 0.078 Uiso 1 1 calc R . . . .
C39B C 0.2798(2) 1.0344(2) 0.2138(2) 0.0603(14) Uani 1 1 d . . . . .
H39A H 0.274806 1.012508 0.179815 0.091 Uiso 1 1 calc GR . . . .
H39B H 0.297289 1.074188 0.215215 0.091 Uiso 1 1 calc GR . . . .
H39C H 0.247401 1.043019 0.215605 0.091 Uiso 1 1 calc GR . . . .
C16B C 0.5454(2) 0.6598(3) 0.3996(3) 0.0692(17) Uani 1 1 d . . . . .
H16B H 0.569895 0.664246 0.384501 0.083 Uiso 1 1 calc R . . . .
C55B C 0.1853(3) 0.8559(3) 0.1203(3) 0.0753(19) Uani 1 1 d . . . . .
H55B H 0.160074 0.841173 0.087784 0.090 Uiso 1 1 calc R . . . .
C17B C 0.5566(2) 0.6789(3) 0.4534(3) 0.0713(18) Uani 1 1 d . . . . .
H17B H 0.588797 0.694604 0.474678 0.086 Uiso 1 1 calc R . . . .
C16A C -0.0353(2) 0.1410(3) 0.3415(3) 0.0640(15) Uani 1 1 d . . . . .
H16A H -0.060339 0.140078 0.356068 0.077 Uiso 1 1 calc R . . . .
C49B C 0.4640(2) 0.8745(3) 0.3314(2) 0.0632(15) Uani 1 1 d . . . . .
H49B H 0.428617 0.883610 0.307388 0.076 Uiso 1 1 calc R . . . .
C60A C 0.3190(2) 0.4050(3) 0.4444(3) 0.0675(15) Uani 1 1 d . . . . .
H60D H 0.348550 0.383313 0.469670 0.101 Uiso 1 1 calc GR . . . .
H60E H 0.327291 0.426320 0.416492 0.101 Uiso 1 1 calc GR . . . .
H60F H 0.292533 0.374120 0.427303 0.101 Uiso 1 1 calc GR . . . .
C51B C 0.4789(3) 0.8105(3) 0.3147(3) 0.0747(18) Uani 1 1 d . . . . .
H51A H 0.513786 0.801569 0.337190 0.112 Uiso 1 1 calc GR . . . .
H51B H 0.474568 0.812120 0.276517 0.112 Uiso 1 1 calc GR . . . .
H51C H 0.457784 0.777164 0.319745 0.112 Uiso 1 1 calc GR . . . .
C20B C 0.4885(2) 0.6108(4) 0.3090(3) 0.0714(17) Uani 1 1 d . . . . .
H20B H 0.452643 0.619451 0.286618 0.086 Uiso 1 1 calc R . . . .
C60B C 0.1753(2) 0.8897(3) 0.2824(3) 0.0757(18) Uani 1 1 d . . . . .
H60A H 0.145827 0.868737 0.256323 0.114 Uiso 1 1 calc GR . . . .
H60B H 0.166674 0.909760 0.310691 0.114 Uiso 1 1 calc GR . . . .
H60C H 0.201599 0.858512 0.298982 0.114 Uiso 1 1 calc GR . . . .
O4B O 0.3281(2) 0.6830(3) 0.5284(2) 0.1014(19) Uani 1 1 d . . . . .
C54B C 0.1722(2) 0.8854(3) 0.1604(3) 0.0713(17) Uani 1 1 d . . . . .
H54B H 0.138164 0.889095 0.154973 0.086 Uiso 1 1 calc R . . . .
C6A C 0.3285(2) 0.2287(4) 0.3876(3) 0.0696(17) Uani 1 1 d . . . . .
C34A C 0.1562(3) 0.0118(3) 0.5975(3) 0.082(2) Uani 1 1 d . . . . .
H34D H 0.184174 -0.011663 0.594888 0.123 Uiso 1 1 calc GR . . . .
H34E H 0.125895 -0.013646 0.582537 0.123 Uiso 1 1 calc GR . . . .
H34F H 0.163227 0.021400 0.635592 0.123 Uiso 1 1 calc GR . . . .
C33A C 0.1106(2) 0.1165(4) 0.5768(3) 0.079(2) Uani 1 1 d . . . . .
H33D H 0.121928 0.123504 0.615914 0.119 Uiso 1 1 calc GR . . . .
H33E H 0.078177 0.095350 0.563699 0.119 Uiso 1 1 calc GR . . . .
H33F H 0.107451 0.157118 0.558295 0.119 Uiso 1 1 calc GR . . . .
C30B C 0.2012(3) 0.7308(3) 0.2234(3) 0.0747(18) Uani 1 1 d . . . . .
H30A H 0.227138 0.761445 0.225857 0.112 Uiso 1 1 calc GR . . . .
H30B H 0.189593 0.738213 0.252732 0.112 Uiso 1 1 calc GR . . . .
H30C H 0.173299 0.735317 0.188395 0.112 Uiso 1 1 calc GR . . . .
C22A C 0.0266(3) 0.0275(4) 0.4404(3) 0.0792(19) Uani 1 1 d . . . . .
H22D H -0.006507 0.011052 0.418402 0.119 Uiso 1 1 calc GR . . . .
H22E H 0.034812 0.016994 0.478541 0.119 Uiso 1 1 calc GR . . . .
H22F H 0.051262 0.008634 0.428315 0.119 Uiso 1 1 calc GR . . . .
O6A O 0.36788(18) 0.2372(4) 0.4215(2) 0.116(2) Uani 1 1 d . . . . .
C63A C 0.1634(3) 0.2963(3) 0.5648(3) 0.0770(19) Uani 1 1 d . . . . .
H63D H 0.176916 0.266187 0.546260 0.115 Uiso 1 1 calc GR . . . .
H63E H 0.127675 0.288547 0.554173 0.115 Uiso 1 1 calc GR . . . .
H63F H 0.180332 0.291027 0.604085 0.115 Uiso 1 1 calc GR . . . .
O7A O 0.2653(4) 0.0677(3) 0.3568(4) 0.178(4) Uani 1 1 d . . . . .
C34B C 0.3590(3) 0.5089(4) 0.1444(3) 0.087(2) Uani 1 1 d . . . . .
H34A H 0.332118 0.484361 0.148419 0.130 Uiso 1 1 calc GR . . . .
H34B H 0.390029 0.484643 0.158857 0.130 Uiso 1 1 calc GR . . . .
H34C H 0.350728 0.517892 0.105995 0.130 Uiso 1 1 calc GR . . . .
C59A C 0.3404(3) 0.5087(3) 0.4988(4) 0.092(2) Uani 1 1 d . . . . .
H59D H 0.329073 0.538591 0.519575 0.138 Uiso 1 1 calc GR . . . .
H59E H 0.344521 0.530639 0.468610 0.138 Uiso 1 1 calc GR . . . .
H59F H 0.372231 0.490330 0.522438 0.138 Uiso 1 1 calc GR . . . .
C21A C -0.0081(3) 0.1319(4) 0.4591(3) 0.086(2) Uani 1 1 d . . . . .
H21D H -0.005938 0.177894 0.457350 0.129 Uiso 1 1 calc GR . . . .
H21E H 0.002258 0.118808 0.497045 0.129 Uiso 1 1 calc GR . . . .
H21F H -0.042509 0.118526 0.438837 0.129 Uiso 1 1 calc GR . . . .
C33B C 0.4038(3) 0.6166(5) 0.1646(3) 0.092(3) Uani 1 1 d . . . . .
H33A H 0.391164 0.626049 0.125813 0.139 Uiso 1 1 calc GR . . . .
H33B H 0.435894 0.594900 0.175356 0.139 Uiso 1 1 calc GR . . . .
H33C H 0.408144 0.655898 0.185165 0.139 Uiso 1 1 calc GR . . . .
C21B C 0.5195(3) 0.6472(5) 0.2821(4) 0.095(3) Uani 1 1 d . . . . .
H21A H 0.513214 0.692471 0.282603 0.143 Uiso 1 1 calc GR . . . .
H21B H 0.509809 0.633054 0.244484 0.143 Uiso 1 1 calc GR . . . .
H21C H 0.554978 0.638793 0.302128 0.143 Uiso 1 1 calc GR . . . .
C31A C 0.3398(3) 0.1361(4) 0.5272(4) 0.095(3) Uani 1 1 d . . . . .
H31D H 0.364459 0.153585 0.560640 0.143 Uiso 1 1 calc GR . . . .
H31E H 0.351708 0.140630 0.497757 0.143 Uiso 1 1 calc GR . . . .
H31F H 0.334621 0.091367 0.532516 0.143 Uiso 1 1 calc GR . . . .
C62A C 0.1556(4) 0.4126(4) 0.5836(5) 0.121(4) Uani 1 1 d . . . . .
H62D H 0.179805 0.411596 0.621122 0.182 Uiso 1 1 calc GR . . . .
H62E H 0.122652 0.401386 0.582524 0.182 Uiso 1 1 calc GR . . . .
H62F H 0.154540 0.455123 0.568783 0.182 Uiso 1 1 calc GR . . . .
C22B C 0.4953(4) 0.5396(5) 0.3093(4) 0.120(3) Uani 1 1 d . . . . .
H22A H 0.529979 0.528979 0.331296 0.180 Uiso 1 1 calc GR . . . .
H22B H 0.486896 0.524766 0.272078 0.180 Uiso 1 1 calc GR . . . .
H22C H 0.473410 0.519286 0.324542 0.180 Uiso 1 1 calc GR . . . .
C51A C 0.0244(3) 0.3042(5) 0.4149(4) 0.111(3) Uani 1 1 d . . . . .
H51D H -0.009663 0.289788 0.394230 0.166 Uiso 1 1 calc GR . . . .
H51E H 0.030197 0.306221 0.453428 0.166 Uiso 1 1 calc GR . . . .
H51F H 0.047977 0.274560 0.409599 0.166 Uiso 1 1 calc GR . . . .
C4A C 0.2043(3) 0.1957(5) 0.2507(3) 0.105(3) Uani 1 1 d . . . . .
C59B C 0.1540(3) 0.9936(4) 0.2291(4) 0.097(3) Uani 1 1 d . . . . .
H59A H 0.164991 1.023146 0.207860 0.146 Uiso 1 1 calc GR . . . .
H59B H 0.149582 1.016135 0.258928 0.146 Uiso 1 1 calc GR . . . .
H59C H 0.122363 0.974444 0.205832 0.146 Uiso 1 1 calc GR . . . .
C62B C 0.3447(4) 0.9125(4) 0.1499(4) 0.108(3) Uani 1 1 d . . . . .
H62A H 0.379710 0.906237 0.155857 0.162 Uiso 1 1 calc GR . . . .
H62B H 0.340039 0.955187 0.161170 0.162 Uiso 1 1 calc GR . . . .
H62C H 0.324054 0.907039 0.111308 0.162 Uiso 1 1 calc GR . . . .
O4A O 0.1739(2) 0.1883(6) 0.2065(3) 0.193(5) Uani 1 1 d . . . . .
C50B C 0.4975(5) 0.9268(4) 0.3231(4) 0.132(4) Uani 1 1 d . . . . .
H50A H 0.489458 0.967229 0.335521 0.198 Uiso 1 1 calc GR . . . .
H50B H 0.491633 0.929744 0.284558 0.198 Uiso 1 1 calc GR . . . .
H50C H 0.532453 0.916498 0.343938 0.198 Uiso 1 1 calc GR . . . .
C31B C 0.1820(2) 0.6126(4) 0.2230(3) 0.083(2) Uani 1 1 d . . . . .
H31A H 0.159335 0.608753 0.184993 0.125 Uiso 1 1 calc GR . . . .
H31B H 0.163132 0.625062 0.244881 0.125 Uiso 1 1 calc GR . . . .
H31C H 0.198223 0.571944 0.235931 0.125 Uiso 1 1 calc GR . . . .
C50A C -0.0036(6) 0.4189(7) 0.4039(6) 0.195(7) Uani 1 1 d . . . . .
H50D H -0.038311 0.406869 0.383414 0.293 Uiso 1 1 calc GR . . . .
H50E H 0.002854 0.460039 0.391273 0.293 Uiso 1 1 calc GR . . . .
H50F H 0.002393 0.421585 0.442551 0.293 Uiso 1 1 calc GR . . . .
C76 C 0.5026(5) 0.2323(6) 0.3670(6) 0.058(4) Uiso 0.25 1 d . U P . .
H76 H 0.520985 0.196789 0.385876 0.069 Uiso 0.25 1 calc R . P . .
C77 C 0.5268(4) 0.2808(7) 0.3498(6) 0.068(4) Uiso 0.25 1 d G U P . .
H77 H 0.561270 0.277673 0.357127 0.082 Uiso 0.25 1 calc R . P . .
C78 C 0.4993(5) 0.3339(6) 0.3216(7) 0.059(4) Uiso 0.25 1 d DG U P . .
H78 H 0.515478 0.366325 0.310090 0.071 Uiso 0.25 1 calc R . P . .
C73 C 0.4478(5) 0.3386(6) 0.3107(7) 0.072(4) Uiso 0.25 1 d DG U P . .
C74 C 0.4236(4) 0.2901(7) 0.3279(7) 0.072(4) Uiso 0.25 1 d DG U P . .
H74 H 0.389117 0.293210 0.320551 0.087 Uiso 0.25 1 calc R . P . .
C75 C 0.4511(5) 0.2370(6) 0.3561(7) 0.073(4) Uiso 0.25 1 d G U P . .
H75 H 0.434908 0.204557 0.367588 0.088 Uiso 0.25 1 calc R . P . .
C80 C 0.4189(7) 0.3886(10) 0.2770(8) 0.084(4) Uiso 0.25 1 d D U P . .
H80A H 0.384290 0.384995 0.273580 0.126 Uiso 0.25 1 calc R . P . .
H80B H 0.432456 0.429306 0.293458 0.126 Uiso 0.25 1 calc R . P . .
H80C H 0.420325 0.385758 0.241066 0.126 Uiso 0.25 1 calc R . P . .
C72 C 0.1143(8) 0.8636(10) 0.4699(9) 0.057(5) Uiso 0.25 1 d D U P . .
H72A H 0.140455 0.886853 0.498524 0.086 Uiso 0.25 1 calc R . P . .
H72B H 0.127864 0.845995 0.444570 0.086 Uiso 0.25 1 calc R . P . .
H72C H 0.086779 0.892114 0.450490 0.086 Uiso 0.25 1 calc R . P . .
C70 C 0.0551(12) 0.7821(13) 0.4409(12) 0.106(11) Uiso 0.25 1 d D U P . .
H70A H 0.023435 0.806058 0.427230 0.127 Uiso 0.25 1 calc R . P . .
H70B H 0.067318 0.775015 0.411589 0.127 Uiso 0.25 1 calc R . P . .
C68 C 0.0052(10) 0.6911(12) 0.4336(15) 0.104(10) Uiso 0.25 1 d D U P . .
H68A H -0.000357 0.697129 0.395028 0.125 Uiso 0.25 1 calc R . P . .
H68B H -0.024437 0.704850 0.440348 0.125 Uiso 0.25 1 calc R . P . .
C69 C 0.0526(16) 0.7211(14) 0.4717(17) 0.17(2) Uiso 0.25 1 d D U P . .
H69A H 0.081647 0.693554 0.477500 0.206 Uiso 0.25 1 calc R . P . .
H69B H 0.050829 0.730793 0.507132 0.206 Uiso 0.25 1 calc R . P . .
C67 C 0.0227(15) 0.6204(12) 0.4549(17) 0.123(13) Uiso 0.25 1 d D U P . .
H67A H -0.003629 0.590561 0.434900 0.185 Uiso 0.25 1 calc R . P . .
H67B H 0.053053 0.610125 0.449022 0.185 Uiso 0.25 1 calc R . P . .
H67C H 0.029348 0.617726 0.493638 0.185 Uiso 0.25 1 calc R . P . .
C71 C 0.0960(17) 0.8117(17) 0.4944(12) 0.145(16) Uiso 0.25 1 d D U P . .
H71A H 0.081109 0.827708 0.519584 0.174 Uiso 0.25 1 calc R . P . .
H71B H 0.122647 0.781081 0.513598 0.174 Uiso 0.25 1 calc R . P . .
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -2 -16 0.1463
-2 -4 16 0.1639
0 13 -6 0.1950
-2 12 8 0.2053
1 -13 -1 0.2054
17 -1 -1 0.0643
-17 1 1 0.0643
-15 -3 14 0.1532
-12 -9 -1 0.1395
16 7 -6 0.1462
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
C5B Mo1B C1B 94.45(19) . . ?
C5B Mo1B C7B 174.5(2) . . ?
C5B Mo1B C6B 85.5(2) . . ?
C5B Mo1B C4B 93.1(2) . . ?
C7B Mo1B C1B 83.55(18) . . ?
C6B Mo1B C1B 101.06(19) . . ?
C6B Mo1B C7B 89.9(2) . . ?
C6B Mo1B C4B 167.6(2) . . ?
C8B Mo1B C1B 174.10(19) . . ?
C8B Mo1B C5B 88.0(2) . . ?
C8B Mo1B C7B 94.4(2) . . ?
C8B Mo1B C6B 84.5(2) . . ?
C8B Mo1B C4B 83.2(2) . . ?
C4B Mo1B C1B 91.31(19) . . ?
C4B Mo1B C7B 92.1(3) . . ?
C8A Mo1A C1A 174.66(17) . . ?
C8A Mo1A C5A 90.0(2) . . ?
C8A Mo1A C7A 93.8(2) . . ?
C8A Mo1A C6A 86.2(2) . . ?
C8A Mo1A C4A 82.7(2) . . ?
C5A Mo1A C1A 93.18(19) . . ?
C7A Mo1A C1A 83.3(2) . . ?
C7A Mo1A C5A 174.7(3) . . ?
C6A Mo1A C1A 98.20(19) . . ?
C6A Mo1A C5A 86.9(3) . . ?
C6A Mo1A C7A 89.7(4) . . ?
C4A Mo1A C1A 92.7(2) . . ?
C4A Mo1A C5A 95.0(4) . . ?
C4A Mo1A C7A 89.1(4) . . ?
C4A Mo1A C6A 168.8(3) . . ?
C3A Al3A C2A 36.89(15) . . ?
O2A Al3A C3A 74.43(15) . . ?
O2A Al3A C2A 37.54(14) . . ?
O2A Al3A N3A 118.93(16) . . ?
O2A Al3A N4A 118.81(16) . . ?
N3A Al3A C3A 123.37(18) . . ?
N3A Al3A C2A 130.21(16) . . ?
N4A Al3A C3A 124.30(17) . . ?
N4A Al3A C2A 131.33(15) . . ?
N4A Al3A N3A 98.08(17) . . ?
O1B Al6B N1B 110.30(17) . . ?
O1B Al6B N2B 110.06(16) . . ?
O3B Al6B O1B 103.30(15) . . ?
O3B Al6B N1B 117.56(17) . . ?
O3B Al6B N2B 117.16(16) . . ?
N1B Al6B N2B 98.56(16) . . ?
C3B Al3B C2B 37.24(16) . . ?
O2B Al3B C3B 74.82(16) . . ?
O2B Al3B C2B 37.59(14) . . ?
O2B Al3B N3B 119.59(16) . . ?
O2B Al3B N4B 117.78(17) . . ?
N3B Al3B C3B 122.24(17) . . ?
N3B Al3B C2B 129.69(16) . . ?
N3B Al3B N4B 97.91(17) . . ?
N4B Al3B C3B 125.65(17) . . ?
N4B Al3B C2B 131.95(16) . . ?
O1A Al6A N1A 109.80(17) . . ?
O1A Al6A N2A 108.91(16) . . ?
O3A Al6A O1A 103.31(15) . . ?
O3A Al6A N1A 117.51(17) . . ?
O3A Al6A N2A 118.07(17) . . ?
N1A Al6A N2A 99.13(17) . . ?
C2A C3A Al3A 84.8(3) . . ?
O3A C3A Al3A 148.6(3) . . ?
O3A C3A C2A 126.6(4) . . ?
O3B C3B Al3B 149.8(3) . . ?
O3B C3B C2B 126.2(4) . . ?
C2B C3B Al3B 83.9(3) . . ?
C2B O2B Al3B 91.8(2) . . ?
C1B O1B Al6B 129.2(3) . . ?
C1A O1A Al6A 130.6(3) . . ?
O1B C1B Mo1B 118.4(3) . . ?
O1B C1B C2B 112.9(3) . . ?
C2B C1B Mo1B 128.7(3) . . ?
C2A O2A Al3A 92.2(2) . . ?
O1A C1A Mo1A 117.7(3) . . ?
O1A C1A C2A 112.1(3) . . ?
C2A C1A Mo1A 130.3(3) . . ?
C3A C2A Al3A 58.3(2) . . ?
C3A C2A O2A 108.6(3) . . ?
C3A C2A C1A 129.2(4) . . ?
O2A C2A Al3A 50.26(18) . . ?
O2A C2A C1A 122.3(3) . . ?
C1A C2A Al3A 172.5(3) . . ?
C3A O3A Al6A 118.0(3) . . ?
C3B O3B Al6B 118.8(3) . . ?
C3B C2B Al3B 58.8(2) . . ?
C3B C2B O2B 109.4(3) . . ?
C3B C2B C1B 129.2(4) . . ?
O2B C2B Al3B 50.60(18) . . ?
O2B C2B C1B 121.4(4) . . ?
C1B C2B Al3B 172.0(3) . . ?
C36A N3A Al3A 122.9(3) . . ?
C36A N3A C40A 118.5(4) . . ?
C40A N3A Al3A 118.6(3) . . ?
C40B N3B Al3B 117.8(3) . . ?
C36B N3B Al3B 123.9(3) . . ?
C36B N3B C40B 118.3(4) . . ?
C24B C23B N2B 120.3(4) . . ?
C24B C23B C28B 121.3(4) . . ?
C28B C23B N2B 118.3(4) . . ?
C19B C14B N1B 118.6(4) . . ?
C19B C14B C15B 122.3(5) . . ?
C15B C14B N1B 119.1(5) . . ?
C14A N1A Al6A 124.9(3) . . ?
C10A N1A Al6A 114.2(3) . . ?
C10A N1A C14A 120.0(4) . . ?
C52A N4A Al3A 119.0(3) . . ?
C38A N4A Al3A 123.7(3) . . ?
C38A N4A C52A 117.3(4) . . ?
C14B N1B Al6B 124.7(3) . . ?
C10B N1B Al6B 115.2(3) . . ?
C10B N1B C14B 119.3(4) . . ?
C23B N2B Al6B 125.0(3) . . ?
C12B N2B Al6B 114.6(3) . . ?
C12B N2B C23B 120.2(4) . . ?
C40B C41B C46B 122.8(4) . . ?
C42B C41B C40B 117.1(4) . . ?
C42B C41B C46B 120.0(4) . . ?
C53A C52A N4A 119.6(4) . . ?
C53A C52A C57A 122.1(4) . . ?
C57A C52A N4A 118.3(4) . . ?
C12A N2A Al6A 113.8(3) . . ?
C12A N2A C23A 119.3(4) . . ?
C23A N2A Al6A 126.5(3) . . ?
C41B C40B N3B 120.2(4) . . ?
C45B C40B N3B 118.3(4) . . ?
C45B C40B C41B 121.5(4) . . ?
C15A C14A N1A 118.4(4) . . ?
C19A C14A N1A 119.4(4) . . ?
C19A C14A C15A 122.2(4) . . ?
C43B C44B C45B 121.5(5) . . ?
N3A C36A C37A 123.5(4) . . ?
N3A C36A C35A 119.9(5) . . ?
C37A C36A C35A 116.6(5) . . ?
C41A C40A N3A 119.8(4) . . ?
C41A C40A C45A 121.7(5) . . ?
C45A C40A N3A 118.5(5) . . ?
C19B C64B C65B 109.8(4) . . ?
C19B C64B C66B 112.3(5) . . ?
C65B C64B C66B 109.8(5) . . ?
C14B C19B C64B 123.9(4) . . ?
C14B C19B C18B 117.9(5) . . ?
C18B C19B C64B 118.1(5) . . ?
C38B N4B Al3B 123.5(3) . . ?
C38B N4B C52B 118.0(4) . . ?
C52B N4B Al3B 118.5(3) . . ?
N1A C10A C11A 122.1(4) . . ?
N1A C10A C9A 119.4(4) . . ?
C11A C10A C9A 118.5(4) . . ?
N2B C12B C11B 122.9(4) . . ?
N2B C12B C13B 120.8(4) . . ?
C11B C12B C13B 116.3(4) . . ?
C38B C37B C36B 127.4(4) . . ?
C23B C24B C29B 122.4(4) . . ?
C25B C24B C23B 118.4(5) . . ?
C25B C24B C29B 119.2(5) . . ?
N2A C12A C11A 123.0(4) . . ?
N2A C12A C13A 119.9(4) . . ?
C11A C12A C13A 117.1(4) . . ?
C30A C29A C24A 110.5(4) . . ?
C31A C29A C24A 111.5(5) . . ?
C31A C29A C30A 110.1(5) . . ?
C23A C28A C32A 123.8(4) . . ?
C27A C28A C23A 117.3(5) . . ?
C27A C28A C32A 118.9(5) . . ?
C23A C24A C29A 123.2(4) . . ?
C25A C24A C29A 118.7(4) . . ?
C25A C24A C23A 118.0(5) . . ?
C23B C28B C32B 124.0(5) . . ?
C27B C28B C23B 117.5(5) . . ?
C27B C28B C32B 118.4(5) . . ?
N4B C38B C37B 123.3(4) . . ?
N4B C38B C39B 120.6(4) . . ?
C37B C38B C39B 116.1(4) . . ?
C26B C27B C28B 121.4(6) . . ?
C52A C53A C58A 122.8(4) . . ?
C52A C53A C54A 117.2(5) . . ?
C54A C53A C58A 120.0(5) . . ?
O8A C8A Mo1A 177.5(5) . . ?
O5B C5B Mo1B 174.3(5) . . ?
C55A C56A C57A 120.5(5) . . ?
C24B C29B C31B 111.2(4) . . ?
C30B C29B C24B 112.3(5) . . ?
C30B C29B C31B 111.6(5) . . ?
N4A C38A C37A 122.9(4) . . ?
N4A C38A C39A 120.6(4) . . ?
C37A C38A C39A 116.4(4) . . ?
N1B C10B C11B 121.7(4) . . ?
N1B C10B C9B 121.0(4) . . ?
C11B C10B C9B 117.3(5) . . ?
C40B C45B C49B 121.0(4) . . ?
C44B C45B C40B 118.1(5) . . ?
C44B C45B C49B 120.9(5) . . ?
C41B C46B C47B 111.3(5) . . ?
C41B C46B C48B 110.4(4) . . ?
C48B C46B C47B 110.3(5) . . ?
C28A C23A N2A 118.3(4) . . ?
C24A C23A N2A 120.1(4) . . ?
C24A C23A C28A 121.6(4) . . ?
C52A C57A C56A 118.4(5) . . ?
C52A C57A C61A 122.3(4) . . ?
C56A C57A C61A 119.2(5) . . ?
C14A C15A C20A 122.9(5) . . ?
C14A C15A C16A 117.0(5) . . ?
C16A C15A C20A 120.1(5) . . ?
C43B C42B C41B 122.6(5) . . ?
C17A C18A C19A 121.3(5) . . ?
C14B C15B C20B 122.9(5) . . ?
C16B C15B C14B 117.5(6) . . ?
C16B C15B C20B 119.6(6) . . ?
C12B C11B C10B 127.6(5) . . ?
C19A C64A C65A 108.6(4) . . ?
C19A C64A C66A 112.8(4) . . ?
C66A C64A C65A 110.9(4) . . ?
C53B C52B N4B 119.7(5) . . ?
C53B C52B C57B 122.1(5) . . ?
C57B C52B N4B 118.2(5) . . ?
C14A C19A C18A 117.6(5) . . ?
C14A C19A C64A 124.0(4) . . ?
C18A C19A C64A 118.2(4) . . ?
O7B C7B Mo1B 176.6(6) . . ?
C10A C11A C12A 127.7(5) . . ?
C18A C17A C16A 120.4(5) . . ?
N3B C36B C37B 122.6(4) . . ?
N3B C36B C35B 120.0(4) . . ?
C37B C36B C35B 117.5(4) . . ?
O6B C6B Mo1B 171.6(5) . . ?
C40A C41A C46A 123.3(5) . . ?
C42A C41A C40A 117.7(5) . . ?
C42A C41A C46A 119.0(5) . . ?
C36A C37A C38A 127.3(5) . . ?
C42B C43B C44B 119.1(5) . . ?
C27A C26A C25A 119.2(5) . . ?
O8B C8B Mo1B 176.0(6) . . ?
C52B C53B C58B 122.2(5) . . ?
C54B C53B C52B 117.7(6) . . ?
C54B C53B C58B 120.0(5) . . ?
C54A C55A C56A 120.3(5) . . ?
C57A C61A C62A 110.6(5) . . ?
C63A C61A C57A 112.9(5) . . ?
C63A C61A C62A 109.5(6) . . ?
O5A C5A Mo1A 173.0(5) . . ?
C53A C58A C60A 110.4(5) . . ?
C53A C58A C59A 113.1(6) . . ?
C59A C58A C60A 110.4(5) . . ?
C57B C61B C63B 113.0(5) . . ?
C57B C61B C62B 111.7(6) . . ?
C62B C61B C63B 110.3(6) . . ?
C55A C54A C53A 121.3(5) . . ?
C43A C42A C41A 120.1(6) . . ?
C26B C25B C24B 121.8(5) . . ?
C15A C20A C22A 112.8(5) . . ?
C15A C20A C21A 112.6(5) . . ?
C22A C20A C21A 109.8(6) . . ?
C52B C57B C61B 121.9(5) . . ?
C56B C57B C52B 117.6(6) . . ?
C56B C57B C61B 120.5(5) . . ?
C28B C32B C34B 111.4(5) . . ?
C28B C32B C33B 111.0(6) . . ?
C33B C32B C34B 110.0(6) . . ?
C41A C46A C47A 111.9(5) . . ?
C41A C46A C48A 111.0(5) . . ?
C48A C46A C47A 110.4(5) . . ?
C28A C32A C34A 112.1(5) . . ?
C28A C32A C33A 110.5(5) . . ?
C33A C32A C34A 109.1(6) . . ?
C26A C27A C28A 122.4(5) . . ?
C24A C25A C26A 121.4(5) . . ?
C25B C26B C27B 119.5(5) . . ?
O4B C4B Mo1B 171.3(5) . . ?
C40A C45A C49A 121.4(6) . . ?
C44A C45A C40A 118.4(6) . . ?
C44A C45A C49A 120.1(6) . . ?
C45A C44A C43A 120.7(6) . . ?
C45A C49A C50A 110.9(7) . . ?
C51A C49A C45A 114.1(8) . . ?
C51A C49A C50A 112.6(8) . . ?
O7A C7A Mo1A 177.7(12) . . ?
C44A C43A C42A 121.4(6) . . ?
C55B C56B C57B 121.4(6) . . ?
C17B C18B C19B 120.8(6) . . ?
C53B C58B C60B 110.3(5) . . ?
C53B C58B C59B 112.7(6) . . ?
C59B C58B C60B 110.5(6) . . ?
C17B C16B C15B 121.4(6) . . ?
C56B C55B C54B 120.2(6) . . ?
C16B C17B C18B 120.0(5) . . ?
C17A C16A C15A 121.5(6) . . ?
C51B C49B C45B 112.6(5) . . ?
C51B C49B C50B 109.0(6) . . ?
C50B C49B C45B 109.5(6) . . ?
C15B C20B C21B 113.0(6) . . ?
C22B C20B C15B 109.8(7) . . ?
C22B C20B C21B 113.2(7) . . ?
C55B C54B C53B 121.0(6) . . ?
O6A C6A Mo1A 174.9(6) . . ?
O4A C4A Mo1A 172.7(8) . . ?
C77 C76 C75 120.0 . . ?
C78 C77 C76 120.0 . . ?
C73 C78 C77 120.0 . . ?
C78 C73 C74 120.0 . . ?
C78 C73 C80 119.9(4) . . ?
C74 C73 C80 119.7(4) . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C69 C70 C71 91.3(13) . . ?
C69 C68 C67 94.0(14) . . ?
C68 C69 C70 102.2(17) . . ?
C72 C71 C70 99.6(15) . . ?
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
Mo1B C1B 2.250(4) . ?
Mo1B C5B 2.004(5) . ?
Mo1B C7B 2.069(6) . ?
Mo1B C6B 2.019(6) . ?
Mo1B C8B 1.995(6) . ?
Mo1B C4B 2.040(6) . ?
Mo1A C1A 2.236(4) . ?
Mo1A C8A 1.988(5) . ?
Mo1A C5A 2.046(6) . ?
Mo1A C7A 2.038(7) . ?
Mo1A C6A 2.032(6) . ?
Mo1A C4A 2.002(7) . ?
Al3A C3A 1.974(4) . ?
Al3A O2A 1.778(3) . ?
Al3A C2A 2.311(4) . ?
Al3A N3A 1.873(4) . ?
Al3A N4A 1.868(4) . ?
Al6B O1B 1.766(3) . ?
Al6B O3B 1.735(3) . ?
Al6B N1B 1.861(4) . ?
Al6B N2B 1.880(4) . ?
Al3B C3B 1.977(4) . ?
Al3B O2B 1.777(3) . ?
Al3B C2B 2.298(4) . ?
Al3B N3B 1.869(4) . ?
Al3B N4B 1.872(4) . ?
Al6A O1A 1.758(3) . ?
Al6A O3A 1.736(3) . ?
Al6A N1A 1.865(4) . ?
Al6A N2A 1.873(4) . ?
C3A C2A 1.393(6) . ?
C3A O3A 1.341(5) . ?
C3B O3B 1.328(5) . ?
C3B C2B 1.399(6) . ?
O2B C2B 1.403(5) . ?
O1B C1B 1.337(5) . ?
O1A C1A 1.331(5) . ?
C1B C2B 1.428(6) . ?
O2A C2A 1.409(5) . ?
C1A C2A 1.436(6) . ?
N3A C36A 1.338(7) . ?
N3A C40A 1.448(6) . ?
N3B C40B 1.453(6) . ?
N3B C36B 1.342(6) . ?
C23B N2B 1.455(6) . ?
C23B C24B 1.395(7) . ?
C23B C28B 1.410(7) . ?
C14B N1B 1.470(6) . ?
C14B C19B 1.384(7) . ?
C14B C15B 1.411(8) . ?
N1A C14A 1.459(6) . ?
N1A C10A 1.352(6) . ?
N4A C52A 1.450(5) . ?
N4A C38A 1.332(6) . ?
N1B C10B 1.341(6) . ?
N2B C12B 1.325(6) . ?
C41B C40B 1.414(6) . ?
C41B C46B 1.509(7) . ?
C41B C42B 1.391(6) . ?
C52A C53A 1.391(7) . ?
C52A C57A 1.398(7) . ?
N2A C12A 1.339(6) . ?
N2A C23A 1.459(6) . ?
C40B C45B 1.404(7) . ?
C14A C15A 1.401(7) . ?
C14A C19A 1.398(7) . ?
C44B C45B 1.391(7) . ?
C44B C43B 1.387(8) . ?
C36A C37A 1.391(7) . ?
C36A C35A 1.504(7) . ?
C40A C41A 1.393(7) . ?
C40A C45A 1.419(7) . ?
C64B C19B 1.505(8) . ?
C64B C65B 1.524(7) . ?
C64B C66B 1.553(7) . ?
C19B C18B 1.409(7) . ?
N4B C38B 1.335(6) . ?
N4B C52B 1.451(6) . ?
C10A C11A 1.398(7) . ?
C10A C9A 1.504(6) . ?
C12B C11B 1.400(7) . ?
C12B C13B 1.512(6) . ?
C37B C38B 1.398(7) . ?
C37B C36B 1.398(7) . ?
C24B C29B 1.526(7) . ?
C24B C25B 1.394(7) . ?
C12A C11A 1.404(6) . ?
C12A C13A 1.515(6) . ?
C29A C24A 1.520(7) . ?
C29A C30A 1.516(7) . ?
C29A C31A 1.509(8) . ?
C28A C23A 1.406(7) . ?
C28A C32A 1.511(8) . ?
C28A C27A 1.384(7) . ?
C24A C23A 1.406(7) . ?
C24A C25A 1.385(7) . ?
C28B C27B 1.407(8) . ?
C28B C32B 1.503(8) . ?
C38B C39B 1.514(6) . ?
C27B C26B 1.384(9) . ?
C53A C58A 1.517(8) . ?
C53A C54A 1.409(7) . ?
C8A O8A 1.168(6) . ?
C5B O5B 1.167(7) . ?
C56A C57A 1.398(7) . ?
C56A C55A 1.376(9) . ?
C29B C30B 1.504(8) . ?
C29B C31B 1.539(8) . ?
C38A C37A 1.400(7) . ?
C38A C39A 1.503(7) . ?
C10B C11B 1.407(7) . ?
C10B C9B 1.503(7) . ?
C45B C49B 1.526(8) . ?
C46B C47B 1.539(8) . ?
C46B C48B 1.527(8) . ?
C57A C61A 1.528(8) . ?
C15A C20A 1.511(8) . ?
C15A C16A 1.407(7) . ?
C42B C43B 1.372(8) . ?
C18A C19A 1.408(7) . ?
C18A C17A 1.358(9) . ?
C15B C16B 1.390(8) . ?
C15B C20B 1.523(9) . ?
C64A C19A 1.514(7) . ?
C64A C65A 1.529(7) . ?
C64A C66A 1.527(7) . ?
C52B C53B 1.399(7) . ?
C52B C57B 1.402(8) . ?
C7B O7B 1.124(7) . ?
C17A C16A 1.377(9) . ?
C36B C35B 1.511(7) . ?
C6B O6B 1.149(7) . ?
C41A C42A 1.392(7) . ?
C41A C46A 1.506(8) . ?
C26A C27A 1.376(8) . ?
C26A C25A 1.386(8) . ?
C8B O8B 1.163(7) . ?
C53B C58B 1.529(9) . ?
C53B C54B 1.393(8) . ?
C55A C54A 1.375(9) . ?
C61A C63A 1.519(8) . ?
C61A C62A 1.535(10) . ?
C5A O5A 1.119(7) . ?
C58A C60A 1.540(9) . ?
C58A C59A 1.537(8) . ?
C61B C63B 1.540(8) . ?
C61B C57B 1.510(9) . ?
C61B C62B 1.517(10) . ?
C47A C46A 1.535(8) . ?
C42A C43A 1.391(10) . ?
C25B C26B 1.369(9) . ?
C20A C22A 1.532(10) . ?
C20A C21A 1.538(9) . ?
C57B C56B 1.394(8) . ?
C32B C34B 1.554(9) . ?
C32B C33B 1.536(10) . ?
C46A C48A 1.524(9) . ?
C32A C34A 1.532(8) . ?
C32A C33A 1.520(9) . ?
C4B O4B 1.140(7) . ?
C45A C44A 1.363(9) . ?
C45A C49A 1.508(10) . ?
C44A C43A 1.364(11) . ?
C49A C51A 1.476(11) . ?
C49A C50A 1.527(14) . ?
C7A O7A 1.141(9) . ?
C56B C55B 1.370(10) . ?
C18B C17B 1.380(9) . ?
C58B C60B 1.532(10) . ?
C58B C59B 1.529(8) . ?
C16B C17B 1.380(10) . ?
C55B C54B 1.387(10) . ?
C49B C51B 1.513(9) . ?
C49B C50B 1.518(10) . ?
C20B C21B 1.528(10) . ?
C20B C22B 1.492(11) . ?
C6A O6A 1.145(8) . ?
C4A O4A 1.160(9) . ?
C76 C77 1.3900 . ?
C76 C75 1.3900 . ?
C77 C78 1.3900 . ?
C78 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 C80 1.407(17) . ?
C74 C75 1.3900 . ?
C72 C71 1.451(19) . ?
C70 C69 1.521(19) . ?
C70 C71 1.565(19) . ?
C68 C69 1.474(19) . ?
C68 C67 1.582(19) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.372(13)
2 0.628(13)
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
2.9195 -1.9923 -15.9580 -0.2181 -0.0390 0.9495
-1.9119 -4.0065 15.9459 0.6396 0.0335 -0.7970
-0.0450 12.9995 -5.9622 -1.0335 -0.0671 -0.0083
-1.9707 11.9933 7.9946 -0.6475 -0.0448 -0.7714
1.0083 -12.9963 -1.0168 0.8746 0.0602 0.4036
17.0332 -1.0082 -1.0800 0.2500 -0.9336 -0.1322
-17.0332 1.0082 1.0800 -0.2500 0.9336 0.1322
-14.9529 -2.9988 14.0176 0.3648 0.7648 -0.5412
-12.0243 -8.9905 -0.9489 0.4440 0.7523 0.4602
15.9961 6.9928 -6.0471 -0.4301 -0.9100 -0.0483
