#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:11:34 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127091.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_7127091
loop_
_publ_author_name
'Rösch, Bastian'
'Gentner, Thomas Xaver'
'Eyselein, Jonathan'
'Friedrich, Alexander'
'Langer, Jens'
'Harder, Sjoerd'
_publ_section_title
;
 Mg-Mg bond polarization induced by a superbulky β-diketiminate ligand.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11402
_journal_page_last               11405
_journal_paper_doi               10.1039/d0cc05200k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C43 H70 N2'
_chemical_formula_sum            'C43 H70 N2'
_chemical_formula_weight         615.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.986(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9665(2)
_cell_length_b                   23.6431(4)
_cell_length_c                   15.0792(3)
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.5780
_cell_measurement_theta_min      3.6680
_cell_volume                     3927.54(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -13.00   1.00    1.50    --  -41.48 125.00  30.00   30
  2  ω   -116.00 -18.00   1.00    1.50    --  -41.48 -38.00-180.00   98
  3  ω    -85.00  -7.00   1.00    1.50    --  -41.48 125.00 120.00   78
  4  ω    102.00 175.00   1.00    6.00    --  104.33 125.00  30.00   73
  5  ω     38.00 106.00   1.00    6.00    --  104.33 -94.00 -30.00   68
  6  ω    107.00 158.00   1.00    6.00    --  104.33  77.00-180.00   51
  7  ω     75.00 177.00   1.00    6.00    --  104.33  61.00 120.00  102
  8  ω     28.00 132.00   1.00    6.00    --  104.33 -77.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140520000
_diffrn_orient_matrix_UB_12      -0.0075966000
_diffrn_orient_matrix_UB_13      -0.0965808000
_diffrn_orient_matrix_UB_21      -0.1203082000
_diffrn_orient_matrix_UB_22      -0.0332188000
_diffrn_orient_matrix_UB_23      -0.0400234000
_diffrn_orient_matrix_UB_31      -0.0698857000
_diffrn_orient_matrix_UB_32      0.0555625000
_diffrn_orient_matrix_UB_33      -0.0371830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14599
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.699
_diffrn_reflns_theta_min         3.692
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00063(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+0.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6689
_reflns_number_total             7553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05200k2.cif
_cod_data_source_block           hasj200604a
_cod_depositor_comments
'Adding full bibliography for 7127086--7127091.cif.'
_cod_original_cell_volume        3927.57(16)
_cod_database_code               7127091
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C43 H70 N2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C11A \\sim C8-C11 \\sim C8-C10A \\sim C8-C10 \\sim C9-C8 \\sim C9A-C8
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C8, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(H9Ac)=Sof(C10A)=Sof(H10d)=Sof(H10e)=
 Sof(H10f)=Sof(C11A)=Sof(H11d)=Sof(H11e)=Sof(H11f)=1-FVAR(1)
 Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C19(H19a,H19b), C21(H21a,H21b), C24(H24a,H24b), C26(H26a,H26b),
 C35(H35a,H35b), C37(H37a,H37b), C40(H40a,H40b), C42(H42a,H42b)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C20(H20a,H20b,H20c),
 C22(H22a,H22b,H22c), C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C36(H36a,H36b,
 H36c), C38(H38a,H38b,H38c), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C9A(H9Aa,H9Ab,H9Ac),
 C10A(H10d,H10e,H10f), C11A(H11d,H11e,H11f)
;
_olex2_date_sample_data_collection 2020-06-04
_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 1.161
_oxdiff_exptl_absorpt_empirical_full_min 0.870
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.91998(8) 0.39596(3) 0.28073(6) 0.01936(18) Uani 1 1 d . . . . .
N2 N 0.52120(7) 0.41163(4) 0.29136(6) 0.01795(18) Uani 1 1 d . . . . .
C1 C 0.84237(9) 0.39639(4) 0.31951(7) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.70532(9) 0.38952(4) 0.26090(7) 0.0193(2) Uani 1 1 d . . . . .
H2A H 0.693657 0.390282 0.192198 0.023 Uiso 1 1 calc R U . . .
H2B H 0.684059 0.350827 0.274004 0.023 Uiso 1 1 calc R U . . .
C3 C 0.60902(9) 0.42893(4) 0.27033(7) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.89375(9) 0.39467(4) 0.43021(7) 0.0204(2) Uani 1 1 d . . . . .
C5 C 0.85049(10) 0.33950(5) 0.46046(8) 0.0249(2) Uani 1 1 d . . . . .
H5A H 0.761620 0.339261 0.435759 0.037 Uiso 1 1 calc R U . . .
H5B H 0.883809 0.336895 0.530902 0.037 Uiso 1 1 calc R U . . .
H5C H 0.878462 0.307151 0.433992 0.037 Uiso 1 1 calc R U . . .
C6 C 0.85267(10) 0.44555(5) 0.47307(8) 0.0247(2) Uani 1 1 d . . . . .
H6A H 0.888236 0.480222 0.459759 0.037 Uiso 1 1 calc R U . . .
H6B H 0.879587 0.440577 0.542865 0.037 Uiso 1 1 calc R U . . .
H6C H 0.763936 0.448331 0.443966 0.037 Uiso 1 1 calc R U . . .
C7 C 1.03262(9) 0.39440(5) 0.47113(8) 0.0258(2) Uani 1 1 d . . . . .
H7A H 1.061091 0.360420 0.449070 0.039 Uiso 1 1 calc R U . . .
H7B H 1.064024 0.394485 0.541662 0.039 Uiso 1 1 calc R U . . .
H7C H 1.061691 0.428106 0.448845 0.039 Uiso 1 1 calc R U . . .
C8 C 0.60094(9) 0.49053(4) 0.23444(7) 0.0207(2) Uani 1 1 d D . . . .
C12 C 0.88823(9) 0.39097(5) 0.18003(7) 0.0214(2) Uani 1 1 d . . . . .
C13 C 0.85142(9) 0.33843(5) 0.13345(8) 0.0242(2) Uani 1 1 d . . . . .
C14 C 0.82503(10) 0.33536(6) 0.03454(8) 0.0318(3) Uani 1 1 d . . . . .
H14 H 0.799669 0.300373 0.001841 0.038 Uiso 1 1 calc R U . . .
C15 C 0.83524(11) 0.38228(6) -0.01626(9) 0.0360(3) Uani 1 1 d . . . . .
H15 H 0.813147 0.379963 -0.083897 0.043 Uiso 1 1 calc R U . . .
C16 C 0.87770(10) 0.43267(6) 0.03158(8) 0.0319(3) Uani 1 1 d . . . . .
H16 H 0.886568 0.464455 -0.003658 0.038 Uiso 1 1 calc R U . . .
C17 C 0.90785(9) 0.43793(5) 0.13046(8) 0.0249(2) Uani 1 1 d . . . . .
C18 C 0.96708(9) 0.49203(5) 0.18228(8) 0.0254(2) Uani 1 1 d . . . . .
H18 H 0.963987 0.491558 0.247594 0.030 Uiso 1 1 calc R U . . .
C19 C 1.10205(10) 0.49285(5) 0.19594(8) 0.0285(2) Uani 1 1 d . . . . .
H19A H 1.107721 0.482302 0.134298 0.034 Uiso 1 1 calc R U . . .
H19B H 1.133544 0.531867 0.211905 0.034 Uiso 1 1 calc R U . . .
C20 C 1.18171(10) 0.45318(6) 0.27429(9) 0.0334(3) Uani 1 1 d . . . . .
H20A H 1.150148 0.414542 0.259937 0.050 Uiso 1 1 calc R U . . .
H20B H 1.181572 0.465032 0.336526 0.050 Uiso 1 1 calc R U . . .
H20C H 1.264840 0.454373 0.276988 0.050 Uiso 1 1 calc R U . . .
C21 C 0.90042(10) 0.54533(5) 0.12955(9) 0.0333(3) Uani 1 1 d . . . . .
H21A H 0.918387 0.551171 0.071445 0.040 Uiso 1 1 calc R U . . .
H21B H 0.811864 0.539278 0.108022 0.040 Uiso 1 1 calc R U . . .
C22 C 0.93551(12) 0.59843(5) 0.19141(12) 0.0419(3) Uani 1 1 d . . . . .
H22A H 0.888873 0.630672 0.154434 0.063 Uiso 1 1 calc R U . . .
H22B H 1.022423 0.605752 0.210555 0.063 Uiso 1 1 calc R U . . .
H22C H 0.917846 0.593059 0.249070 0.063 Uiso 1 1 calc R U . . .
C23 C 0.84414(10) 0.28495(5) 0.18718(8) 0.0258(2) Uani 1 1 d . . . . .
H23 H 0.845602 0.296599 0.251382 0.031 Uiso 1 1 calc R U . . .
C24 C 0.95568(12) 0.24714(6) 0.20511(10) 0.0365(3) Uani 1 1 d . . . . .
H24A H 0.940421 0.209461 0.226756 0.044 Uiso 1 1 calc R U . . .
H24B H 0.965658 0.241935 0.143465 0.044 Uiso 1 1 calc R U . . .
C25 C 1.07309(11) 0.27052(6) 0.27933(11) 0.0431(3) Uani 1 1 d . . . . .
H25A H 1.087206 0.308583 0.260139 0.065 Uiso 1 1 calc R U . . .
H25B H 1.140697 0.245801 0.283495 0.065 Uiso 1 1 calc R U . . .
H25C H 1.067157 0.272269 0.342281 0.065 Uiso 1 1 calc R U . . .
C26 C 0.72517(11) 0.25268(5) 0.13410(10) 0.0360(3) Uani 1 1 d . . . . .
H26A H 0.658059 0.280310 0.107803 0.043 Uiso 1 1 calc R U . . .
H26B H 0.731450 0.232097 0.079056 0.043 Uiso 1 1 calc R U . . .
C27 C 0.69393(12) 0.21052(5) 0.19769(11) 0.0414(3) Uani 1 1 d . . . . .
H27A H 0.615758 0.192611 0.160293 0.062 Uiso 1 1 calc R U . . .
H27B H 0.688711 0.230414 0.252969 0.062 Uiso 1 1 calc R U . . .
H27C H 0.757268 0.181495 0.220625 0.062 Uiso 1 1 calc R U . . .
C28 C 0.49845(8) 0.35391(4) 0.30543(7) 0.0190(2) Uani 1 1 d . . . . .
C29 C 0.44269(9) 0.31922(4) 0.22359(8) 0.0214(2) Uani 1 1 d . . . . .
C30 C 0.41208(10) 0.26389(5) 0.23797(8) 0.0258(2) Uani 1 1 d . . . . .
H30 H 0.375631 0.239708 0.183985 0.031 Uiso 1 1 calc R U . . .
C31 C 0.43387(10) 0.24368(5) 0.32940(9) 0.0283(2) Uani 1 1 d . . . . .
H31 H 0.413788 0.205739 0.337803 0.034 Uiso 1 1 calc R U . . .
C32 C 0.48493(10) 0.27876(5) 0.40862(8) 0.0250(2) Uani 1 1 d . . . . .
H32 H 0.498446 0.264679 0.470980 0.030 Uiso 1 1 calc R U . . .
C33 C 0.51695(9) 0.33452(4) 0.39843(8) 0.0206(2) Uani 1 1 d . . . . .
C34 C 0.40957(9) 0.34327(4) 0.12309(7) 0.0230(2) Uani 1 1 d . . . . .
H34 H 0.477174 0.369243 0.126725 0.028 Uiso 1 1 calc R U . . .
C35 C 0.39872(10) 0.29917(5) 0.04550(8) 0.0283(2) Uani 1 1 d . . . . .
H35A H 0.462871 0.270253 0.073016 0.034 Uiso 1 1 calc R U . . .
H35B H 0.319120 0.279966 0.025490 0.034 Uiso 1 1 calc R U . . .
C36 C 0.41054(13) 0.32571(6) -0.04259(9) 0.0389(3) Uani 1 1 d . . . . .
H36A H 0.406615 0.296022 -0.089063 0.058 Uiso 1 1 calc R U . . .
H36B H 0.488461 0.345512 -0.022875 0.058 Uiso 1 1 calc R U . . .
H36C H 0.344157 0.352660 -0.072434 0.058 Uiso 1 1 calc R U . . .
C37 C 0.29416(10) 0.38026(5) 0.09516(8) 0.0280(2) Uani 1 1 d . . . . .
H37A H 0.308338 0.409610 0.145213 0.034 Uiso 1 1 calc R U . . .
H37B H 0.280808 0.399822 0.033798 0.034 Uiso 1 1 calc R U . . .
C38 C 0.17937(11) 0.34773(6) 0.08359(10) 0.0378(3) Uani 1 1 d . . . . .
H38A H 0.158130 0.322046 0.028409 0.057 Uiso 1 1 calc R U . . .
H38B H 0.112666 0.374417 0.072777 0.057 Uiso 1 1 calc R U . . .
H38C H 0.193499 0.325793 0.142136 0.057 Uiso 1 1 calc R U . . .
C39 C 0.56632(9) 0.37413(4) 0.48441(7) 0.0208(2) Uani 1 1 d . . . . .
H39 H 0.628414 0.398457 0.473906 0.025 Uiso 1 1 calc R U . . .
C40 C 0.63203(9) 0.34309(5) 0.58019(8) 0.0249(2) Uani 1 1 d . . . . .
H40A H 0.571348 0.322567 0.597580 0.030 Uiso 1 1 calc R U . . .
H40B H 0.687824 0.314722 0.571580 0.030 Uiso 1 1 calc R U . . .
C41 C 0.70416(11) 0.38241(6) 0.66255(8) 0.0320(3) Uani 1 1 d . . . . .
H41A H 0.762497 0.403915 0.644982 0.048 Uiso 1 1 calc R U . . .
H41B H 0.747825 0.360040 0.720534 0.048 Uiso 1 1 calc R U . . .
H41C H 0.648636 0.408607 0.675192 0.048 Uiso 1 1 calc R U . . .
C42 C 0.46565(10) 0.41428(5) 0.48688(8) 0.0249(2) Uani 1 1 d . . . . .
H42A H 0.503085 0.442943 0.537763 0.030 Uiso 1 1 calc R U . . .
H42B H 0.430655 0.434486 0.424530 0.030 Uiso 1 1 calc R U . . .
C43 C 0.36300(11) 0.38540(6) 0.50540(10) 0.0355(3) Uani 1 1 d . . . . .
H43A H 0.325650 0.356553 0.455954 0.053 Uiso 1 1 calc R U . . .
H43B H 0.301833 0.413560 0.503083 0.053 Uiso 1 1 calc R U . . .
H43C H 0.395482 0.367496 0.569061 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5661(3) 0.48748(9) 0.12433(12) 0.0322(5) Uani 0.871(9) 1 d D . P A 1
H9A H 0.631650 0.469123 0.111383 0.048 Uiso 0.871(9) 1 calc R U P A 1
H9B H 0.553566 0.525819 0.097507 0.048 Uiso 0.871(9) 1 calc R U P A 1
H9C H 0.491200 0.465567 0.094384 0.048 Uiso 0.871(9) 1 calc R U P A 1
C10 C 0.50245(19) 0.52313(10) 0.2529(2) 0.0294(5) Uani 0.871(9) 1 d D . P A 1
H10A H 0.423444 0.505501 0.217095 0.044 Uiso 0.871(9) 1 calc R U P A 1
H10B H 0.501141 0.562359 0.231509 0.044 Uiso 0.871(9) 1 calc R U P A 1
H10C H 0.519360 0.522526 0.321921 0.044 Uiso 0.871(9) 1 calc R U P A 1
C11 C 0.7198(2) 0.52373(15) 0.2787(2) 0.0280(5) Uani 0.871(9) 1 d D . P A 1
H11A H 0.736781 0.531758 0.346475 0.042 Uiso 0.871(9) 1 calc R U P A 1
H11B H 0.712349 0.559382 0.243675 0.042 Uiso 0.871(9) 1 calc R U P A 1
H11C H 0.786215 0.501300 0.274168 0.042 Uiso 0.871(9) 1 calc R U P A 1
C9A C 0.513(2) 0.4909(7) 0.1283(10) 0.047(4) Uani 0.129(9) 1 d D . P A 2
H9AA H 0.540574 0.463464 0.092379 0.070 Uiso 0.129(9) 1 calc R U P A 2
H9AB H 0.511702 0.528805 0.101385 0.070 Uiso 0.129(9) 1 calc R U P A 2
H9AC H 0.431661 0.480840 0.123357 0.070 Uiso 0.129(9) 1 calc R U P A 2
C10A C 0.543(3) 0.5253(7) 0.294(2) 0.046(5) Uani 0.129(9) 1 d D . P A 2
H10D H 0.462255 0.510156 0.282643 0.069 Uiso 0.129(9) 1 calc R U P A 2
H10E H 0.535946 0.565038 0.274493 0.069 Uiso 0.129(9) 1 calc R U P A 2
H10F H 0.594656 0.522321 0.362955 0.069 Uiso 0.129(9) 1 calc R U P A 2
C11A C 0.7239(14) 0.5165(11) 0.250(2) 0.036(4) Uani 0.129(9) 1 d D . P A 2
H11D H 0.777815 0.513384 0.318453 0.055 Uiso 0.129(9) 1 calc R U P A 2
H11E H 0.713151 0.556506 0.231630 0.055 Uiso 0.129(9) 1 calc R U P A 2
H11F H 0.759767 0.496437 0.210962 0.055 Uiso 0.129(9) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1001
0 -1 0 0.1777
0 -1 0 0.1269
0 1 0 0.1376
-6 6 8 0.1136
-1 -10 7 0.1256
0 0 0 0.0896
0 0 0 0.1478
3 -10 4 0.1220
0 15 2 0.1070
5 2 5 0.1237
4 -9 3 0.1194
2 0 -2 0.0448
-4 0 -6 0.0858
0 -2 0 0.1776
2 1 -1 0.0675
-1 0 1 0.0928
-3 10 7 0.1200
2 1 0 0.0925
5 12 -1 0.0943
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
C1 N1 C12 123.53(9) . . ?
C3 N2 C28 124.58(9) . . ?
N1 C1 C2 122.64(9) . . ?
N1 C1 C4 116.31(9) . . ?
C4 C1 C2 120.37(8) . . ?
C1 C2 H2A 106.4 . . ?
C1 C2 H2B 106.4 . . ?
H2A C2 H2B 106.5 . . ?
C3 C2 C1 123.70(8) . . ?
C3 C2 H2A 106.4 . . ?
C3 C2 H2B 106.4 . . ?
N2 C3 C2 123.37(9) . . ?
N2 C3 C8 116.37(9) . . ?
C2 C3 C8 119.21(8) . . ?
C5 C4 C1 107.84(8) . . ?
C6 C4 C1 112.24(8) . . ?
C6 C4 C5 109.87(8) . . ?
C7 C4 C1 110.41(8) . . ?
C7 C4 C5 108.38(9) . . ?
C7 C4 C6 108.04(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 106.62(10) . . ?
C3 C8 C10A 105.9(7) . . ?
C10 C8 C3 111.15(12) . . ?
C10 C8 C9 108.45(12) . . ?
C10 C8 C11 108.33(15) . . ?
C11 C8 C3 114.26(17) . . ?
C11 C8 C9 107.84(14) . . ?
C9A C8 C3 107.2(6) . . ?
C9A C8 C10A 108.7(9) . . ?
C11A C8 C3 113.6(10) . . ?
C11A C8 C9A 112.7(11) . . ?
C11A C8 C10A 108.4(10) . . ?
C13 C12 N1 120.48(9) . . ?
C17 C12 N1 118.16(10) . . ?
C17 C12 C13 120.95(10) . . ?
C12 C13 C23 122.55(9) . . ?
C14 C13 C12 118.21(11) . . ?
C14 C13 C23 119.19(10) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.15(12) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.81(11) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.54(11) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C18 122.05(10) . . ?
C16 C17 C12 118.01(11) . . ?
C16 C17 C18 119.83(10) . . ?
C17 C18 H18 107.9 . . ?
C17 C18 C19 109.37(9) . . ?
C17 C18 C21 112.33(9) . . ?
C19 C18 H18 107.9 . . ?
C21 C18 H18 107.9 . . ?
C21 C18 C19 111.27(9) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.68(9) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
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 . . ?
C18 C21 H21A 108.9 . . ?
C18 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C18 113.33(10) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 H23 107.7 . . ?
C13 C23 C24 110.47(10) . . ?
C13 C23 C26 111.66(9) . . ?
C24 C23 H23 107.7 . . ?
C26 C23 H23 107.7 . . ?
C26 C23 C24 111.50(10) . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.03(10) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C23 113.65(10) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 118.60(9) . . ?
C33 C28 N2 119.72(9) . . ?
C33 C28 C29 121.16(9) . . ?
C28 C29 C34 120.27(9) . . ?
C30 C29 C28 118.07(10) . . ?
C30 C29 C34 121.52(9) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.24(10) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.03(10) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.16(10) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C39 120.44(9) . . ?
C32 C33 C28 118.24(10) . . ?
C32 C33 C39 121.28(10) . . ?
C29 C34 H34 106.5 . . ?
C29 C34 C35 114.69(9) . . ?
C29 C34 C37 109.91(9) . . ?
C35 C34 H34 106.5 . . ?
C35 C34 C37 112.07(9) . . ?
C37 C34 H34 106.5 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.06(10) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 108.6 . . ?
C34 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C34 114.50(10) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 106.5 . . ?
C33 C39 C40 113.20(9) . . ?
C33 C39 C42 110.61(8) . . ?
C40 C39 H39 106.5 . . ?
C40 C39 C42 112.87(9) . . ?
C42 C39 H39 106.5 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C39 113.26(9) . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 108.5 . . ?
C39 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C39 114.89(9) . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8 C11A H11D 109.5 . . ?
C8 C11A H11E 109.5 . . ?
C8 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.2762(13) . ?
N1 C12 1.4189(13) . ?
N2 C3 1.2777(13) . ?
N2 C28 1.4234(13) . ?
C1 C2 1.5378(13) . ?
C1 C4 1.5378(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5312(13) . ?
C3 C8 1.5434(14) . ?
C4 C5 1.5368(14) . ?
C4 C6 1.5344(14) . ?
C4 C7 1.5303(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.5477(19) . ?
C8 C10 1.522(2) . ?
C8 C11 1.530(2) . ?
C8 C9A 1.533(10) . ?
C8 C10A 1.567(11) . ?
C8 C11A 1.525(13) . ?
C12 C13 1.4103(16) . ?
C12 C17 1.4084(15) . ?
C13 C14 1.4007(16) . ?
C13 C23 1.5224(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3805(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3826(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3959(16) . ?
C17 C18 1.5220(16) . ?
C18 H18 1.0000 . ?
C18 C19 1.5465(14) . ?
C18 C21 1.5367(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5180(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5221(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.5402(15) . ?
C23 C26 1.5361(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5179(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5275(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.4135(15) . ?
C28 C33 1.4083(15) . ?
C29 C30 1.3981(15) . ?
C29 C34 1.5192(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.3842(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.3849(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.3981(15) . ?
C33 C39 1.5194(14) . ?
C34 H34 1.0000 . ?
C34 C35 1.5344(15) . ?
C34 C37 1.5476(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5247(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5237(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.5349(14) . ?
C39 C42 1.5457(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.5214(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5235(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -130.71(10) . . . . ?
N1 C1 C4 C5 -116.68(10) . . . . ?
N1 C1 C4 C6 122.16(10) . . . . ?
N1 C1 C4 C7 1.57(12) . . . . ?
N1 C12 C13 C14 -177.86(9) . . . . ?
N1 C12 C13 C23 -0.26(15) . . . . ?
N1 C12 C17 C16 179.34(9) . . . . ?
N1 C12 C17 C18 3.02(15) . . . . ?
N2 C3 C8 C9 -104.96(16) . . . . ?
N2 C3 C8 C10 13.05(17) . . . . ?
N2 C3 C8 C11 136.02(15) . . . . ?
N2 C3 C8 C9A -79.0(13) . . . . ?
N2 C3 C8 C10A 37.0(13) . . . . ?
N2 C3 C8 C11A 155.8(11) . . . . ?
N2 C28 C29 C30 -175.03(9) . . . . ?
N2 C28 C29 C34 0.76(14) . . . . ?
N2 C28 C33 C32 175.17(9) . . . . ?
N2 C28 C33 C39 -2.74(14) . . . . ?
C1 N1 C12 C13 -74.95(13) . . . . ?
C1 N1 C12 C17 112.24(11) . . . . ?
C1 C2 C3 N2 -123.34(11) . . . . ?
C1 C2 C3 C8 68.84(13) . . . . ?
C2 C1 C4 C5 54.13(11) . . . . ?
C2 C1 C4 C6 -67.03(11) . . . . ?
C2 C1 C4 C7 172.38(9) . . . . ?
C2 C3 C8 C9 63.70(16) . . . . ?
C2 C3 C8 C10 -178.29(14) . . . . ?
C2 C3 C8 C11 -55.32(17) . . . . ?
C2 C3 C8 C9A 89.7(13) . . . . ?
C2 C3 C8 C10A -154.3(13) . . . . ?
C2 C3 C8 C11A -35.5(11) . . . . ?
C3 N2 C28 C29 -78.10(12) . . . . ?
C3 N2 C28 C33 110.07(11) . . . . ?
C4 C1 C2 C3 59.08(13) . . . . ?
C12 N1 C1 C2 2.08(15) . . . . ?
C12 N1 C1 C4 172.66(9) . . . . ?
C12 C13 C14 C15 0.34(16) . . . . ?
C12 C13 C23 C24 -101.32(12) . . . . ?
C12 C13 C23 C26 134.00(11) . . . . ?
C12 C17 C18 C19 100.45(11) . . . . ?
C12 C17 C18 C21 -135.48(10) . . . . ?
C13 C12 C17 C16 6.56(15) . . . . ?
C13 C12 C17 C18 -169.75(9) . . . . ?
C13 C14 C15 C16 3.13(18) . . . . ?
C13 C23 C24 C25 70.81(14) . . . . ?
C13 C23 C26 C27 -161.42(11) . . . . ?
C14 C13 C23 C24 76.26(13) . . . . ?
C14 C13 C23 C26 -48.43(14) . . . . ?
C14 C15 C16 C17 -1.74(18) . . . . ?
C15 C16 C17 C12 -3.04(16) . . . . ?
C15 C16 C17 C18 173.36(11) . . . . ?
C16 C17 C18 C19 -75.80(12) . . . . ?
C16 C17 C18 C21 48.27(14) . . . . ?
C17 C12 C13 C14 -5.25(15) . . . . ?
C17 C12 C13 C23 172.35(9) . . . . ?
C17 C18 C19 C20 -74.71(12) . . . . ?
C17 C18 C21 C22 164.65(10) . . . . ?
C19 C18 C21 C22 -72.34(13) . . . . ?
C21 C18 C19 C20 160.60(11) . . . . ?
C23 C13 C14 C15 -177.35(10) . . . . ?
C24 C23 C26 C27 74.47(14) . . . . ?
C26 C23 C24 C25 -164.41(11) . . . . ?
C28 N2 C3 C2 -2.30(15) . . . . ?
C28 N2 C3 C8 165.84(9) . . . . ?
C28 C29 C30 C31 0.93(15) . . . . ?
C28 C29 C34 C35 156.58(9) . . . . ?
C28 C29 C34 C37 -76.10(11) . . . . ?
C28 C33 C39 C40 -154.73(9) . . . . ?
C28 C33 C39 C42 77.46(11) . . . . ?
C29 C28 C33 C32 3.55(14) . . . . ?
C29 C28 C33 C39 -174.35(9) . . . . ?
C29 C30 C31 C32 1.16(17) . . . . ?
C29 C34 C35 C36 -159.62(10) . . . . ?
C29 C34 C37 C38 -66.33(12) . . . . ?
C30 C29 C34 C35 -27.78(14) . . . . ?
C30 C29 C34 C37 99.54(11) . . . . ?
C30 C31 C32 C33 -0.92(17) . . . . ?
C31 C32 C33 C28 -1.40(15) . . . . ?
C31 C32 C33 C39 176.49(10) . . . . ?
C32 C33 C39 C40 27.42(13) . . . . ?
C32 C33 C39 C42 -100.38(11) . . . . ?
C33 C28 C29 C30 -3.32(14) . . . . ?
C33 C28 C29 C34 172.47(9) . . . . ?
C33 C39 C40 C41 167.76(9) . . . . ?
C33 C39 C42 C43 66.34(12) . . . . ?
C34 C29 C30 C31 -174.80(10) . . . . ?
C35 C34 C37 C38 62.44(13) . . . . ?
C37 C34 C35 C36 74.17(12) . . . . ?
C40 C39 C42 C43 -61.65(12) . . . . ?
C42 C39 C40 C41 -65.62(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 -0.0039 -0.4984 0.0341 0.1404 0.0882
0.0009 -1.0001 0.0001 0.0076 0.0331 -0.0556
0.0012 -0.9988 0.4995 -0.0406 0.0130 -0.0742
-0.0012 0.9988 -0.4995 0.0406 -0.0130 0.0742
-5.8863 5.7732 7.7048 -0.8707 0.2080 0.4457
-0.6953 -10.2818 6.9792 -0.6057 0.1459 -0.7822
-0.0004 -0.0013 -0.4994 0.0482 0.0201 0.0185
0.0004 0.0013 0.4994 -0.0482 -0.0201 -0.0185
3.0183 -9.8177 4.4910 -0.3167 -0.2167 -0.9234
0.2254 14.9928 1.7858 -0.2832 -0.5966 0.7509
4.7936 2.0196 4.6326 -0.3954 -0.8292 -0.3950
4.4241 -8.7547 3.1578 -0.1763 -0.3678 -0.9130
1.9977 0.0014 -1.5001 0.1729 -0.1803 -0.0838
-3.7866 0.3382 -6.0035 0.5240 0.6846 0.5067
0.0014 -2.0015 -0.4991 0.0634 0.0863 -0.0927
1.9972 1.0028 -1.0009 0.1171 -0.2335 -0.0466
-0.9987 -0.0001 0.9997 -0.1106 0.0801 0.0326
-3.2035 10.2781 7.1455 -0.8132 -0.2420 0.5293
1.9979 1.0054 -0.0021 0.0206 -0.2737 -0.0837
4.8899 11.6616 -0.9788 0.0747 -0.9365 0.3426
