#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:59:59 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129126.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_7129126
loop_
_publ_author_name
'Feuerstein, Wolfram'
'Varava, Paul'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Synthesis, structural characterization, and coordination chemistry of
 imidazole-based alkylidene ketenes.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11509
_journal_page_last               11512
_journal_paper_doi               10.1039/d1cc05161j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C38 H48 N2 O2'
_chemical_formula_sum            'C38 H48 N2 O2'
_chemical_formula_weight         564.78
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-07-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.7272(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.58217(16)
_cell_length_b                   16.76993(7)
_cell_length_c                   20.98706(16)
_cell_measurement_reflns_used    27786
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5590
_cell_measurement_theta_min      3.5150
_cell_volume                     6579.73(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -87.00   1.00    3.00    --  -41.04-149.00-112.00   25
  2  ω    -85.00 -60.00   1.00    3.00    --  -41.04 149.00 -65.00   25
  3  ω    -74.00  -4.00   1.00    3.00    --  -41.04 123.00 131.00   70
  4  ω     52.00  77.00   1.00    3.00    --   41.04-149.00-112.00   25
  5  ω     60.00  85.00   1.00    3.00    --   41.04-123.00  51.00   25
  6  ω     74.00 128.00   1.00   12.00    --  105.15-149.00-112.00   54
  7  ω     47.00  74.00   1.00   12.00    --  105.15-123.00  51.00   27
  8  ω    112.00 145.00   1.00   12.00    --  105.15 123.00 131.00   33
  9  ω    100.00 126.00   1.00   12.00    --  105.15 149.00 -65.00   26
 10  ω    -35.00  -8.00   1.00    3.00    --  -41.04 125.00-180.00   27
 11  ω   -111.00 -18.00   1.00    3.00    --  -41.04 -38.00  30.00   93
 12  ω   -102.00 -18.00   1.00    3.00    --  -41.04 -38.00 -60.00   84
 13  ω     37.00  62.00   1.00    3.00    --   41.04  38.00  60.00   25
 14  ω     23.00  97.00   1.00    3.00    --   41.04  57.00 120.00   74
 15  ω     14.00  81.00   1.00    3.00    --   41.04 -99.00 -90.00   67
 16  ω    110.00 165.00   1.00   12.00    --  105.15  77.00-180.00   55
 17  ω     32.00 109.00   1.00   12.00    --  105.15-111.00 -30.00   77
 18  ω     80.00 176.00   1.00   12.00    --  105.15  45.00 120.00   96
 19  ω     34.00  91.00   1.00   12.00    --  105.15 -94.00   0.00   57
 20  ω     31.00 107.00   1.00   12.00    --  105.15-111.00-120.00   76
 21  ω     73.00 109.00   1.00   12.00    --  105.15-111.00  90.00   36
 22  ω     30.00  79.00   1.00   12.00    --  105.15-111.00 -60.00   49
 23  ω     34.00 134.00   1.00   12.00    --  105.15 -61.00  30.00  100
 24  ω     84.00 109.00   1.00   12.00    --  105.15-111.00 120.00   25
 25  ω     88.00 146.00   1.00   12.00    --  105.15  45.00-180.00   58
 26  ω    105.00 164.00   1.00   12.00    --  105.15 111.00   0.00   59
 27  ω     95.00 171.00   1.00   12.00    --  105.15  61.00  60.00   76
;
_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      -0.0723879000
_diffrn_orient_matrix_UB_12      -0.0190940000
_diffrn_orient_matrix_UB_13      0.0019153000
_diffrn_orient_matrix_UB_21      -0.0345928000
_diffrn_orient_matrix_UB_22      -0.0089963000
_diffrn_orient_matrix_UB_23      -0.0804447000
_diffrn_orient_matrix_UB_31      0.0189267000
_diffrn_orient_matrix_UB_32      -0.0893730000
_diffrn_orient_matrix_UB_33      0.0076935000
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.739
_diffrn_reflns_theta_min         3.510
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.00022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0391
_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)+(0.0474P)²+2.1889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11527
_reflns_number_total             12907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05161j2.cif
_cod_data_source_block           wf446mesitol
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7129122--7129133.cif.
;
_cod_original_cell_volume        6579.72(9)
_cod_database_code               7129126
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C38 H48 N2 O2'
_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   0.963
_shelx_estimated_absorpt_t_min   0.882
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C35(H35), C38(H38), C63(H63), C66(H66), C75(H75), C78(H78)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C19(H19), C20(H20), C21(H21),
 C31(H31), C32(H32), C33(H33), C44(H44), C45(H45), C46(H46), C50(H50), C52(H52),
  C59(H59), C60(H60), C61(H61), C71(H71), C72(H72), C73(H73)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C)
;
_olex2_date_sample_data_collection 2021-05-04
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.730
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
O1 O 0.23552(5) 0.71811(5) 0.69960(4) 0.0328(2) Uani 1 1 d . . . . .
O2 O 0.15193(5) 0.71628(5) 0.58649(4) 0.02866(19) Uani 1 1 d . . . . .
N1 N 0.25925(5) 0.52908(5) 0.75567(5) 0.02029(19) Uani 1 1 d . . . . .
N2 N 0.20471(5) 0.45426(5) 0.66349(5) 0.02020(19) Uani 1 1 d . . . . .
C2 C 0.21565(6) 0.53248(6) 0.68562(6) 0.0196(2) Uani 1 1 d . . . . .
C4 C 0.24104(6) 0.40344(6) 0.72018(6) 0.0214(2) Uani 1 1 d . . . . .
H4 H 0.241585 0.346824 0.718839 0.026 Uiso 1 1 calc R U . . .
C5 C 0.27472(6) 0.44911(6) 0.77640(6) 0.0218(2) Uani 1 1 d . . . . .
H5 H 0.304037 0.430825 0.822386 0.026 Uiso 1 1 calc R U . . .
C6 C 0.18388(6) 0.59548(7) 0.64019(6) 0.0226(2) Uani 1 1 d . . . . .
H6 H 0.148371 0.580419 0.595560 0.027 Uiso 1 1 calc R U . . .
C7 C 0.19611(6) 0.67858(7) 0.64997(6) 0.0243(2) Uani 1 1 d . . . . .
C8 C 0.16438(7) 0.79558(7) 0.57525(6) 0.0253(2) Uani 1 1 d . . . . .
C9 C 0.22677(7) 0.81780(7) 0.56909(6) 0.0280(3) Uani 1 1 d . . . . .
C10 C 0.22939(7) 0.89479(7) 0.54465(6) 0.0298(3) Uani 1 1 d . . . . .
H10 H 0.271532 0.911313 0.540360 0.036 Uiso 1 1 calc R U . . .
C11 C 0.17272(7) 0.94805(7) 0.52640(6) 0.0296(3) Uani 1 1 d . . . . .
C12 C 0.11290(7) 0.92401(7) 0.53596(6) 0.0287(3) Uani 1 1 d . . . . .
H12 H 0.074412 0.960393 0.525489 0.034 Uiso 1 1 calc R U . . .
C13 C 0.10752(7) 0.84812(7) 0.56047(6) 0.0268(2) Uani 1 1 d . . . . .
C14 C 0.28777(8) 0.76063(8) 0.58436(7) 0.0362(3) Uani 1 1 d . . . . .
H14A H 0.319405 0.780973 0.563839 0.054 Uiso 1 1 calc R U . . .
H14B H 0.268918 0.708456 0.563969 0.054 Uiso 1 1 calc R U . . .
H14C H 0.314747 0.755208 0.635233 0.054 Uiso 1 1 calc R U . . .
C15 C 0.17494(9) 1.02849(8) 0.49521(7) 0.0399(3) Uani 1 1 d . . . . .
H15A H 0.132044 1.035329 0.451339 0.060 Uiso 1 1 calc R U . . .
H15B H 0.217587 1.031915 0.485683 0.060 Uiso 1 1 calc R U . . .
H15C H 0.176651 1.070490 0.528343 0.060 Uiso 1 1 calc R U . . .
C16 C 0.04143(8) 0.82224(8) 0.56846(8) 0.0376(3) Uani 1 1 d . . . . .
H16A H 0.015813 0.782306 0.532624 0.056 Uiso 1 1 calc R U . . .
H16B H 0.010366 0.868471 0.562804 0.056 Uiso 1 1 calc R U . . .
H16C H 0.055009 0.799078 0.615156 0.056 Uiso 1 1 calc R U . . .
C17 C 0.28586(6) 0.59379(6) 0.80511(6) 0.0228(2) Uani 1 1 d . . . . .
C18 C 0.35894(7) 0.61097(7) 0.83168(6) 0.0271(2) Uani 1 1 d . . . . .
C19 C 0.38472(8) 0.67111(8) 0.88216(7) 0.0347(3) Uani 1 1 d . . . . .
H19 H 0.434191 0.684056 0.901853 0.042 Uiso 1 1 calc R U . . .
C20 C 0.33940(9) 0.71195(8) 0.90381(7) 0.0378(3) Uani 1 1 d . . . . .
H20 H 0.357891 0.752603 0.938277 0.045 Uiso 1 1 calc R U . . .
C21 C 0.26710(8) 0.69411(7) 0.87567(7) 0.0347(3) Uani 1 1 d . . . . .
H21 H 0.236522 0.723364 0.890704 0.042 Uiso 1 1 calc R U . . .
C22 C 0.23824(7) 0.63401(7) 0.82567(6) 0.0271(2) Uani 1 1 d . . . . .
C23 C 0.40739(7) 0.56989(7) 0.80370(7) 0.0312(3) Uani 1 1 d . . . . .
H23 H 0.383507 0.518921 0.781305 0.037 Uiso 1 1 calc R U . . .
C24 C 0.41500(10) 0.62025(10) 0.74672(8) 0.0483(4) Uani 1 1 d . . . . .
H24A H 0.436822 0.671615 0.766526 0.072 Uiso 1 1 calc R U . . .
H24B H 0.367669 0.629279 0.708567 0.072 Uiso 1 1 calc R U . . .
H24C H 0.445390 0.592220 0.728429 0.072 Uiso 1 1 calc R U . . .
C25 C 0.48068(8) 0.54843(11) 0.86022(9) 0.0487(4) Uani 1 1 d . . . . .
H25A H 0.507660 0.518555 0.839148 0.073 Uiso 1 1 calc R U . . .
H25B H 0.474930 0.515589 0.896140 0.073 Uiso 1 1 calc R U . . .
H25C H 0.506650 0.597329 0.881764 0.073 Uiso 1 1 calc R U . . .
C26 C 0.15957(7) 0.61163(8) 0.79610(7) 0.0305(3) Uani 1 1 d . . . . .
H26 H 0.145731 0.591660 0.747256 0.037 Uiso 1 1 calc R U . . .
C27 C 0.11070(9) 0.68190(10) 0.79177(10) 0.0498(4) Uani 1 1 d . . . . .
H27A H 0.118914 0.698801 0.839232 0.075 Uiso 1 1 calc R U . . .
H27B H 0.060667 0.665694 0.766117 0.075 Uiso 1 1 calc R U . . .
H27C H 0.121166 0.726300 0.767164 0.075 Uiso 1 1 calc R U . . .
C28 C 0.14787(8) 0.54333(9) 0.83853(7) 0.0372(3) Uani 1 1 d . . . . .
H28A H 0.176285 0.497046 0.837066 0.056 Uiso 1 1 calc R U . . .
H28B H 0.097090 0.528872 0.818406 0.056 Uiso 1 1 calc R U . . .
H28C H 0.162762 0.560336 0.887302 0.056 Uiso 1 1 calc R U . . .
C29 C 0.14619(6) 0.42938(6) 0.59953(6) 0.0219(2) Uani 1 1 d . . . . .
C30 C 0.08086(6) 0.41237(7) 0.60314(6) 0.0265(2) Uani 1 1 d . . . . .
C31 C 0.02408(7) 0.38767(8) 0.54175(7) 0.0338(3) Uani 1 1 d . . . . .
H31 H -0.020611 0.375081 0.542459 0.041 Uiso 1 1 calc R U . . .
C32 C 0.03210(8) 0.38129(8) 0.47978(7) 0.0358(3) Uani 1 1 d . . . . .
H32 H -0.007108 0.364261 0.438321 0.043 Uiso 1 1 calc R U . . .
C33 C 0.09664(7) 0.39944(7) 0.47753(6) 0.0314(3) Uani 1 1 d . . . . .
H33 H 0.101005 0.394790 0.434379 0.038 Uiso 1 1 calc R U . . .
C34 C 0.15567(7) 0.42454(6) 0.53754(6) 0.0252(2) Uani 1 1 d . . . . .
C35 C 0.07282(7) 0.42088(8) 0.67169(7) 0.0298(3) Uani 1 1 d . . . . .
H35 H 0.111622 0.457406 0.702575 0.036 Uiso 1 1 calc R U . . .
C36 C 0.00164(8) 0.45797(10) 0.66232(9) 0.0451(4) Uani 1 1 d . . . . .
H36A H -0.002624 0.511289 0.641834 0.068 Uiso 1 1 calc R U . . .
H36B H -0.000355 0.462039 0.708048 0.068 Uiso 1 1 calc R U . . .
H36C H -0.037776 0.424397 0.631063 0.068 Uiso 1 1 calc R U . . .
C37 C 0.08310(8) 0.34103(8) 0.71015(7) 0.0367(3) Uani 1 1 d . . . . .
H37A H 0.043790 0.304972 0.682884 0.055 Uiso 1 1 calc R U . . .
H37B H 0.083443 0.349801 0.756455 0.055 Uiso 1 1 calc R U . . .
H37C H 0.128655 0.317220 0.715717 0.055 Uiso 1 1 calc R U . . .
C38 C 0.22527(7) 0.44696(8) 0.53348(6) 0.0294(3) Uani 1 1 d . . . . .
H38 H 0.261646 0.457994 0.582204 0.035 Uiso 1 1 calc R U . . .
C39 C 0.21660(9) 0.52269(8) 0.48974(8) 0.0399(3) Uani 1 1 d . . . . .
H39A H 0.181660 0.513032 0.441464 0.060 Uiso 1 1 calc R U . . .
H39B H 0.262770 0.537056 0.489767 0.060 Uiso 1 1 calc R U . . .
H39C H 0.199845 0.566400 0.510028 0.060 Uiso 1 1 calc R U . . .
C40 C 0.25344(9) 0.37909(9) 0.50341(8) 0.0419(3) Uani 1 1 d . . . . .
H40A H 0.256905 0.330256 0.530296 0.063 Uiso 1 1 calc R U . . .
H40B H 0.300857 0.393162 0.506434 0.063 Uiso 1 1 calc R U . . .
H40C H 0.220619 0.370318 0.454214 0.063 Uiso 1 1 calc R U . . .
O3 O 0.23295(5) 0.10985(5) 0.29249(7) 0.0478(3) Uani 1 1 d . . . . .
O4 O 0.18311(4) 0.23147(5) 0.25765(5) 0.0326(2) Uani 1 1 d . . . . .
N3 N 0.42545(5) 0.23940(5) 0.30671(5) 0.02076(19) Uani 1 1 d . . . . .
N4 N 0.40674(5) 0.12374(6) 0.34320(5) 0.0228(2) Uani 1 1 d . . . . .
C42 C 0.37360(6) 0.19418(6) 0.31474(6) 0.0205(2) Uani 1 1 d . . . . .
C44 C 0.47816(6) 0.12667(7) 0.35294(6) 0.0267(2) Uani 1 1 d . . . . .
H44 H 0.512550 0.085440 0.372051 0.032 Uiso 1 1 calc R U . . .
C45 C 0.48952(6) 0.19785(7) 0.33057(6) 0.0243(2) Uani 1 1 d . . . . .
H45 H 0.533295 0.216426 0.330960 0.029 Uiso 1 1 calc R U . . .
C46 C 0.30470(6) 0.22292(7) 0.29592(6) 0.0242(2) Uani 1 1 d . . . . .
H46 H 0.298996 0.279023 0.289921 0.029 Uiso 1 1 calc R U . . .
C47 C 0.24224(6) 0.17952(7) 0.28459(7) 0.0264(2) Uani 1 1 d . . . . .
C48 C 0.11586(6) 0.19787(7) 0.24046(7) 0.0281(3) Uani 1 1 d . . . . .
C49 C 0.07310(7) 0.18260(7) 0.17020(7) 0.0303(3) Uani 1 1 d . . . . .
C50 C 0.00419(7) 0.15354(7) 0.15274(7) 0.0331(3) Uani 1 1 d . . . . .
H50 H -0.026156 0.143456 0.104883 0.040 Uiso 1 1 calc R U . . .
C51 C -0.02120(7) 0.13897(7) 0.20332(8) 0.0336(3) Uani 1 1 d . . . . .
C52 C 0.02315(7) 0.15553(8) 0.27250(8) 0.0345(3) Uani 1 1 d . . . . .
H52 H 0.006168 0.145968 0.307506 0.041 Uiso 1 1 calc R U . . .
C53 C 0.09213(7) 0.18586(7) 0.29266(7) 0.0317(3) Uani 1 1 d . . . . .
C54 C 0.10046(9) 0.19565(10) 0.11498(8) 0.0446(3) Uani 1 1 d . . . . .
H54A H 0.118195 0.250403 0.118160 0.067 Uiso 1 1 calc R U . . .
H54B H 0.061597 0.186921 0.068491 0.067 Uiso 1 1 calc R U . . .
H54C H 0.139449 0.158143 0.122255 0.067 Uiso 1 1 calc R U . . .
C55 C -0.09514(8) 0.10527(9) 0.18295(10) 0.0478(4) Uani 1 1 d . . . . .
H55A H -0.129653 0.135619 0.143345 0.072 Uiso 1 1 calc R U . . .
H55B H -0.107916 0.109054 0.222895 0.072 Uiso 1 1 calc R U . . .
H55C H -0.095911 0.049251 0.169368 0.072 Uiso 1 1 calc R U . . .
C56 C 0.13935(9) 0.20477(10) 0.36797(8) 0.0471(4) Uani 1 1 d . . . . .
H56A H 0.177650 0.165033 0.386536 0.071 Uiso 1 1 calc R U . . .
H56B H 0.110893 0.203740 0.395506 0.071 Uiso 1 1 calc R U . . .
H56C H 0.160303 0.257884 0.370991 0.071 Uiso 1 1 calc R U . . .
C57 C 0.41090(6) 0.31605(6) 0.27262(6) 0.0210(2) Uani 1 1 d . . . . .
C58 C 0.37872(6) 0.31822(7) 0.19916(6) 0.0223(2) Uani 1 1 d . . . . .
C59 C 0.35918(7) 0.39280(7) 0.16761(6) 0.0262(2) Uani 1 1 d . . . . .
H59 H 0.337093 0.396478 0.117885 0.031 Uiso 1 1 calc R U . . .
C60 C 0.37133(7) 0.46162(7) 0.20735(7) 0.0296(3) Uani 1 1 d . . . . .
H60 H 0.356410 0.511746 0.184853 0.035 Uiso 1 1 calc R U . . .
C61 C 0.40509(7) 0.45758(7) 0.27960(7) 0.0306(3) Uani 1 1 d . . . . .
H61 H 0.414507 0.505383 0.306267 0.037 Uiso 1 1 calc R U . . .
C62 C 0.42563(7) 0.38459(7) 0.31422(6) 0.0260(2) Uani 1 1 d . . . . .
C63 C 0.36377(7) 0.24337(7) 0.15433(6) 0.0274(2) Uani 1 1 d . . . . .
H63 H 0.387726 0.197427 0.185772 0.033 Uiso 1 1 calc R U . . .
C64 C 0.39417(7) 0.25030(8) 0.09951(7) 0.0326(3) Uani 1 1 d . . . . .
H64A H 0.371271 0.295010 0.068019 0.049 Uiso 1 1 calc R U . . .
H64B H 0.384878 0.200809 0.072286 0.049 Uiso 1 1 calc R U . . .
H64C H 0.445864 0.259531 0.123026 0.049 Uiso 1 1 calc R U . . .
C65 C 0.28352(8) 0.22590(10) 0.11823(8) 0.0438(4) Uani 1 1 d . . . . .
H65A H 0.264135 0.222485 0.153577 0.066 Uiso 1 1 calc R U . . .
H65B H 0.275695 0.175176 0.092901 0.066 Uiso 1 1 calc R U . . .
H65C H 0.259338 0.268837 0.085092 0.066 Uiso 1 1 calc R U . . .
C66 C 0.46202(8) 0.38095(8) 0.39377(7) 0.0334(3) Uani 1 1 d . . . . .
H66 H 0.468523 0.323452 0.407673 0.040 Uiso 1 1 calc R U . . .
C67 C 0.53591(11) 0.41906(13) 0.42112(9) 0.0648(5) Uani 1 1 d . . . . .
H67A H 0.565136 0.391194 0.401369 0.097 Uiso 1 1 calc R U . . .
H67B H 0.558896 0.415208 0.472399 0.097 Uiso 1 1 calc R U . . .
H67C H 0.531239 0.475280 0.407169 0.097 Uiso 1 1 calc R U . . .
C68 C 0.41640(12) 0.41880(16) 0.42657(9) 0.0741(6) Uani 1 1 d . . . . .
H68A H 0.409309 0.475408 0.413952 0.111 Uiso 1 1 calc R U . . .
H68B H 0.440514 0.413524 0.477711 0.111 Uiso 1 1 calc R U . . .
H68C H 0.369894 0.391921 0.409253 0.111 Uiso 1 1 calc R U . . .
C69 C 0.37968(6) 0.05851(6) 0.37000(6) 0.0222(2) Uani 1 1 d . . . . .
C70 C 0.35260(6) -0.00853(7) 0.32755(6) 0.0246(2) Uani 1 1 d . . . . .
C71 C 0.32979(7) -0.07206(7) 0.35577(7) 0.0282(3) Uani 1 1 d . . . . .
H71 H 0.311168 -0.118639 0.328425 0.034 Uiso 1 1 calc R U . . .
C72 C 0.33397(7) -0.06806(7) 0.42317(7) 0.0313(3) Uani 1 1 d . . . . .
H72 H 0.317993 -0.111799 0.441613 0.038 Uiso 1 1 calc R U . . .
C73 C 0.36116(7) -0.00107(7) 0.46391(7) 0.0300(3) Uani 1 1 d . . . . .
H73 H 0.363529 0.000649 0.510081 0.036 Uiso 1 1 calc R U . . .
C74 C 0.38523(6) 0.06420(7) 0.43848(6) 0.0252(2) Uani 1 1 d . . . . .
C75 C 0.34724(7) -0.01333(7) 0.25315(6) 0.0303(3) Uani 1 1 d . . . . .
H75 H 0.359573 0.040221 0.240358 0.036 Uiso 1 1 calc R U . . .
C76 C 0.27126(9) -0.03418(12) 0.20079(8) 0.0518(4) Uani 1 1 d . . . . .
H76A H 0.259553 -0.088427 0.209867 0.078 Uiso 1 1 calc R U . . .
H76B H 0.268118 -0.031008 0.152955 0.078 Uiso 1 1 calc R U . . .
H76C H 0.237421 0.003528 0.205977 0.078 Uiso 1 1 calc R U . . .
C77 C 0.40042(9) -0.07382(9) 0.24851(8) 0.0413(3) Uani 1 1 d . . . . .
H77A H 0.448972 -0.058947 0.281411 0.062 Uiso 1 1 calc R U . . .
H77B H 0.397417 -0.074447 0.200662 0.062 Uiso 1 1 calc R U . . .
H77C H 0.389037 -0.126929 0.260472 0.062 Uiso 1 1 calc R U . . .
C78 C 0.41492(7) 0.13753(7) 0.48401(7) 0.0299(3) Uani 1 1 d . . . . .
H78 H 0.438575 0.171531 0.460715 0.036 Uiso 1 1 calc R U . . .
C79 C 0.47127(8) 0.11595(9) 0.55691(7) 0.0391(3) Uani 1 1 d . . . . .
H79A H 0.448893 0.085170 0.582056 0.059 Uiso 1 1 calc R U . . .
H79B H 0.492081 0.164860 0.583046 0.059 Uiso 1 1 calc R U . . .
H79C H 0.508991 0.083984 0.552417 0.059 Uiso 1 1 calc R U . . .
C80 C 0.35450(8) 0.18667(8) 0.48925(8) 0.0396(3) Uani 1 1 d . . . . .
H80A H 0.320757 0.203152 0.442187 0.059 Uiso 1 1 calc R U . . .
H80B H 0.374676 0.234024 0.518149 0.059 Uiso 1 1 calc R U . . .
H80C H 0.329451 0.154214 0.510757 0.059 Uiso 1 1 calc R U . . .
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'
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
0 -1 0 0.1171
0 1 0 0.1267
-1 2 0 0.1394
-2 0 1 0.0969
2 0 -1 0.0928
0 0 -1 0.0382
0 0 1 0.0363
1 0 0 0.0843
-1 0 0 0.0977
2 2 -1 0.1326
0 -1 -2 0.0681
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
C8 O2 C7 119.77(9) . . ?
C2 N1 C5 109.57(9) . . ?
C2 N1 C17 128.60(9) . . ?
C5 N1 C17 121.80(9) . . ?
C2 N2 C4 109.85(9) . . ?
C2 N2 C29 123.01(9) . . ?
C4 N2 C29 123.87(9) . . ?
N1 C2 N2 105.31(9) . . ?
N1 C2 C6 132.76(10) . . ?
N2 C2 C6 121.92(10) . . ?
N2 C4 H4 126.3 . . ?
C5 C4 N2 107.33(9) . . ?
C5 C4 H4 126.3 . . ?
N1 C5 H5 126.0 . . ?
C4 C5 N1 107.94(10) . . ?
C4 C5 H5 126.0 . . ?
C2 C6 H6 114.9 . . ?
C2 C6 C7 130.15(11) . . ?
C7 C6 H6 114.9 . . ?
O1 C7 O2 120.06(10) . . ?
O1 C7 C6 132.53(11) . . ?
O2 C7 C6 107.40(10) . . ?
O2 C8 C9 120.85(11) . . ?
C13 C8 O2 116.42(11) . . ?
C13 C8 C9 122.08(11) . . ?
C8 C9 C10 117.33(12) . . ?
C8 C9 C14 121.95(11) . . ?
C10 C9 C14 120.65(12) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.52(12) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C15 121.33(13) . . ?
C12 C11 C10 117.82(11) . . ?
C12 C11 C15 120.83(12) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.05(12) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 118.09(12) . . ?
C8 C13 C16 120.54(11) . . ?
C12 C13 C16 121.33(12) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 117.62(10) . . ?
C18 C17 C22 123.60(11) . . ?
C22 C17 N1 118.74(11) . . ?
C17 C18 C23 121.57(10) . . ?
C19 C18 C17 117.09(12) . . ?
C19 C18 C23 121.23(12) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.93(13) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.45(12) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.34(12) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 121.32(11) . . ?
C21 C22 C17 116.58(12) . . ?
C21 C22 C26 122.08(12) . . ?
C18 C23 H23 107.2 . . ?
C18 C23 C24 110.59(11) . . ?
C18 C23 C25 113.79(12) . . ?
C24 C23 H23 107.2 . . ?
C25 C23 H23 107.2 . . ?
C25 C23 C24 110.42(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.4 . . ?
C22 C26 C27 113.37(12) . . ?
C22 C26 C28 110.34(10) . . ?
C27 C26 H26 107.4 . . ?
C27 C26 C28 110.63(12) . . ?
C28 C26 H26 107.4 . . ?
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 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 117.00(10) . . ?
C34 C29 N2 119.81(10) . . ?
C34 C29 C30 123.18(11) . . ?
C29 C30 C35 121.06(11) . . ?
C31 C30 C29 117.50(12) . . ?
C31 C30 C35 121.44(11) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.64(12) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.65(12) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.34(12) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 116.68(11) . . ?
C29 C34 C38 122.75(10) . . ?
C33 C34 C38 120.55(11) . . ?
C30 C35 H35 107.3 . . ?
C30 C35 C36 113.22(11) . . ?
C30 C35 C37 111.74(11) . . ?
C36 C35 H35 107.3 . . ?
C36 C35 C37 109.73(11) . . ?
C37 C35 H35 107.3 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 108.0 . . ?
C34 C38 C39 111.28(11) . . ?
C34 C38 C40 111.63(11) . . ?
C39 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C40 C38 C39 109.81(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C48 O4 C47 116.82(9) . . ?
C42 N3 C45 110.37(9) . . ?
C42 N3 C57 122.82(9) . . ?
C45 N3 C57 126.62(9) . . ?
C42 N4 C44 109.56(9) . . ?
C42 N4 C69 128.33(9) . . ?
C44 N4 C69 121.54(9) . . ?
N3 C42 C46 121.72(10) . . ?
N4 C42 N3 104.98(9) . . ?
N4 C42 C46 133.30(10) . . ?
N4 C44 H44 126.0 . . ?
C45 C44 N4 107.90(10) . . ?
C45 C44 H44 126.0 . . ?
N3 C45 H45 126.4 . . ?
C44 C45 N3 107.18(10) . . ?
C44 C45 H45 126.4 . . ?
C42 C46 H46 115.8 . . ?
C42 C46 C47 128.31(10) . . ?
C47 C46 H46 115.8 . . ?
O3 C47 O4 119.60(11) . . ?
O3 C47 C46 131.55(11) . . ?
C46 C47 O4 108.83(9) . . ?
C49 C48 O4 117.96(11) . . ?
C53 C48 O4 119.54(12) . . ?
C53 C48 C49 122.36(11) . . ?
C48 C49 C50 117.79(12) . . ?
C48 C49 C54 121.13(12) . . ?
C50 C49 C54 121.07(13) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.82(13) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C55 120.51(14) . . ?
C52 C51 C50 118.29(12) . . ?
C52 C51 C55 121.20(14) . . ?
C51 C52 H52 118.9 . . ?
C51 C52 C53 122.18(13) . . ?
C53 C52 H52 118.9 . . ?
C48 C53 C52 117.54(12) . . ?
C48 C53 C56 120.88(12) . . ?
C52 C53 C56 121.58(13) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N3 118.31(10) . . ?
C62 C57 N3 118.55(10) . . ?
C62 C57 C58 123.03(10) . . ?
C57 C58 C63 122.64(10) . . ?
C59 C58 C57 117.13(10) . . ?
C59 C58 C63 120.22(10) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.24(11) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.14(11) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.24(11) . . ?
C62 C61 H61 119.4 . . ?
C57 C62 C66 122.14(11) . . ?
C61 C62 C57 117.18(11) . . ?
C61 C62 C66 120.69(11) . . ?
C58 C63 H63 108.1 . . ?
C58 C63 C64 111.26(10) . . ?
C58 C63 C65 111.20(10) . . ?
C64 C63 H63 108.1 . . ?
C64 C63 C65 109.83(11) . . ?
C65 C63 H63 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66 107.7 . . ?
C62 C66 C67 110.66(12) . . ?
C67 C66 H66 107.7 . . ?
C68 C66 C62 111.59(12) . . ?
C68 C66 H66 107.7 . . ?
C68 C66 C67 111.32(15) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N4 118.48(10) . . ?
C74 C69 N4 118.05(10) . . ?
C74 C69 C70 123.39(10) . . ?
C69 C70 C75 122.38(10) . . ?
C71 C70 C69 117.37(11) . . ?
C71 C70 C75 120.25(11) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.69(11) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.59(11) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.19(11) . . ?
C74 C73 H73 119.4 . . ?
C69 C74 C78 122.72(10) . . ?
C73 C74 C69 116.77(11) . . ?
C73 C74 C78 120.51(11) . . ?
C70 C75 H75 108.1 . . ?
C70 C75 C76 111.30(11) . . ?
C70 C75 C77 110.80(11) . . ?
C76 C75 H75 108.1 . . ?
C77 C75 H75 108.1 . . ?
C77 C75 C76 110.34(12) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78 107.7 . . ?
C74 C78 C79 112.04(11) . . ?
C74 C78 C80 110.78(11) . . ?
C79 C78 H78 107.7 . . ?
C79 C78 C80 110.74(11) . . ?
C80 C78 H78 107.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
O1 C7 1.2147(15) . ?
O2 C7 1.4099(14) . ?
O2 C8 1.3930(14) . ?
N1 C2 1.3660(14) . ?
N1 C5 1.4047(14) . ?
N1 C17 1.4418(14) . ?
N2 C2 1.3783(14) . ?
N2 C4 1.3987(14) . ?
N2 C29 1.4401(14) . ?
C2 C6 1.3897(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3324(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.4158(16) . ?
C8 C9 1.3941(18) . ?
C8 C13 1.3921(18) . ?
C9 C10 1.3986(17) . ?
C9 C14 1.5040(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3898(19) . ?
C11 C12 1.3875(19) . ?
C11 C15 1.5085(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3943(17) . ?
C13 C16 1.5026(18) . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.3980(17) . ?
C17 C22 1.3984(17) . ?
C18 C19 1.3968(17) . ?
C18 C23 1.5178(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3959(17) . ?
C22 C26 1.5190(19) . ?
C23 H23 1.0000 . ?
C23 C24 1.525(2) . ?
C23 C25 1.5214(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.5271(18) . ?
C26 C28 1.5304(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.4073(17) . ?
C29 C34 1.3962(16) . ?
C30 C31 1.3919(17) . ?
C30 C35 1.5221(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.3998(17) . ?
C34 C38 1.5177(18) . ?
C35 H35 1.0000 . ?
C35 C36 1.5267(19) . ?
C35 C37 1.5319(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.5331(18) . ?
C38 C40 1.5285(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O3 C47 1.2066(15) . ?
O4 C47 1.4087(14) . ?
O4 C48 1.3948(14) . ?
N3 C42 1.3757(14) . ?
N3 C45 1.3867(15) . ?
N3 C57 1.4403(14) . ?
N4 C42 1.3699(14) . ?
N4 C44 1.3976(15) . ?
N4 C69 1.4441(14) . ?
C42 C46 1.3896(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.3386(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.4082(16) . ?
C48 C49 1.3886(19) . ?
C48 C53 1.3882(19) . ?
C49 C50 1.3960(18) . ?
C49 C54 1.5013(19) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(2) . ?
C51 C52 1.382(2) . ?
C51 C55 1.5079(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.3967(18) . ?
C53 C56 1.503(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.4010(16) . ?
C57 C62 1.3979(16) . ?
C58 C59 1.3934(16) . ?
C58 C63 1.5209(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.3841(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.3803(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.3957(17) . ?
C62 C66 1.5185(17) . ?
C63 H63 1.0000 . ?
C63 C64 1.5269(17) . ?
C63 C65 1.5300(19) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.523(2) . ?
C66 C68 1.516(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.3975(16) . ?
C69 C74 1.3965(16) . ?
C70 C71 1.3925(16) . ?
C70 C75 1.5206(16) . ?
C71 H71 0.9500 . ?
C71 C72 1.3823(18) . ?
C72 H72 0.9500 . ?
C72 C73 1.3806(18) . ?
C73 H73 0.9500 . ?
C73 C74 1.3964(17) . ?
C74 C78 1.5199(17) . ?
C75 H75 1.0000 . ?
C75 C76 1.529(2) . ?
C75 C77 1.5250(19) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 1.0000 . ?
C78 C79 1.5273(19) . ?
C78 C80 1.5337(18) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
O2 C8 C9 C10 168.00(10) . . . . ?
O2 C8 C9 C14 -8.93(17) . . . . ?
O2 C8 C13 C12 -168.06(10) . . . . ?
O2 C8 C13 C16 9.85(16) . . . . ?
N1 C2 C6 C7 11.7(2) . . . . ?
N1 C17 C18 C19 -176.87(10) . . . . ?
N1 C17 C18 C23 6.92(16) . . . . ?
N1 C17 C22 C21 177.57(10) . . . . ?
N1 C17 C22 C26 -0.99(16) . . . . ?
N2 C2 C6 C7 -169.96(11) . . . . ?
N2 C4 C5 N1 0.60(12) . . . . ?
N2 C29 C30 C31 -179.51(10) . . . . ?
N2 C29 C30 C35 0.60(16) . . . . ?
N2 C29 C34 C33 179.59(10) . . . . ?
N2 C29 C34 C38 -1.92(16) . . . . ?
C2 N1 C5 C4 -0.24(13) . . . . ?
C2 N1 C17 C18 -110.66(13) . . . . ?
C2 N1 C17 C22 71.46(15) . . . . ?
C2 N2 C4 C5 -0.76(13) . . . . ?
C2 N2 C29 C30 -86.37(13) . . . . ?
C2 N2 C29 C34 92.50(13) . . . . ?
C2 C6 C7 O1 -1.6(2) . . . . ?
C2 C6 C7 O2 177.53(11) . . . . ?
C4 N2 C2 N1 0.60(12) . . . . ?
C4 N2 C2 C6 -178.12(10) . . . . ?
C4 N2 C29 C30 71.11(14) . . . . ?
C4 N2 C29 C34 -110.02(12) . . . . ?
C5 N1 C2 N2 -0.23(12) . . . . ?
C5 N1 C2 C6 178.29(12) . . . . ?
C5 N1 C17 C18 71.59(14) . . . . ?
C5 N1 C17 C22 -106.28(12) . . . . ?
C7 O2 C8 C9 66.09(15) . . . . ?
C7 O2 C8 C13 -122.99(11) . . . . ?
C8 O2 C7 O1 14.10(17) . . . . ?
C8 O2 C7 C6 -165.20(10) . . . . ?
C8 C9 C10 C11 -0.44(18) . . . . ?
C9 C8 C13 C12 2.74(17) . . . . ?
C9 C8 C13 C16 -179.35(11) . . . . ?
C9 C10 C11 C12 2.77(18) . . . . ?
C9 C10 C11 C15 -175.46(11) . . . . ?
C10 C11 C12 C13 -2.41(17) . . . . ?
C11 C12 C13 C8 -0.25(17) . . . . ?
C11 C12 C13 C16 -178.14(12) . . . . ?
C13 C8 C9 C10 -2.40(17) . . . . ?
C13 C8 C9 C14 -179.33(11) . . . . ?
C14 C9 C10 C11 176.54(12) . . . . ?
C15 C11 C12 C13 175.83(11) . . . . ?
C17 N1 C2 N2 -178.19(10) . . . . ?
C17 N1 C2 C6 0.3(2) . . . . ?
C17 N1 C5 C4 177.89(10) . . . . ?
C17 C18 C19 C20 -0.73(18) . . . . ?
C17 C18 C23 C24 94.56(14) . . . . ?
C17 C18 C23 C25 -140.48(12) . . . . ?
C17 C22 C26 C27 -149.66(12) . . . . ?
C17 C22 C26 C28 85.63(14) . . . . ?
C18 C17 C22 C21 -0.17(17) . . . . ?
C18 C17 C22 C26 -178.72(11) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C18 C23 C24 -81.49(15) . . . . ?
C19 C18 C23 C25 43.47(17) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C22 C17 -0.74(18) . . . . ?
C20 C21 C22 C26 177.80(12) . . . . ?
C21 C22 C26 C27 31.87(17) . . . . ?
C21 C22 C26 C28 -92.84(14) . . . . ?
C22 C17 C18 C19 0.89(17) . . . . ?
C22 C17 C18 C23 -175.32(11) . . . . ?
C23 C18 C19 C20 175.49(12) . . . . ?
C29 N2 C2 N1 160.84(10) . . . . ?
C29 N2 C2 C6 -17.88(16) . . . . ?
C29 N2 C4 C5 -160.79(10) . . . . ?
C29 C30 C31 C32 -0.75(18) . . . . ?
C29 C30 C35 C36 138.99(12) . . . . ?
C29 C30 C35 C37 -96.50(13) . . . . ?
C29 C34 C38 C39 -111.47(13) . . . . ?
C29 C34 C38 C40 125.46(12) . . . . ?
C30 C29 C34 C33 -1.61(16) . . . . ?
C30 C29 C34 C38 176.88(11) . . . . ?
C30 C31 C32 C33 -0.1(2) . . . . ?
C31 C30 C35 C36 -40.90(16) . . . . ?
C31 C30 C35 C37 83.61(14) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C32 C33 C34 C29 0.67(18) . . . . ?
C32 C33 C34 C38 -177.85(11) . . . . ?
C33 C34 C38 C39 66.97(15) . . . . ?
C33 C34 C38 C40 -56.10(15) . . . . ?
C34 C29 C30 C31 1.66(17) . . . . ?
C34 C29 C30 C35 -178.23(10) . . . . ?
C35 C30 C31 C32 179.14(12) . . . . ?
O4 C48 C49 C50 -176.16(10) . . . . ?
O4 C48 C49 C54 4.81(17) . . . . ?
O4 C48 C53 C52 177.07(10) . . . . ?
O4 C48 C53 C56 -3.07(18) . . . . ?
N3 C42 C46 C47 163.02(12) . . . . ?
N3 C57 C58 C59 174.19(10) . . . . ?
N3 C57 C58 C63 -4.67(16) . . . . ?
N3 C57 C62 C61 -174.43(10) . . . . ?
N3 C57 C62 C66 5.24(17) . . . . ?
N4 C42 C46 C47 -17.6(2) . . . . ?
N4 C44 C45 N3 -0.14(13) . . . . ?
N4 C69 C70 C71 177.19(10) . . . . ?
N4 C69 C70 C75 -3.15(16) . . . . ?
N4 C69 C74 C73 -177.59(10) . . . . ?
N4 C69 C74 C78 3.17(17) . . . . ?
C42 N3 C45 C44 0.53(13) . . . . ?
C42 N3 C57 C58 -78.95(14) . . . . ?
C42 N3 C57 C62 97.35(13) . . . . ?
C42 N4 C44 C45 -0.29(14) . . . . ?
C42 N4 C69 C70 100.61(14) . . . . ?
C42 N4 C69 C74 -82.49(15) . . . . ?
C42 C46 C47 O3 5.7(2) . . . . ?
C42 C46 C47 O4 -172.46(12) . . . . ?
C44 N4 C42 N3 0.59(12) . . . . ?
C44 N4 C42 C46 -178.84(12) . . . . ?
C44 N4 C69 C70 -88.97(14) . . . . ?
C44 N4 C69 C74 87.93(14) . . . . ?
C45 N3 C42 N4 -0.69(12) . . . . ?
C45 N3 C42 C46 178.82(10) . . . . ?
C45 N3 C57 C58 95.52(14) . . . . ?
C45 N3 C57 C62 -88.18(14) . . . . ?
C47 O4 C48 C49 -101.57(13) . . . . ?
C47 O4 C48 C53 82.69(14) . . . . ?
C48 O4 C47 O3 -0.95(18) . . . . ?
C48 O4 C47 C46 177.45(11) . . . . ?
C48 C49 C50 C51 -0.92(18) . . . . ?
C49 C48 C53 C52 1.52(18) . . . . ?
C49 C48 C53 C56 -178.62(12) . . . . ?
C49 C50 C51 C52 1.31(18) . . . . ?
C49 C50 C51 C55 -178.18(12) . . . . ?
C50 C51 C52 C53 -0.27(19) . . . . ?
C51 C52 C53 C48 -1.11(19) . . . . ?
C51 C52 C53 C56 179.04(13) . . . . ?
C53 C48 C49 C50 -0.55(18) . . . . ?
C53 C48 C49 C54 -179.58(12) . . . . ?
C54 C49 C50 C51 178.11(12) . . . . ?
C55 C51 C52 C53 179.22(12) . . . . ?
C57 N3 C42 N4 174.59(9) . . . . ?
C57 N3 C42 C46 -5.90(16) . . . . ?
C57 N3 C45 C44 -174.52(11) . . . . ?
C57 C58 C59 C60 0.19(17) . . . . ?
C57 C58 C63 C64 -127.86(12) . . . . ?
C57 C58 C63 C65 109.37(13) . . . . ?
C57 C62 C66 C67 113.36(15) . . . . ?
C57 C62 C66 C68 -122.09(16) . . . . ?
C58 C57 C62 C61 1.69(17) . . . . ?
C58 C57 C62 C66 -178.65(11) . . . . ?
C58 C59 C60 C61 1.74(19) . . . . ?
C59 C58 C63 C64 53.32(15) . . . . ?
C59 C58 C63 C65 -69.45(14) . . . . ?
C59 C60 C61 C62 -2.00(19) . . . . ?
C60 C61 C62 C57 0.32(18) . . . . ?
C60 C61 C62 C66 -179.35(12) . . . . ?
C61 C62 C66 C67 -66.99(18) . . . . ?
C61 C62 C66 C68 57.56(19) . . . . ?
C62 C57 C58 C59 -1.93(17) . . . . ?
C62 C57 C58 C63 179.20(11) . . . . ?
C63 C58 C59 C60 179.08(11) . . . . ?
C69 N4 C42 N3 171.93(10) . . . . ?
C69 N4 C42 C46 -7.5(2) . . . . ?
C69 N4 C44 C45 -172.33(10) . . . . ?
C69 C70 C71 C72 0.12(18) . . . . ?
C69 C70 C75 C76 -126.04(13) . . . . ?
C69 C70 C75 C77 110.79(13) . . . . ?
C69 C74 C78 C79 -131.13(12) . . . . ?
C69 C74 C78 C80 104.65(13) . . . . ?
C70 C69 C74 C73 -0.85(17) . . . . ?
C70 C69 C74 C78 179.91(11) . . . . ?
C70 C71 C72 C73 -0.3(2) . . . . ?
C71 C70 C75 C76 53.60(16) . . . . ?
C71 C70 C75 C77 -69.57(15) . . . . ?
C71 C72 C73 C74 -0.1(2) . . . . ?
C72 C73 C74 C69 0.67(18) . . . . ?
C72 C73 C74 C78 179.92(12) . . . . ?
C73 C74 C78 C79 49.66(16) . . . . ?
C73 C74 C78 C80 -74.56(15) . . . . ?
C74 C69 C70 C71 0.47(17) . . . . ?
C74 C69 C70 C75 -179.88(11) . . . . ?
C75 C70 C71 C72 -179.54(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
-0.0017 -1.0009 0.0001 0.0192 0.0091 0.0894
0.0017 1.0009 -0.0001 -0.0192 -0.0091 -0.0894
-0.9980 2.0030 0.0025 0.0340 0.0163 -0.1979
-2.0012 0.0018 1.0041 0.1468 -0.0116 -0.0303
2.0012 -0.0018 -1.0041 -0.1468 0.0116 0.0303
-0.0014 0.0005 -0.9989 -0.0018 0.0804 -0.0078
0.0014 -0.0005 0.9989 0.0018 -0.0804 0.0078
1.0013 -0.0012 -0.0026 -0.0725 -0.0344 0.0190
-1.0013 0.0012 0.0026 0.0725 0.0344 -0.0190
2.0046 2.0001 -1.0042 -0.1852 -0.0066 -0.1485
-0.0046 -0.9999 -1.9977 0.0156 0.1699 0.0739
