#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:48:48 +0300 (Tue, 05 May 2020) $
#$Revision: 251582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126270.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_7126270
loop_
_publ_author_name
'Lamb, Katie J.'
'Dowsett, Mark R.'
'North, Michael'
'Parker, Rachel R.'
'Whitwood, Adrian C.'
_publ_section_title
;
 Unprecedented reductive cyclisation of salophen ligands to
 tetrahydroquinoxalines during metal complex formation.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4844
_journal_page_last               4847
_journal_paper_doi               10.1039/d0cc01192d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C28 H34 N2 O2'
_chemical_formula_sum            'C28 H34 N2 O2'
_chemical_formula_weight         430.57
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2865(12)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.29085(17)
_cell_length_b                   20.8151(2)
_cell_length_c                   23.2057(3)
_cell_measurement_reflns_used    10102
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      69.8280
_cell_measurement_theta_min      4.3720
_cell_volume                     7590.55(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -39.00   1.00    6.25    --    0.00 146.00 -55.00   27
  2  ω    -51.00 -22.00   1.00    6.25    --    0.00 125.00 138.00   29
  3  ω      6.00  60.00   1.00    6.25    --    0.00  57.00 -30.00   54
  4  ω      1.00  65.00   1.00   25.00    --   54.00 -99.00  60.00   64
  5  ω     45.00 120.00   1.00   25.00    --   54.00  37.00 -60.00   75
  6  ω     33.00  96.00   1.00   25.00    --   54.00 -99.00-180.00   63
  7  ω     24.00  79.00   1.00   25.00    --   54.00-125.00 150.00   55
  8  ω     17.00  74.00   1.00   25.00    --   54.00 -57.00 -90.00   57
  9  ω     58.00 125.00   1.00   25.00    --  108.00 -37.00-120.00   67
 10  ω     88.00 176.00   1.00   25.00    --  108.00  63.00-150.00   88
 11  ω     78.00 173.00   1.00   25.00    --  108.00  77.00 -90.00   95
 12  ω     38.00 134.00   1.00   25.00    --  108.00 -77.00 150.00   96
 13  ω     80.00 113.00   1.00   25.00    --  108.00-111.00 -90.00   33
 14  ω     78.00 112.00   1.00   25.00    --  108.00  77.00-180.00   34
 15  ω     48.00 136.00   1.00   25.00    --  108.00 -77.00 -30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431064000
_diffrn_orient_matrix_UB_12      -0.0630952000
_diffrn_orient_matrix_UB_13      -0.0108294000
_diffrn_orient_matrix_UB_21      0.0266774000
_diffrn_orient_matrix_UB_22      -0.0127634000
_diffrn_orient_matrix_UB_23      0.0677487000
_diffrn_orient_matrix_UB_31      -0.0839181000
_diffrn_orient_matrix_UB_32      -0.0365114000
_diffrn_orient_matrix_UB_33      -0.0051269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.524
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (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    1.130
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00024(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   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         13536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0504
_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)+(0.0590P)²+4.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10818
_reflns_number_total             13536
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01192d2.cif
_cod_data_source_block           mn1909
_cod_depositor_comments
'Adding full bibliography for 7126266--7126270.cif.'
_cod_original_cell_volume        7590.57(15)
_cod_database_code               7126270
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C28 H34 N2 O2'
_chemical_oxdiff_usercomment     'Katie Lamb KL 4-T Cry'
_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 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.031) H3(0.032) H5(0.03) H7(0.028) H9(0.042) H10(0.054)
 H11(0.062) H12(0.052) H14(0.03) H16(0.03) H18(0.045) H19(0.046) H22A(0.058)
 H22B(0.058) H22C(0.058) H23A(0.051) H23B(0.051) H23C(0.051) H24A(0.06)
 H24B(0.06) H24C(0.06) H26A(0.088) H26B(0.088) H26C(0.088) H27A(0.075)
 H27B(0.075) H27C(0.075) H28A(0.061) H28B(0.061) H28C(0.061) H30(0.038)
 H31(0.04) H33(0.034) H35(0.033) H37(0.047) H38(0.054) H39(0.054) H40(0.047)
 H42(0.034) H44(0.031) H46(0.045) H47(0.049) H50A(0.065) H50B(0.065)
 H50C(0.065) H51A(0.096) H51B(0.096) H51C(0.096) H52A(0.081) H52B(0.081)
 H52C(0.081) H54A(0.064) H54B(0.064) H54C(0.064) H55A(0.063) H55B(0.063)
 H55C(0.063) H56A(0.064) H56B(0.064) H56C(0.064) H3B(0.05) H4A(0.068)
 H58(0.034) H59(0.035) H61(0.029) H63(0.027) H65(0.039) H66(0.045) H67(0.047)
 H68(0.039) H70(0.027) H72(0.027) H74(0.034) H75(0.035) H78A(0.072) H78B(0.072)
 H78C(0.072) H79A(0.064) H79B(0.064) H79C(0.064) H80A(0.071) H80B(0.071)
 H80C(0.071) H82A(0.069) H82B(0.069) H82C(0.069) H83A(0.057) H83B(0.057)
 H83C(0.057) H84A(0.072) H84B(0.072) H84C(0.072)
 Fixed X: H2(0.445905) H3(0.549986) H5(0.461246) H7(0.346619) H9(0.295623)
 H10(0.192143) H11(0.086005) H12(0.080776) H14(0.219931) H16(0.25322)
 H18(0.303971) H19(0.289968) H22A(0.675806) H22B(0.691654) H22C(0.617921)
 H23A(0.602024) H23B(0.682259) H23C(0.666052) H24A(0.511804) H24B(0.588616)
 H24C(0.50969) H26A(0.165982) H26B(0.226804) H26C(0.232759) H27A(0.313761)
 H27B(0.279753) H27C(0.216582) H28A(0.388342) H28B(0.382146) H28C(0.418383)
 H30(1.061158) H31(1.116175) H33(1.100093) H35(1.048133) H37(1.077057)
 H38(1.002881) H39(0.880952) H40(0.835642) H42(0.901521) H44(0.861578)
 H46(0.850586) H47(0.897644) H50A(1.266274) H50B(1.278472) H50C(1.232618)
 H51A(1.117698) H51B(1.209828) H51C(1.194038) H52A(1.121439) H52B(1.08856)
 H52C(1.04253) H54A(0.889762) H54B(0.863173) H54C(0.937546) H55A(0.787819)
 H55B(0.770227) H55C(0.86357) H56A(0.736763) H56B(0.691967) H56C(0.712291)
 H3B(1.009121) H4A(0.935426) H58(0.203193) H59(0.162697) H61(0.298521)
 H63(0.370918) H65(0.325305) H66(0.426063) H67(0.568704) H68(0.609856)
 H70(0.455905) H72(0.464533) H74(0.539217) H75(0.551554) H78A(0.087477)
 H78B(0.121809) H78C(0.16807) H79A(0.178451) H79B(0.124388) H79C(0.09504)
 H80A(0.305261) H80B(0.2534) H80C(0.306781) H82A(0.361691) H82B(0.393475)
 H82C(0.384558) H83A(0.534694) H83B(0.542309) H83C(0.607603) H84A(0.572385)
 H84B(0.505687) H84C(0.478063)
 Fixed Y: H2(0.531408) H3(0.501604) H5(0.32204) H7(0.289706) H9(0.269063)
 H10(0.195759) H11(0.167564) H12(0.214162) H14(0.388588) H16(0.449627)
 H18(0.367083) H19(0.267396) H22A(0.455088) H22B(0.422232) H22C(0.472353)
 H23A(0.295902) H23B(0.31566) H23C(0.346784) H24A(0.391726) H24B(0.344793)
 H24C(0.322702) H26A(0.48525) H26B(0.531449) H26C(0.457005) H27A(0.538455)
 H27B(0.5813) H27C(0.538295) H28A(0.459015) H28B(0.533688) H28C(0.49099)
 H30(0.399473) H31(0.498484) H33(0.555969) H35(0.489783) H37(0.299419)
 H38(0.263948) H39(0.318127) H40(0.407081) H42(0.426152) H44(0.481033)
 H46(0.671758) H47(0.678895) H50A(0.651448) H50B(0.576826) H50C(0.607074)
 H51A(0.607882) H51B(0.580129) H51C(0.654234) H52A(0.698824) H52B(0.653299)
 H52C(0.654386) H54A(0.650873) H54B(0.606265) H54C(0.58576) H55A(0.504113)
 H55B(0.481387) H55C(0.482561) H56A(0.649638) H56B(0.583661) H56C(0.604582)
 H3B(0.355203) H4A(0.555701) H58(0.82769) H59(0.760789) H61(0.866078)
 H63(0.960639) H65(1.134203) H66(1.214876) H67(1.190866) H68(1.086709)
 H70(0.925267) H72(0.812312) H74(0.717582) H75(0.813255) H78A(0.726232)
 H78B(0.684237) H78C(0.682945) H79A(0.841665) H79B(0.781665) H79C(0.824594)
 H80A(0.711822) H80B(0.710404) H80C(0.771365) H82A(0.682182) H82B(0.6452)
 H82C(0.720195) H83A(0.727567) H83B(0.652532) H83C(0.695588) H84A(0.634801)
 H84B(0.593859) H84C(0.630562)
 Fixed Z: H2(0.232916) H3(0.316895) H5(0.299526) H7(0.222908) H9(0.041878)
 H10(-0.004529) H11(0.040521) H12(0.129018) H14(0.202666) H16(0.292388)
 H18(0.453371) H19(0.409715) H22A(0.370632) H22B(0.433399) H22C(0.412714)
 H23A(0.33622) H23B(0.38709) H23C(0.323561) H24A(0.430623) H24B(0.454106)
 H24C(0.403242) H26A(0.419667) H26B(0.464837) H26C(0.47535) H27A(0.340611)
 H27B(0.384878) H27C(0.337891) H28A(0.47931) H28B(0.470428) H28C(0.427187)
 H30(0.098406) H31(0.08321) H33(0.243747) H35(0.30814) H37(0.381622)
 H38(0.447943) H39(0.454559) H40(0.39608) H42(0.234968) H44(0.144758)
 H46(0.134687) H47(0.236845) H50A(0.198344) H50B(0.196689) H50C(0.241713)
 H51A(0.063969) H51B(0.088207) H51C(0.090852) H52A(0.16274) H52B(0.20565)
 H52C(0.137204) H54A(0.044942) H54B(-0.011346) H54C(0.043516) H55A(-0.007041)
 H55B(0.052998) H55C(0.046459) H56A(0.051672) H56B(0.055267) H56C(-0.004392)
 H3B(0.221793) H4A(0.330044) H58(0.225657) H59(0.292206) H61(0.428037)
 H63(0.41372) H65(0.316402) H66(0.329581) H67(0.369203) H68(0.39605)
 H70(0.324346) H72(0.32935) H74(0.484281) H75(0.535293) H78A(0.356378)
 H78B(0.413764) H78C(0.362485) H79A(0.465821) H79B(0.473895) H79C(0.416636)
 H80A(0.438972) H80B(0.487069) H80C(0.480608) H82A(0.352508) H82B(0.303618)
 H82C(0.300514) H83A(0.295575) H83B(0.299662) H83C(0.345171) H84A(0.42757)
 H84B(0.380946) H84C(0.43178)
;
_olex2_date_sample_data_collection 2019-09-12
_olex2_date_sample_submission    2019-08-21
_olex2_exptl_crystal_mounting_method 'oil on 200 micrometre micromount'
_olex2_submission_original_sample_id 'KL 4-T Cry'
_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 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.807
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
C1 C 0.39143(11) 0.44411(9) 0.21489(8) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.44913(12) 0.48901(9) 0.24595(9) 0.0257(4) Uani 1 1 d . . . . .
H2 H 0.445905 0.531408 0.232916 0.031 Uiso 1 1 calc R . . . .
C3 C 0.51177(12) 0.47088(9) 0.29651(9) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.549986 0.501604 0.316895 0.032 Uiso 1 1 calc R . . . .
C4 C 0.51883(11) 0.40795(10) 0.31745(8) 0.0254(4) Uani 1 1 d . . . . .
C5 C 0.45858(12) 0.36428(9) 0.28609(9) 0.0252(4) Uani 1 1 d . . . . .
H5 H 0.461246 0.322040 0.299526 0.030 Uiso 1 1 calc R . . . .
C6 C 0.39473(11) 0.38097(9) 0.23567(8) 0.0233(4) Uani 1 1 d . . . . .
C7 C 0.32756(11) 0.33252(9) 0.20746(8) 0.0236(4) Uani 1 1 d . . . . .
H7 H 0.346619 0.289706 0.222908 0.028 Uiso 1 1 calc R . . . .
C8 C 0.24941(12) 0.28645(9) 0.11290(9) 0.0275(4) Uani 1 1 d . . . . .
C9 C 0.25225(13) 0.25830(11) 0.05935(10) 0.0348(5) Uani 1 1 d . . . . .
H9 H 0.295623 0.269063 0.041878 0.042 Uiso 1 1 calc R . . . .
C10 C 0.19071(15) 0.21417(12) 0.03171(11) 0.0448(6) Uani 1 1 d . . . . .
H10 H 0.192143 0.195759 -0.004529 0.054 Uiso 1 1 calc R . . . .
C11 C 0.12693(16) 0.19766(13) 0.05855(12) 0.0518(7) Uani 1 1 d . . . . .
H11 H 0.086005 0.167564 0.040521 0.062 Uiso 1 1 calc R . . . .
C12 C 0.12394(15) 0.22552(12) 0.11155(11) 0.0434(6) Uani 1 1 d . . . . .
H12 H 0.080776 0.214162 0.129018 0.052 Uiso 1 1 calc R . . . .
C13 C 0.18460(12) 0.27054(10) 0.13954(9) 0.0305(4) Uani 1 1 d . . . . .
C14 C 0.24222(11) 0.34786(9) 0.22167(9) 0.0246(4) Uani 1 1 d . . . . .
H14 H 0.219931 0.388588 0.202666 0.030 Uiso 1 1 calc R . . . .
C15 C 0.25345(11) 0.35291(9) 0.28832(9) 0.0253(4) Uani 1 1 d . . . . .
C16 C 0.26091(11) 0.41295(9) 0.31609(9) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.253220 0.449627 0.292388 0.030 Uiso 1 1 calc R . . . .
C17 C 0.27937(12) 0.42009(10) 0.37776(9) 0.0297(4) Uani 1 1 d . . . . .
C18 C 0.29067(14) 0.36391(11) 0.41196(10) 0.0373(5) Uani 1 1 d . . . . .
H18 H 0.303971 0.367083 0.453371 0.045 Uiso 1 1 calc R . . . .
C19 C 0.28262(14) 0.30398(11) 0.38590(10) 0.0380(5) Uani 1 1 d . . . . .
H19 H 0.289968 0.267396 0.409715 0.046 Uiso 1 1 calc R . . . .
C20 C 0.26352(13) 0.29801(10) 0.32410(10) 0.0309(4) Uani 1 1 d . . . . .
C21 C 0.58810(12) 0.38463(10) 0.37206(9) 0.0297(4) Uani 1 1 d . . . . .
C22 C 0.64900(14) 0.43856(12) 0.39976(10) 0.0389(5) Uani 1 1 d . . . . .
H22A H 0.675806 0.455088 0.370632 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.691654 0.422232 0.433399 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.617921 0.472353 0.412714 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.63940(13) 0.33070(10) 0.35295(10) 0.0338(5) Uani 1 1 d . . . . .
H23A H 0.602024 0.295902 0.336220 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.682259 0.315660 0.387090 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.666052 0.346784 0.323561 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.54551(14) 0.35848(12) 0.41951(10) 0.0403(5) Uani 1 1 d . . . . .
H24A H 0.511804 0.391726 0.430623 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.588616 0.344793 0.454106 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.509690 0.322702 0.403242 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.28777(14) 0.48558(11) 0.40897(10) 0.0353(5) Uani 1 1 d . . . . .
C26 C 0.22219(17) 0.49026(15) 0.44564(13) 0.0590(8) Uani 1 1 d . . . . .
H26A H 0.165982 0.485250 0.419667 0.088 Uiso 1 1 calc GR . . . .
H26B H 0.226804 0.531449 0.464837 0.088 Uiso 1 1 calc GR . . . .
H26C H 0.232759 0.457005 0.475350 0.088 Uiso 1 1 calc GR . . . .
C27 C 0.27309(18) 0.54111(11) 0.36386(11) 0.0503(6) Uani 1 1 d . . . . .
H27A H 0.313761 0.538455 0.340611 0.075 Uiso 1 1 calc GR . . . .
H27B H 0.279753 0.581300 0.384878 0.075 Uiso 1 1 calc GR . . . .
H27C H 0.216582 0.538295 0.337891 0.075 Uiso 1 1 calc GR . . . .
C28 C 0.37753(14) 0.49301(12) 0.45033(10) 0.0410(5) Uani 1 1 d . . . . .
H28A H 0.388342 0.459015 0.479310 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.382146 0.533688 0.470428 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.418383 0.490990 0.427187 0.061 Uiso 1 1 calc GR . . . .
N1 N 0.31211(10) 0.33234(8) 0.14189(7) 0.0263(4) Uani 1 1 d . . . . .
H1 H 0.3622(15) 0.3245(11) 0.1320(10) 0.035(6) Uiso 1 1 d . . . . .
N2 N 0.18269(11) 0.29545(8) 0.19585(8) 0.0291(4) Uani 1 1 d . . . . .
H2A H 0.1355(15) 0.3075(11) 0.1987(10) 0.029(6) Uiso 1 1 d . . . . .
O1 O 0.33243(8) 0.46311(7) 0.16325(6) 0.0288(3) Uani 1 1 d . . . . .
H1A H 0.3098(17) 0.4303(13) 0.1471(12) 0.049(8) Uiso 1 1 d . . . . .
O2 O 0.25711(11) 0.23811(7) 0.30043(8) 0.0397(4) Uani 1 1 d . . . . .
H2B H 0.2300(19) 0.2415(14) 0.2641(14) 0.060(9) Uiso 1 1 d . . . . .
C29 C 1.04725(11) 0.41842(10) 0.18050(9) 0.0277(4) Uani 1 1 d . . . . .
C30 C 1.06895(12) 0.43087(10) 0.12786(10) 0.0314(5) Uani 1 1 d . . . . .
H30 H 1.061158 0.399473 0.098406 0.038 Uiso 1 1 calc R . . . .
C31 C 1.10249(13) 0.49048(10) 0.11900(10) 0.0331(5) Uani 1 1 d . . . . .
H31 H 1.116175 0.498484 0.083210 0.040 Uiso 1 1 calc R . . . .
C32 C 1.11602(12) 0.53831(10) 0.16227(9) 0.0299(4) Uani 1 1 d . . . . .
C33 C 1.09248(12) 0.52450(10) 0.21436(9) 0.0286(4) Uani 1 1 d . . . . .
H33 H 1.100093 0.555969 0.243747 0.034 Uiso 1 1 calc R . . . .
C34 C 1.05792(11) 0.46547(10) 0.22448(9) 0.0272(4) Uani 1 1 d . . . . .
C35 C 1.02374(12) 0.45691(10) 0.27830(9) 0.0278(4) Uani 1 1 d . . . . .
H35 H 1.048133 0.489783 0.308140 0.033 Uiso 1 1 calc R . . . .
C36 C 1.00032(12) 0.37417(10) 0.34793(9) 0.0312(4) Uani 1 1 d . . . . .
C37 C 1.02814(15) 0.32097(11) 0.38419(10) 0.0394(5) Uani 1 1 d . . . . .
H37 H 1.077057 0.299419 0.381622 0.047 Uiso 1 1 calc R . . . .
C38 C 0.98395(16) 0.29967(12) 0.42407(11) 0.0454(6) Uani 1 1 d . . . . .
H38 H 1.002881 0.263948 0.447943 0.054 Uiso 1 1 calc R . . . .
C39 C 0.91117(15) 0.33214(13) 0.42807(10) 0.0449(6) Uani 1 1 d . . . . .
H39 H 0.880952 0.318127 0.454559 0.054 Uiso 1 1 calc R . . . .
C40 C 0.88388(14) 0.38514(12) 0.39269(10) 0.0395(5) Uani 1 1 d . . . . .
H40 H 0.835642 0.407081 0.396080 0.047 Uiso 1 1 calc R . . . .
C41 C 0.92713(13) 0.40653(11) 0.35190(9) 0.0321(5) Uani 1 1 d . . . . .
C42 C 0.92557(12) 0.46302(10) 0.26002(9) 0.0287(4) Uani 1 1 d . . . . .
H42 H 0.901521 0.426152 0.234968 0.034 Uiso 1 1 calc R . . . .
C43 C 0.89736(12) 0.52342(10) 0.22536(9) 0.0287(4) Uani 1 1 d . . . . .
C44 C 0.86867(11) 0.52108(10) 0.16317(9) 0.0262(4) Uani 1 1 d . . . . .
H44 H 0.861578 0.481033 0.144758 0.031 Uiso 1 1 calc R . . . .
C45 C 0.85021(12) 0.57523(10) 0.12744(9) 0.0306(4) Uani 1 1 d . . . . .
C46 C 0.86211(14) 0.63421(11) 0.15709(10) 0.0376(5) Uani 1 1 d . . . . .
H46 H 0.850586 0.671758 0.134687 0.045 Uiso 1 1 calc R . . . .
C47 C 0.89042(14) 0.63876(11) 0.21859(11) 0.0404(5) Uani 1 1 d . . . . .
H47 H 0.897644 0.678895 0.236845 0.049 Uiso 1 1 calc R . . . .
C48 C 0.90803(13) 0.58357(11) 0.25306(10) 0.0344(5) Uani 1 1 d . . . . .
C49 C 1.15555(13) 0.60457(11) 0.15566(10) 0.0345(5) Uani 1 1 d . . . . .
C50 C 1.24121(14) 0.61054(12) 0.20246(11) 0.0436(6) Uani 1 1 d . . . . .
H50A H 1.266274 0.651448 0.198344 0.065 Uiso 1 1 calc GR . . . .
H50B H 1.278472 0.576826 0.196689 0.065 Uiso 1 1 calc GR . . . .
H50C H 1.232618 0.607074 0.241713 0.065 Uiso 1 1 calc GR . . . .
C51 C 1.1707(2) 0.61243(14) 0.09396(12) 0.0638(8) Uani 1 1 d . . . . .
H51A H 1.117698 0.607882 0.063969 0.096 Uiso 1 1 calc GR . . . .
H51B H 1.209828 0.580129 0.088207 0.096 Uiso 1 1 calc GR . . . .
H51C H 1.194038 0.654234 0.090852 0.096 Uiso 1 1 calc GR . . . .
C52 C 1.09654(16) 0.65771(12) 0.16630(14) 0.0538(7) Uani 1 1 d . . . . .
H52A H 1.121439 0.698824 0.162740 0.081 Uiso 1 1 calc GR . . . .
H52B H 1.088560 0.653299 0.205650 0.081 Uiso 1 1 calc GR . . . .
H52C H 1.042530 0.654386 0.137204 0.081 Uiso 1 1 calc GR . . . .
C53 C 0.81965(13) 0.57273(10) 0.05878(9) 0.0312(4) Uani 1 1 d . . . . .
C54 C 0.88349(15) 0.60711(12) 0.03142(11) 0.0428(6) Uani 1 1 d . . . . .
H54A H 0.889762 0.650873 0.044942 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.863173 0.606265 -0.011346 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.937546 0.585760 0.043516 0.064 Uiso 1 1 calc GR . . . .
C55 C 0.80936(16) 0.50381(11) 0.03566(10) 0.0421(5) Uani 1 1 d . . . . .
H55A H 0.787819 0.504113 -0.007041 0.063 Uiso 1 1 calc GR . . . .
H55B H 0.770227 0.481387 0.052998 0.063 Uiso 1 1 calc GR . . . .
H55C H 0.863570 0.482561 0.046459 0.063 Uiso 1 1 calc GR . . . .
C56 C 0.73186(14) 0.60578(12) 0.03840(11) 0.0424(5) Uani 1 1 d . . . . .
H56A H 0.736763 0.649638 0.051672 0.064 Uiso 1 1 calc GR . . . .
H56B H 0.691967 0.583661 0.055267 0.064 Uiso 1 1 calc GR . . . .
H56C H 0.712291 0.604582 -0.004392 0.064 Uiso 1 1 calc GR . . . .
N3 N 1.04410(11) 0.39262(9) 0.30488(8) 0.0317(4) Uani 1 1 d . . . . .
H3A H 1.1024(16) 0.3881(11) 0.3182(11) 0.041(7) Uiso 1 1 d . . . . .
N4 N 0.89746(11) 0.46054(9) 0.31490(8) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.8385(17) 0.4608(12) 0.3063(11) 0.043(7) Uiso 1 1 d . . . . .
O3 O 1.01506(9) 0.35827(7) 0.18789(7) 0.0333(3) Uani 1 1 d . . . . .
H3B H 1.009121 0.355203 0.221793 0.050 Uiso 1 1 calc GR . . . .
O4 O 0.93758(11) 0.59044(8) 0.31385(7) 0.0452(4) Uani 1 1 d . . . . .
H4A H 0.935426 0.555701 0.330044 0.068 Uiso 1 1 calc GR . . . .
C57 C 0.27292(12) 0.88884(9) 0.28654(9) 0.0253(4) Uani 1 1 d . . . . .
C58 C 0.22161(12) 0.83612(10) 0.26639(9) 0.0282(4) Uani 1 1 d . . . . .
H58 H 0.203193 0.827690 0.225657 0.034 Uiso 1 1 calc R . . . .
C59 C 0.19751(12) 0.79581(9) 0.30660(9) 0.0292(4) Uani 1 1 d . . . . .
H59 H 0.162697 0.760789 0.292206 0.035 Uiso 1 1 calc R . . . .
C60 C 0.22399(12) 0.80636(9) 0.36777(9) 0.0277(4) Uani 1 1 d . . . . .
C61 C 0.27857(11) 0.85862(9) 0.38721(9) 0.0244(4) Uani 1 1 d . . . . .
H61 H 0.298521 0.866078 0.428037 0.029 Uiso 1 1 calc R . . . .
C62 C 0.30409(11) 0.89975(9) 0.34805(8) 0.0229(4) Uani 1 1 d . . . . .
C63 C 0.36847(11) 0.95214(9) 0.37176(8) 0.0224(4) Uani 1 1 d . . . . .
H63 H 0.370918 0.960639 0.413720 0.027 Uiso 1 1 calc R . . . .
C64 C 0.40670(12) 1.06142(9) 0.34764(9) 0.0259(4) Uani 1 1 d . . . . .
C65 C 0.38253(14) 1.12443(10) 0.33223(9) 0.0327(5) Uani 1 1 d . . . . .
H65 H 0.325305 1.134203 0.316402 0.039 Uiso 1 1 calc R . . . .
C66 C 0.44279(15) 1.17285(10) 0.34019(10) 0.0376(5) Uani 1 1 d . . . . .
H66 H 0.426063 1.214876 0.329581 0.045 Uiso 1 1 calc R . . . .
C67 C 0.52804(15) 1.15851(10) 0.36399(10) 0.0388(5) Uani 1 1 d . . . . .
H67 H 0.568704 1.190866 0.369203 0.047 Uiso 1 1 calc R . . . .
C68 C 0.55257(14) 1.09612(10) 0.37997(10) 0.0326(5) Uani 1 1 d . . . . .
H68 H 0.609856 1.086709 0.396050 0.039 Uiso 1 1 calc R . . . .
C69 C 0.49241(12) 1.04709(9) 0.37226(9) 0.0259(4) Uani 1 1 d . . . . .
C70 C 0.45778(11) 0.93178(9) 0.36650(8) 0.0221(4) Uani 1 1 d . . . . .
H70 H 0.455905 0.925267 0.324346 0.027 Uiso 1 1 calc R . . . .
C71 C 0.48687(11) 0.87070(9) 0.40085(8) 0.0212(4) Uani 1 1 d . . . . .
C72 C 0.48154(11) 0.81227(9) 0.37088(8) 0.0227(4) Uani 1 1 d . . . . .
H72 H 0.464533 0.812312 0.329350 0.027 Uiso 1 1 calc R . . . .
C73 C 0.50069(11) 0.75356(9) 0.40059(9) 0.0244(4) Uani 1 1 d . . . . .
C74 C 0.52646(12) 0.75574(10) 0.46295(9) 0.0280(4) Uani 1 1 d . . . . .
H74 H 0.539217 0.717582 0.484281 0.034 Uiso 1 1 calc R . . . .
C75 C 0.53348(12) 0.81328(10) 0.49379(9) 0.0292(4) Uani 1 1 d . . . . .
H75 H 0.551554 0.813255 0.535293 0.035 Uiso 1 1 calc R . . . .
C76 C 0.51377(12) 0.87106(9) 0.46332(9) 0.0256(4) Uani 1 1 d . . . . .
C77 C 0.19492(13) 0.76527(10) 0.41368(10) 0.0331(5) Uani 1 1 d . . . . .
C78 C 0.13770(17) 0.70943(12) 0.38377(12) 0.0478(6) Uani 1 1 d . . . . .
H78A H 0.087477 0.726232 0.356378 0.072 Uiso 1 1 calc GR . . . .
H78B H 0.121809 0.684237 0.413764 0.072 Uiso 1 1 calc GR . . . .
H78C H 0.168070 0.682945 0.362485 0.072 Uiso 1 1 calc GR . . . .
C79 C 0.14341(15) 0.80720(12) 0.44546(11) 0.0424(6) Uani 1 1 d . . . . .
H79A H 0.178451 0.841665 0.465821 0.064 Uiso 1 1 calc GR . . . .
H79B H 0.124388 0.781665 0.473895 0.064 Uiso 1 1 calc GR . . . .
H79C H 0.095040 0.824594 0.416636 0.064 Uiso 1 1 calc GR . . . .
C80 C 0.27233(15) 0.73708(13) 0.45935(11) 0.0475(6) Uani 1 1 d . . . . .
H80A H 0.305261 0.711822 0.438972 0.071 Uiso 1 1 calc GR . . . .
H80B H 0.253400 0.710404 0.487069 0.071 Uiso 1 1 calc GR . . . .
H80C H 0.306781 0.771365 0.480608 0.071 Uiso 1 1 calc GR . . . .
C81 C 0.49125(13) 0.69068(9) 0.36469(9) 0.0286(4) Uani 1 1 d . . . . .
C82 C 0.39914(15) 0.68393(12) 0.32679(12) 0.0460(6) Uani 1 1 d . . . . .
H82A H 0.361691 0.682182 0.352508 0.069 Uiso 1 1 calc GR . . . .
H82B H 0.393475 0.645200 0.303618 0.069 Uiso 1 1 calc GR . . . .
H82C H 0.384558 0.720195 0.300514 0.069 Uiso 1 1 calc GR . . . .
C83 C 0.54941(15) 0.69169(11) 0.32230(10) 0.0379(5) Uani 1 1 d . . . . .
H83A H 0.534694 0.727567 0.295575 0.057 Uiso 1 1 calc GR . . . .
H83B H 0.542309 0.652532 0.299662 0.057 Uiso 1 1 calc GR . . . .
H83C H 0.607603 0.695588 0.345171 0.057 Uiso 1 1 calc GR . . . .
C84 C 0.51394(19) 0.63206(11) 0.40496(11) 0.0480(6) Uani 1 1 d . . . . .
H84A H 0.572385 0.634801 0.427570 0.072 Uiso 1 1 calc GR . . . .
H84B H 0.505687 0.593859 0.380946 0.072 Uiso 1 1 calc GR . . . .
H84C H 0.478063 0.630562 0.431780 0.072 Uiso 1 1 calc GR . . . .
N5 N 0.34495(11) 1.01150(8) 0.33668(7) 0.0254(3) Uani 1 1 d . . . . .
H5A H 0.2959(15) 1.0241(11) 0.3381(10) 0.028(6) Uiso 1 1 d . . . . .
N6 N 0.51784(10) 0.98414(7) 0.39123(7) 0.0248(3) Uani 1 1 d . . . . .
H6 H 0.5691(16) 0.9758(11) 0.3864(10) 0.036(6) Uiso 1 1 d . . . . .
O5 O 0.29163(9) 0.92913(7) 0.24473(6) 0.0288(3) Uani 1 1 d . . . . .
H5B H 0.3119(16) 0.9622(13) 0.2636(12) 0.046(8) Uiso 1 1 d . . . . .
O6 O 0.52011(9) 0.92667(7) 0.49568(6) 0.0316(3) Uani 1 1 d . . . . .
H6A H 0.5210(17) 0.9577(13) 0.4714(12) 0.048(8) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0 1 0.0279
0 0 -1 0.0165
0 -1 0 0.0653
0 1 0 0.0264
-1 0 0 0.0897
-2 -2 1 0.1022
1 0 2 0.0183
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
C2 C1 C6 119.75(17) . . ?
O1 C1 C2 118.66(17) . . ?
O1 C1 C6 121.59(17) . . ?
C1 C2 C3 120.20(18) . . ?
C2 C3 C4 121.70(18) . . ?
C3 C4 C5 116.72(17) . . ?
C3 C4 C21 124.10(18) . . ?
C5 C4 C21 119.18(17) . . ?
C6 C5 C4 122.99(18) . . ?
C1 C6 C7 121.54(17) . . ?
C5 C6 C1 118.59(17) . . ?
C5 C6 C7 119.72(17) . . ?
C6 C7 C14 111.15(15) . . ?
N1 C7 C6 110.92(15) . . ?
N1 C7 C14 107.60(15) . . ?
C9 C8 C13 120.30(19) . . ?
C9 C8 N1 121.03(18) . . ?
C13 C8 N1 118.66(18) . . ?
C8 C9 C10 120.3(2) . . ?
C9 C10 C11 119.5(2) . . ?
C12 C11 C10 120.3(2) . . ?
C11 C12 C13 120.9(2) . . ?
C8 C13 N2 121.70(18) . . ?
C12 C13 C8 118.7(2) . . ?
C12 C13 N2 119.49(18) . . ?
C15 C14 C7 111.08(15) . . ?
N2 C14 C7 106.99(15) . . ?
N2 C14 C15 110.82(15) . . ?
C16 C15 C14 120.43(17) . . ?
C20 C15 C14 120.98(18) . . ?
C20 C15 C16 118.39(18) . . ?
C17 C16 C15 122.65(18) . . ?
C16 C17 C18 117.08(19) . . ?
C16 C17 C25 123.33(18) . . ?
C18 C17 C25 119.59(19) . . ?
C19 C18 C17 121.7(2) . . ?
C18 C19 C20 120.22(19) . . ?
C19 C20 C15 119.9(2) . . ?
O2 C20 C15 121.82(19) . . ?
O2 C20 C19 118.21(19) . . ?
C4 C21 C24 109.18(16) . . ?
C22 C21 C4 111.72(17) . . ?
C22 C21 C23 108.51(17) . . ?
C22 C21 C24 108.86(18) . . ?
C23 C21 C4 109.30(16) . . ?
C23 C21 C24 109.23(18) . . ?
C17 C25 C26 109.27(18) . . ?
C17 C25 C27 111.66(18) . . ?
C26 C25 C27 108.9(2) . . ?
C28 C25 C17 109.73(18) . . ?
C28 C25 C26 109.60(19) . . ?
C28 C25 C27 107.63(19) . . ?
C8 N1 C7 113.15(15) . . ?
C13 N2 C14 118.27(16) . . ?
C30 C29 C34 120.27(19) . . ?
C30 C29 O3 118.17(18) . . ?
O3 C29 C34 121.56(18) . . ?
C29 C30 C31 119.9(2) . . ?
C32 C31 C30 121.68(19) . . ?
C31 C32 C33 116.89(19) . . ?
C31 C32 C49 123.91(18) . . ?
C33 C32 C49 119.19(19) . . ?
C32 C33 C34 122.92(19) . . ?
C29 C34 C33 118.26(18) . . ?
C29 C34 C35 121.52(18) . . ?
C33 C34 C35 119.80(18) . . ?
C34 C35 C42 110.13(16) . . ?
N3 C35 C34 111.26(16) . . ?
N3 C35 C42 106.95(16) . . ?
C37 C36 C41 119.50(19) . . ?
C37 C36 N3 119.66(19) . . ?
C41 C36 N3 120.74(19) . . ?
C38 C37 C36 120.9(2) . . ?
C37 C38 C39 119.4(2) . . ?
C40 C39 C38 119.8(2) . . ?
C39 C40 C41 121.3(2) . . ?
C36 C41 C40 119.0(2) . . ?
C36 C41 N4 120.25(18) . . ?
C40 C41 N4 120.74(19) . . ?
C43 C42 C35 111.39(16) . . ?
N4 C42 C35 107.23(16) . . ?
N4 C42 C43 112.02(16) . . ?
C44 C43 C42 119.84(18) . . ?
C44 C43 C48 118.31(19) . . ?
C48 C43 C42 121.44(18) . . ?
C45 C44 C43 123.47(19) . . ?
C44 C45 C46 116.16(19) . . ?
C44 C45 C53 123.51(19) . . ?
C46 C45 C53 120.32(19) . . ?
C47 C46 C45 122.3(2) . . ?
C46 C47 C48 120.1(2) . . ?
C47 C48 C43 119.7(2) . . ?
O4 C48 C43 122.3(2) . . ?
O4 C48 C47 118.0(2) . . ?
C50 C49 C32 109.11(17) . . ?
C51 C49 C32 111.32(19) . . ?
C51 C49 C50 108.4(2) . . ?
C51 C49 C52 109.8(2) . . ?
C52 C49 C32 109.47(17) . . ?
C52 C49 C50 108.8(2) . . ?
C45 C53 C56 108.81(17) . . ?
C54 C53 C45 110.10(17) . . ?
C54 C53 C56 109.89(18) . . ?
C55 C53 C45 111.80(17) . . ?
C55 C53 C54 108.50(18) . . ?
C55 C53 C56 107.71(19) . . ?
C36 N3 C35 116.04(16) . . ?
C41 N4 C42 114.79(17) . . ?
C58 C57 C62 119.79(18) . . ?
O5 C57 C58 118.12(17) . . ?
O5 C57 C62 122.09(17) . . ?
C57 C58 C59 120.36(19) . . ?
C58 C59 C60 121.73(19) . . ?
C59 C60 C61 116.84(18) . . ?
C59 C60 C77 123.51(18) . . ?
C61 C60 C77 119.63(18) . . ?
C62 C61 C60 122.77(18) . . ?
C57 C62 C63 121.17(17) . . ?
C61 C62 C57 118.40(17) . . ?
C61 C62 C63 120.31(17) . . ?
C62 C63 C70 110.44(14) . . ?
N5 C63 C62 110.44(15) . . ?
N5 C63 C70 107.35(14) . . ?
C65 C64 C69 119.52(18) . . ?
C65 C64 N5 120.33(18) . . ?
C69 C64 N5 120.12(17) . . ?
C66 C65 C64 120.7(2) . . ?
C65 C66 C67 119.8(2) . . ?
C68 C67 C66 119.9(2) . . ?
C67 C68 C69 120.7(2) . . ?
C64 C69 N6 120.46(17) . . ?
C68 C69 C64 119.37(18) . . ?
C68 C69 N6 120.13(18) . . ?
C71 C70 C63 111.05(14) . . ?
N6 C70 C63 107.88(14) . . ?
N6 C70 C71 109.46(15) . . ?
C72 C71 C70 120.18(16) . . ?
C72 C71 C76 118.90(17) . . ?
C76 C71 C70 120.76(16) . . ?
C71 C72 C73 122.77(17) . . ?
C72 C73 C81 119.99(17) . . ?
C74 C73 C72 116.72(17) . . ?
C74 C73 C81 123.28(17) . . ?
C75 C74 C73 121.65(18) . . ?
C74 C75 C76 120.63(18) . . ?
C75 C76 C71 119.32(18) . . ?
O6 C76 C71 122.05(17) . . ?
O6 C76 C75 118.62(17) . . ?
C60 C77 C78 111.68(18) . . ?
C79 C77 C60 109.01(17) . . ?
C79 C77 C78 107.76(18) . . ?
C79 C77 C80 109.9(2) . . ?
C80 C77 C60 110.17(17) . . ?
C80 C77 C78 108.25(19) . . ?
C82 C81 C73 109.38(16) . . ?
C82 C81 C83 108.06(19) . . ?
C83 C81 C73 110.19(16) . . ?
C84 C81 C73 112.10(18) . . ?
C84 C81 C82 108.75(19) . . ?
C84 C81 C83 108.26(18) . . ?
C64 N5 C63 116.44(15) . . ?
C69 N6 C70 117.06(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
C1 C2 1.385(3) . ?
C1 C6 1.396(3) . ?
C1 O1 1.382(2) . ?
C2 C3 1.389(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.394(3) . ?
C4 C21 1.536(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.505(3) . ?
C7 C14 1.544(2) . ?
C7 N1 1.475(2) . ?
C8 C9 1.386(3) . ?
C8 C13 1.397(3) . ?
C8 N1 1.430(2) . ?
C9 C10 1.386(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.372(3) . ?
C12 C13 1.392(3) . ?
C13 N2 1.414(3) . ?
C14 C15 1.512(3) . ?
C14 N2 1.478(2) . ?
C15 C16 1.397(3) . ?
C15 C20 1.397(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.398(3) . ?
C17 C25 1.533(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.391(3) . ?
C20 O2 1.355(3) . ?
C21 C22 1.524(3) . ?
C21 C23 1.533(3) . ?
C21 C24 1.547(3) . ?
C25 C26 1.534(3) . ?
C25 C27 1.535(3) . ?
C25 C28 1.531(3) . ?
C29 C30 1.383(3) . ?
C29 C34 1.392(3) . ?
C29 O3 1.385(2) . ?
C30 C31 1.393(3) . ?
C31 C32 1.390(3) . ?
C32 C33 1.391(3) . ?
C32 C49 1.547(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.506(3) . ?
C35 C42 1.548(3) . ?
C35 N3 1.474(3) . ?
C36 C37 1.392(3) . ?
C36 C41 1.393(3) . ?
C36 N3 1.425(3) . ?
C37 C38 1.387(3) . ?
C38 C39 1.389(4) . ?
C39 C40 1.377(3) . ?
C40 C41 1.394(3) . ?
C41 N4 1.420(3) . ?
C42 C43 1.498(3) . ?
C42 N4 1.464(2) . ?
C43 C44 1.396(3) . ?
C43 C48 1.397(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.395(3) . ?
C45 C53 1.540(3) . ?
C46 C47 1.383(3) . ?
C47 C48 1.386(3) . ?
C48 O4 1.373(3) . ?
C49 C50 1.531(3) . ?
C49 C51 1.524(3) . ?
C49 C52 1.528(3) . ?
C53 C54 1.531(3) . ?
C53 C55 1.525(3) . ?
C53 C56 1.545(3) . ?
C57 C58 1.384(3) . ?
C57 C62 1.402(3) . ?
C57 O5 1.376(2) . ?
C58 C59 1.386(3) . ?
C59 C60 1.388(3) . ?
C60 C61 1.402(3) . ?
C60 C77 1.535(3) . ?
C61 C62 1.389(3) . ?
C62 C63 1.512(3) . ?
C63 C70 1.551(2) . ?
C63 N5 1.474(2) . ?
C64 C65 1.389(3) . ?
C64 C69 1.394(3) . ?
C64 N5 1.422(2) . ?
C65 C66 1.385(3) . ?
C66 C67 1.385(3) . ?
C67 C68 1.380(3) . ?
C68 C69 1.393(3) . ?
C69 N6 1.409(2) . ?
C70 C71 1.509(2) . ?
C70 N6 1.476(2) . ?
C71 C72 1.392(3) . ?
C71 C76 1.400(3) . ?
C72 C73 1.397(3) . ?
C73 C74 1.397(3) . ?
C73 C81 1.537(3) . ?
C74 C75 1.384(3) . ?
C75 C76 1.389(3) . ?
C76 O6 1.369(2) . ?
C77 C78 1.536(3) . ?
C77 C79 1.529(3) . ?
C77 C80 1.534(3) . ?
C81 C82 1.533(3) . ?
C81 C83 1.535(3) . ?
C81 C84 1.522(3) . ?
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
-0.0000 0.0000 1.0000 -0.0108 0.0677 -0.0051
0.0000 -0.0000 -1.0000 0.0108 -0.0677 0.0051
-0.0000 -1.0000 -0.0000 0.0631 0.0128 0.0365
0.0000 1.0000 0.0000 -0.0631 -0.0128 -0.0365
-1.0000 0.0000 0.0000 -0.0431 -0.0267 0.0839
-2.0000 -1.9999 0.9999 0.0291 0.0399 0.2357
0.9999 -0.0000 2.0000 0.0214 0.1622 -0.0942
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 261.0 37.8 ?
2 -0.017 0.246 0.761 10.7 0.4 ?
3 -0.017 0.254 0.261 10.7 0.4 ?
4 0.000 0.500 0.500 261.0 37.8 ?
5 0.017 0.746 0.739 10.7 0.4 ?
6 0.017 0.754 0.239 10.7 0.4 ?
