#------------------------------------------------------------------------------
#$Date: 2025-10-29 04:04:59 +0200 (Wed, 29 Oct 2025) $
#$Revision: 303086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/40/7064094.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_7064094
loop_
_publ_author_name
'Campos-Dominguez, Emmanuel'
'Ruiz-Mendoza, Francisco J. Ruiz-Mendoza Javier'
'Rendón-Nava, David'
'Flores- Jarillo, Mariana'
'Alvarez-Hernandez, Alejandro'
'Mendoza-Espinosa, Daniel'
_publ_section_title
;
 Preparation and applications of metal complexes supported by fluorene-and
 anthrone-functionalized (bis)mesoionic 1,2,3triazol-5-ylidenes
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03832D
_journal_year                    2025
_chemical_formula_moiety         '2(I), C40 H42 N6 O, C2 H3 N, 0.25[H2O]'
_chemical_formula_sum            'C42 H47 I2 N7 O2'
_chemical_formula_weight         935.66
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-27 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.161(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7032(5)
_cell_length_b                   11.9742(3)
_cell_length_c                   20.5670(6)
_cell_measurement_reflns_used    51296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0000
_cell_measurement_theta_min      3.3590
_cell_volume                     4350.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   13.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -37.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   37.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -99.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   24.00   50.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   51.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega  -38.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -99.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega  -86.00   22.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -77.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
 10 omega  -62.00   40.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -57.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega  -16.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235 -109.0000  171.0000 74

#__ type_ start__ end____ width___ exp.time_
 12 omega  -13.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   37.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega  -57.00   -5.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  109.0000  -92.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 16 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega  -17.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   57.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 18 omega  -29.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   19.0000  -90.0000 121

#__ type_ start__ end____ width___ exp.time_
 19 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
 20 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 21 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000   60.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0099299000
_diffrn_orient_matrix_UB_12      0.0391271000
_diffrn_orient_matrix_UB_13      -0.0274231000
_diffrn_orient_matrix_UB_21      0.0045664000
_diffrn_orient_matrix_UB_22      -0.0418517000
_diffrn_orient_matrix_UB_23      -0.0227238000
_diffrn_orient_matrix_UB_31      -0.0386278000
_diffrn_orient_matrix_UB_32      -0.0149961000
_diffrn_orient_matrix_UB_33      -0.0081117000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            172172
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.072
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+6.0809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6412
_reflns_number_total             7653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03832d2.cif
_cod_data_source_block           dme-201
_cod_database_code               7064094
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C12 H26 N6 I2'
_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 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C30(H30), C22(H22), C20(H20), C11(H11), C7(H7), C14(H14), C33(H33),
 C35(H35), C12(H12), C8(H8), C10(H10), C13(H13), C9(H9)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C40(H40A,H40B,H40C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C38(H38A,
 H38B,H38C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.29225(2) 0.56348(3) 0.33717(2) 0.06602(11) Uani 1 1 d . . . . .
I2 I 0.44383(2) 0.21321(3) 0.52001(2) 0.07603(12) Uani 1 1 d . . . . .
N1 N 0.60828(13) 0.5386(2) 0.81358(12) 0.0334(5) Uani 1 1 d . . . . .
N3 N 0.61343(14) 0.6460(2) 0.73567(12) 0.0354(6) Uani 1 1 d . . . . .
N6 N 0.28371(14) 0.7486(2) 0.47977(14) 0.0408(6) Uani 1 1 d . . . . .
N2 N 0.64645(14) 0.6244(2) 0.80154(12) 0.0389(6) Uani 1 1 d . . . . .
N4 N 0.18826(14) 0.6761(2) 0.49234(13) 0.0410(6) Uani 1 1 d . . . . .
N5 N 0.20990(15) 0.7636(3) 0.46553(15) 0.0477(7) Uani 1 1 d . . . . .
C15 C 0.50921(15) 0.5793(3) 0.63062(14) 0.0317(6) Uani 1 1 d . . . . .
H15A H 0.5091 0.5059 0.6107 0.038 Uiso 1 1 calc R U . . .
H15B H 0.5328 0.6307 0.6073 0.038 Uiso 1 1 calc R U . . .
C1 C 0.42598(15) 0.6167(2) 0.61755(14) 0.0299(6) Uani 1 1 d . . . . .
C16 C 0.55541(15) 0.5753(2) 0.70499(14) 0.0309(6) Uani 1 1 d . . . . .
C29 C 0.30859(16) 0.6522(3) 0.51430(14) 0.0335(6) Uani 1 1 d . . . . .
C2 C 0.38645(15) 0.5330(3) 0.64996(14) 0.0349(7) Uani 1 1 d . . . . .
C17 C 0.55253(16) 0.5057(3) 0.75666(14) 0.0336(6) Uani 1 1 d . . . . .
H17 H 0.5187 0.4473 0.7532 0.040 Uiso 1 1 calc R U . . .
C28 C 0.38851(15) 0.6131(3) 0.53741(14) 0.0325(6) Uani 1 1 d . . . . .
H28A H 0.4175 0.6596 0.5166 0.039 Uiso 1 1 calc R U . . .
H28B H 0.3901 0.5372 0.5216 0.039 Uiso 1 1 calc R U . . .
C18 C 0.62782(17) 0.4990(3) 0.88372(14) 0.0351(6) Uani 1 1 d . . . . .
C19 C 0.58127(17) 0.5309(3) 0.92080(16) 0.0389(7) Uani 1 1 d . . . . .
C30 C 0.24569(16) 0.6055(3) 0.52227(16) 0.0388(7) Uani 1 1 d . . . . .
H30 H 0.2429 0.5383 0.5440 0.047 Uiso 1 1 calc R U . . .
C6 C 0.42323(17) 0.7357(3) 0.64233(15) 0.0375(7) Uani 1 1 d . . . . .
C23 C 0.69386(19) 0.4386(3) 0.91123(16) 0.0419(7) Uani 1 1 d . . . . .
C31 C 0.10919(18) 0.6661(3) 0.48710(19) 0.0472(8) Uani 1 1 d . . . . .
C3 C 0.34921(18) 0.5636(3) 0.69564(16) 0.0481(9) Uani 1 1 d . . . . .
C22 C 0.7154(2) 0.4144(3) 0.98124(17) 0.0487(8) Uani 1 1 d . . . . .
H22 H 0.7597 0.3742 1.0016 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6730(2) 0.4482(3) 1.02119(17) 0.0477(8) Uani 1 1 d . . . . .
C20 C 0.60532(19) 0.5032(3) 0.99010(16) 0.0450(8) Uani 1 1 d . . . . .
H20 H 0.5751 0.5222 1.0164 0.054 Uiso 1 1 calc R U . . .
O1 O 0.3173(2) 0.7047(4) 0.75965(18) 0.1049(13) Uani 1 1 d . . . . .
C27 C 0.6463(2) 0.7328(3) 0.70431(18) 0.0530(9) Uani 1 1 d . . . . .
H27A H 0.6901 0.7637 0.7384 0.080 Uiso 1 1 calc R U . . .
H27B H 0.6097 0.7908 0.6864 0.080 Uiso 1 1 calc R U . . .
H27C H 0.6608 0.7011 0.6676 0.080 Uiso 1 1 calc R U . . .
C11 C 0.3862(2) 0.4207(3) 0.63209(18) 0.0489(8) Uani 1 1 d . . . . .
H11 H 0.4114 0.3984 0.6021 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5082(2) 0.5929(3) 0.88793(19) 0.0532(9) Uani 1 1 d . . . . .
H24A H 0.5169 0.6540 0.8613 0.080 Uiso 1 1 calc R U . . .
H24B H 0.4897 0.6211 0.9231 0.080 Uiso 1 1 calc R U . . .
H24C H 0.4714 0.5431 0.8585 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3866(2) 0.7641(3) 0.68948(17) 0.0515(9) Uani 1 1 d . . . . .
C40 C 0.3249(2) 0.8298(4) 0.4521(2) 0.0603(10) Uani 1 1 d . . . . .
H40A H 0.2919 0.8583 0.4090 0.090 Uiso 1 1 calc R U . . .
H40B H 0.3677 0.7940 0.4450 0.090 Uiso 1 1 calc R U . . .
H40C H 0.3421 0.8902 0.4841 0.090 Uiso 1 1 calc R U . . .
C26 C 0.7415(2) 0.4000(4) 0.86902(19) 0.0599(10) Uani 1 1 d . . . . .
H26A H 0.7213 0.3315 0.8461 0.090 Uiso 1 1 calc R U . . .
H26B H 0.7925 0.3881 0.8986 0.090 Uiso 1 1 calc R U . . .
H26C H 0.7410 0.4559 0.8354 0.090 Uiso 1 1 calc R U . . .
C36 C 0.0594(2) 0.6224(3) 0.4267(2) 0.0578(10) Uani 1 1 d . . . . .
C7 C 0.4563(2) 0.8211(3) 0.6166(2) 0.0552(9) Uani 1 1 d . . . . .
H7 H 0.4818 0.8046 0.5859 0.066 Uiso 1 1 calc R U . . .
C32 C 0.0885(2) 0.6988(3) 0.5431(2) 0.0569(9) Uani 1 1 d . . . . .
C4 C 0.3487(2) 0.6794(4) 0.71848(18) 0.0597(11) Uani 1 1 d . . . . .
C25 C 0.7001(3) 0.4252(4) 1.09778(19) 0.0714(12) Uani 1 1 d . . . . .
H25A H 0.6747 0.3605 1.1070 0.107 Uiso 1 1 calc R U . . .
H25B H 0.6891 0.4884 1.1216 0.107 Uiso 1 1 calc R U . . .
H25C H 0.7537 0.4121 1.1133 0.107 Uiso 1 1 calc R U . . .
C14 C 0.3116(2) 0.4816(5) 0.7214(2) 0.0753(14) Uani 1 1 d . . . . .
H14 H 0.2864 0.5024 0.7517 0.090 Uiso 1 1 calc R U . . .
C33 C 0.0121(2) 0.6901(4) 0.5364(3) 0.0701(12) Uani 1 1 d . . . . .
H33 H -0.0041 0.7126 0.5725 0.084 Uiso 1 1 calc R U . . .
C34 C -0.0402(2) 0.6486(4) 0.4767(3) 0.0727(14) Uani 1 1 d . . . . .
C35 C -0.0160(2) 0.6150(4) 0.4240(3) 0.0706(12) Uani 1 1 d . . . . .
H35 H -0.0513 0.5859 0.3845 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3489(3) 0.3420(4) 0.6583(2) 0.0727(13) Uani 1 1 d . . . . .
H12 H 0.3490 0.2675 0.6456 0.087 Uiso 1 1 calc R U . . .
C8 C 0.4517(3) 0.9309(4) 0.6363(3) 0.0837(16) Uani 1 1 d . . . . .
H8 H 0.4732 0.9874 0.6179 0.100 Uiso 1 1 calc R U . . .
C10 C 0.3839(3) 0.8753(5) 0.7087(3) 0.0810(15) Uani 1 1 d . . . . .
H10 H 0.3595 0.8932 0.7401 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3116(3) 0.3729(5) 0.7029(3) 0.0877(17) Uani 1 1 d . . . . .
H13 H 0.2865 0.3197 0.7203 0.105 Uiso 1 1 calc R U . . .
C37 C 0.1450(3) 0.7434(5) 0.6077(2) 0.0836(14) Uani 1 1 d . . . . .
H37A H 0.1748 0.6829 0.6334 0.125 Uiso 1 1 calc R U . . .
H37B H 0.1188 0.7796 0.6349 0.125 Uiso 1 1 calc R U . . .
H37C H 0.1775 0.7961 0.5961 0.125 Uiso 1 1 calc R U . . .
C9 C 0.4157(4) 0.9572(5) 0.6828(3) 0.099(2) Uani 1 1 d . . . . .
H9 H 0.4134 1.0309 0.6963 0.118 Uiso 1 1 calc R U . . .
C39 C 0.0842(3) 0.5862(5) 0.3679(3) 0.0898(16) Uani 1 1 d . . . . .
H39A H 0.1060 0.6486 0.3518 0.135 Uiso 1 1 calc R U . . .
H39B H 0.0413 0.5589 0.3312 0.135 Uiso 1 1 calc R U . . .
H39C H 0.1212 0.5279 0.3828 0.135 Uiso 1 1 calc R U . . .
C41 C 0.5623(5) 0.2003(6) 0.7660(4) 0.107(2) Uani 1 1 d . . . . .
N7 N 0.5247(5) 0.2312(6) 0.7933(4) 0.149(3) Uani 1 1 d . . . . .
C38 C -0.1227(3) 0.6397(5) 0.4710(4) 0.114(2) Uani 1 1 d . . . . .
H38A H -0.1275 0.5930 0.5073 0.171 Uiso 1 1 calc R U . . .
H38B H -0.1509 0.6078 0.4273 0.171 Uiso 1 1 calc R U . . .
H38C H -0.1421 0.7127 0.4749 0.171 Uiso 1 1 calc R U . . .
C42 C 0.6099(5) 0.1596(7) 0.7269(4) 0.140(3) Uani 1 1 d . . . . .
H42A H 0.5786 0.1251 0.6851 0.211 Uiso 1 1 calc R U . . .
H42B H 0.6454 0.1059 0.7540 0.211 Uiso 1 1 calc R U . . .
H42C H 0.6368 0.2211 0.7160 0.211 Uiso 1 1 calc R U . . .
O2 O 0.2675(2) 0.3727(3) 0.4621(3) 0.1007(12) Uani 1 1 d G . . . .
H2A H 0.2727 0.4104 0.4289 0.151 Uiso 1 1 d G U . . .
H2B H 0.3045 0.3273 0.4728 0.151 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 N1 C17 112.1(2) . . ?
N2 N1 C18 117.8(2) . . ?
C17 N1 C18 129.9(3) . . ?
N2 N3 C16 112.9(2) . . ?
N2 N3 C27 118.0(2) . . ?
C16 N3 C27 128.8(3) . . ?
N5 N6 C29 112.7(3) . . ?
N5 N6 C40 117.7(3) . . ?
C29 N6 C40 129.4(3) . . ?
N3 N2 N1 104.2(2) . . ?
N5 N4 C30 112.6(3) . . ?
N5 N4 C31 118.9(3) . . ?
C30 N4 C31 128.5(3) . . ?
N4 N5 N6 104.0(2) . . ?
H15A C15 H15B 107.7 . . ?
C1 C15 H15A 108.9 . . ?
C1 C15 H15B 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C16 C15 C1 113.4(2) . . ?
C15 C1 C28 104.5(2) . . ?
C2 C1 C15 109.7(2) . . ?
C2 C1 C28 109.2(2) . . ?
C6 C1 C15 110.7(2) . . ?
C6 C1 C2 113.3(2) . . ?
C6 C1 C28 109.0(2) . . ?
N3 C16 C15 124.2(3) . . ?
N3 C16 C17 104.4(2) . . ?
C17 C16 C15 131.4(3) . . ?
N6 C29 C28 124.9(3) . . ?
N6 C29 C30 104.6(3) . . ?
C30 C29 C28 130.5(3) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 C11 118.2(3) . . ?
C11 C2 C1 118.7(3) . . ?
N1 C17 C16 106.4(3) . . ?
N1 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C1 C28 H28A 109.1 . . ?
C1 C28 H28B 109.1 . . ?
C29 C28 C1 112.5(2) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C19 C18 N1 117.4(3) . . ?
C23 C18 N1 118.6(3) . . ?
C23 C18 C19 123.9(3) . . ?
C18 C19 C20 116.7(3) . . ?
C18 C19 C24 122.0(3) . . ?
C20 C19 C24 121.3(3) . . ?
N4 C30 C29 106.1(3) . . ?
N4 C30 H30 126.9 . . ?
C29 C30 H30 126.9 . . ?
C5 C6 C1 122.5(3) . . ?
C7 C6 C1 119.7(3) . . ?
C7 C6 C5 117.8(3) . . ?
C18 C23 C22 116.7(3) . . ?
C18 C23 C26 122.9(3) . . ?
C22 C23 C26 120.5(3) . . ?
C36 C31 N4 117.8(3) . . ?
C32 C31 N4 118.0(3) . . ?
C32 C31 C36 124.2(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 C14 119.6(4) . . ?
C14 C3 C4 118.8(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C25 120.4(3) . . ?
C20 C21 C25 120.7(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C11 H11 119.5 . . ?
C12 C11 C2 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C5 C4 121.6(3) . . ?
C10 C5 C6 119.9(4) . . ?
C10 C5 C4 118.4(4) . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C36 C35 115.6(4) . . ?
C31 C36 C39 122.6(4) . . ?
C35 C36 C39 121.8(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C31 C32 C33 117.0(4) . . ?
C31 C32 C37 122.0(4) . . ?
C33 C32 C37 121.0(4) . . ?
C3 C4 C5 117.9(3) . . ?
O1 C4 C3 121.0(4) . . ?
O1 C4 C5 121.2(4) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C14 H14 119.4 . . ?
C13 C14 C3 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C38 119.9(5) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 C38 120.9(5) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 C36 122.9(4) . . ?
C34 C35 H35 118.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.5(5) . . ?
C9 C10 H10 119.2 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.3 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C41 C42 177.6(10) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H2A O2 H2B 104.5 . . ?
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 N2 1.321(4) . ?
N1 C17 1.346(4) . ?
N1 C18 1.447(4) . ?
N3 N2 1.317(3) . ?
N3 C16 1.357(4) . ?
N3 C27 1.462(4) . ?
N6 N5 1.326(4) . ?
N6 C29 1.354(4) . ?
N6 C40 1.467(4) . ?
N4 N5 1.309(4) . ?
N4 C30 1.347(4) . ?
N4 C31 1.452(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C1 1.556(4) . ?
C15 C16 1.490(4) . ?
C1 C2 1.523(4) . ?
C1 C28 1.566(4) . ?
C1 C6 1.520(4) . ?
C16 C17 1.365(4) . ?
C29 C28 1.488(4) . ?
C29 C30 1.361(4) . ?
C2 C3 1.390(4) . ?
C2 C11 1.394(5) . ?
C17 H17 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C18 C19 1.386(4) . ?
C18 C23 1.382(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.507(5) . ?
C30 H30 0.9300 . ?
C6 C5 1.401(5) . ?
C6 C7 1.386(5) . ?
C23 C22 1.393(4) . ?
C23 C26 1.506(5) . ?
C31 C36 1.388(5) . ?
C31 C32 1.385(5) . ?
C3 C4 1.465(6) . ?
C3 C14 1.408(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(5) . ?
C21 C20 1.384(5) . ?
C21 C25 1.513(5) . ?
C20 H20 0.9300 . ?
O1 C4 1.217(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C5 C4 1.471(6) . ?
C5 C10 1.395(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C36 C35 1.395(6) . ?
C36 C39 1.495(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(6) . ?
C32 C33 1.395(6) . ?
C32 C37 1.498(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.356(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(7) . ?
C34 C35 1.367(7) . ?
C34 C38 1.513(6) . ?
C35 H35 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.373(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.345(9) . ?
C13 H13 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C9 H9 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 N7 1.098(10) . ?
C41 C42 1.464(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8497 . ?
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 C18 C19 C20 -172.8(3) . . . . ?
N1 C18 C19 C24 6.9(5) . . . . ?
N1 C18 C23 C22 172.1(3) . . . . ?
N1 C18 C23 C26 -7.8(5) . . . . ?
N3 C16 C17 N1 -0.4(3) . . . . ?
N6 C29 C28 C1 110.7(3) . . . . ?
N6 C29 C30 N4 0.0(3) . . . . ?
N2 N1 C17 C16 0.0(3) . . . . ?
N2 N1 C18 C19 101.0(3) . . . . ?
N2 N1 C18 C23 -74.7(4) . . . . ?
N2 N3 C16 C15 -178.8(3) . . . . ?
N2 N3 C16 C17 0.6(3) . . . . ?
N4 C31 C36 C35 -179.7(3) . . . . ?
N4 C31 C36 C39 -0.2(6) . . . . ?
N4 C31 C32 C33 179.0(3) . . . . ?
N4 C31 C32 C37 -0.1(6) . . . . ?
N5 N6 C29 C28 -179.8(3) . . . . ?
N5 N6 C29 C30 -0.5(4) . . . . ?
N5 N4 C30 C29 0.5(4) . . . . ?
N5 N4 C31 C36 83.3(4) . . . . ?
N5 N4 C31 C32 -97.8(4) . . . . ?
C15 C1 C2 C3 126.6(3) . . . . ?
C15 C1 C2 C11 -54.8(3) . . . . ?
C15 C1 C28 C29 -177.1(2) . . . . ?
C15 C1 C6 C5 -124.7(3) . . . . ?
C15 C1 C6 C7 56.9(3) . . . . ?
C15 C16 C17 N1 179.0(3) . . . . ?
C1 C15 C16 N3 -111.6(3) . . . . ?
C1 C15 C16 C17 69.1(4) . . . . ?
C1 C2 C3 C4 -3.0(5) . . . . ?
C1 C2 C3 C14 177.6(3) . . . . ?
C1 C2 C11 C12 -177.8(3) . . . . ?
C1 C6 C5 C4 0.4(5) . . . . ?
C1 C6 C5 C10 -178.0(3) . . . . ?
C1 C6 C7 C8 177.3(3) . . . . ?
C16 N3 N2 N1 -0.6(3) . . . . ?
C16 C15 C1 C2 -62.2(3) . . . . ?
C16 C15 C1 C28 -179.1(2) . . . . ?
C16 C15 C1 C6 63.6(3) . . . . ?
C29 N6 N5 N4 0.8(4) . . . . ?
C2 C1 C28 C29 65.6(3) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
C2 C3 C4 O1 -178.4(4) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C2 C3 C14 C13 0.6(6) . . . . ?
C2 C11 C12 C13 -0.4(6) . . . . ?
C17 N1 N2 N3 0.3(3) . . . . ?
C17 N1 C18 C19 -74.4(4) . . . . ?
C17 N1 C18 C23 109.9(4) . . . . ?
C28 C1 C2 C3 -119.4(3) . . . . ?
C28 C1 C2 C11 59.3(3) . . . . ?
C28 C1 C6 C5 120.8(3) . . . . ?
C28 C1 C6 C7 -57.5(4) . . . . ?
C28 C29 C30 N4 179.2(3) . . . . ?
C18 N1 N2 N3 -175.8(2) . . . . ?
C18 N1 C17 C16 175.6(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C18 C23 C22 C21 0.3(5) . . . . ?
C19 C18 C23 C22 -3.3(5) . . . . ?
C19 C18 C23 C26 176.8(3) . . . . ?
C30 N4 N5 N6 -0.8(4) . . . . ?
C30 N4 C31 C36 -96.9(4) . . . . ?
C30 N4 C31 C32 82.0(5) . . . . ?
C30 C29 C28 C1 -68.4(4) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
C6 C1 C2 C11 -179.0(3) . . . . ?
C6 C1 C28 C29 -58.7(3) . . . . ?
C6 C5 C4 C3 -0.9(5) . . . . ?
C6 C5 C4 O1 179.7(4) . . . . ?
C6 C5 C10 C9 0.1(6) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C23 C18 C19 C20 2.6(5) . . . . ?
C23 C18 C19 C24 -177.6(3) . . . . ?
C23 C22 C21 C20 3.1(6) . . . . ?
C23 C22 C21 C25 -177.0(4) . . . . ?
C31 N4 N5 N6 179.1(3) . . . . ?
C31 N4 C30 C29 -179.3(3) . . . . ?
C31 C36 C35 C34 0.2(6) . . . . ?
C31 C32 C33 C34 1.2(6) . . . . ?
C3 C2 C11 C12 1.0(5) . . . . ?
C3 C14 C13 C12 0.0(7) . . . . ?
C22 C21 C20 C19 -3.8(5) . . . . ?
C27 N3 N2 N1 -175.5(3) . . . . ?
C27 N3 C16 C15 -4.6(5) . . . . ?
C27 N3 C16 C17 174.8(3) . . . . ?
C11 C2 C3 C4 178.3(3) . . . . ?
C11 C2 C3 C14 -1.0(5) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C24 C19 C20 C21 -178.7(3) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C5 C10 C9 C8 0.1(8) . . . . ?
C40 N6 N5 N4 175.8(3) . . . . ?
C40 N6 C29 C28 6.0(5) . . . . ?
C40 N6 C29 C30 -174.8(4) . . . . ?
C26 C23 C22 C21 -179.8(4) . . . . ?
C36 C31 C32 C33 -2.2(6) . . . . ?
C36 C31 C32 C37 178.7(4) . . . . ?
C7 C6 C5 C4 178.8(3) . . . . ?
C7 C6 C5 C10 0.4(5) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C32 C31 C36 C35 1.5(6) . . . . ?
C32 C31 C36 C39 -178.9(4) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C38 179.8(4) . . . . ?
C4 C3 C14 C13 -178.8(4) . . . . ?
C4 C5 C10 C9 -178.3(4) . . . . ?
C25 C21 C20 C19 176.3(4) . . . . ?
C14 C3 C4 O1 1.0(6) . . . . ?
C14 C3 C4 C5 -178.4(3) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C10 C5 C4 C3 177.5(3) . . . . ?
C10 C5 C4 O1 -1.9(6) . . . . ?
C37 C32 C33 C34 -179.8(4) . . . . ?
C39 C36 C35 C34 -179.3(5) . . . . ?
C38 C34 C35 C36 179.5(4) . . . . ?
