#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:15:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301787 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561844.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_1561844
loop_
_publ_author_name
'Pinter, Piermaria'
'Schuesslbauer, Christoph'
'Watt, Fabian A.'
'Dickmann, Nicole'
'Herbst-Irmer, Regine'
'Morgenstern, Bernd'
'Gruenwald, Annette'
'Ullrich, Tobias'
'Zimmer, Michael'
'Hohloch, Stephan'
'Guldi, Dirk M.'
'Munz, Dominik'
_publ_section_title
;
 Bright Luminescent Lithium and Magnesium Carbene Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00846C
_journal_year                    2021
_chemical_formula_moiety         'I, C32 H40 N7, 6(C3 H3)'
_chemical_formula_sum            'C50 H58 I N7'
_chemical_formula_weight         883.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.980(2)
_cell_angle_beta                 96.942(2)
_cell_angle_gamma                105.305(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5612(6)
_cell_length_b                   15.8193(9)
_cell_length_c                   15.8498(8)
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.20
_cell_volume                     2254.1(2)
_computing_cell_refinement       'Bruker Apex3 suite, 2020'
_computing_data_collection       'Bruker Apex3 suite, 2020'
_computing_data_reduction        'Bruker Apex3 suite, 2020'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54094
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.467
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.9066.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8291
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0536
_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)+(0.0348P)²+1.6272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5776
_reflns_number_total             8291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00846c2.cif
_cod_data_source_block           sh_sh_15_0m
_cod_database_code               1561844
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C200-C201
 1.49 with sigma of 0.01
 C201-C202
 1.49 with sigma of 0.01
 C100-C101
 1.49 with sigma of 0.01
 C101-C102
 1.49 with sigma of 0.01
 C102-C103
 1.49 with sigma of 0.01
 C103-C104
 1.49 with sigma of 0.01
 C104-C105
 1.49 with sigma of 0.01
 C105-C100
 1.49 with sigma of 0.01
 C300-C301
 1.49 with sigma of 0.01
 C301-C302
 1.49 with sigma of 0.01
 C302-C303
 1.49 with sigma of 0.01
 C303-C304
 1.49 with sigma of 0.01
 C304-C305
 1.49 with sigma of 0.01
 C305-C300
 1.49 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C1(H1), C2(H2), C21(H21), C23(H23), C401(H401),
 C402(H402), C400(H400), C105(H105), C104(H104), C100(H100), C101(H101),
 C103(H103), C102(H102), C201(H201), C200(H200), C202(H202), C302(H302),
 C301(H301), C303(H303), C304(H304), C300(H300), C305(H305)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.79653(3) 0.60474(2) 0.71275(2) 0.03308(11) Uani 1 1 d . . . . .
N10 N 0.4158(3) 0.3835(2) 0.7094(2) 0.0164(7) Uani 1 1 d . . . . .
N4 N 0.6388(3) 0.4725(2) 0.9928(2) 0.0183(7) Uani 1 1 d . . . . .
N6 N 0.7064(3) 0.5681(2) 1.0304(2) 0.0167(7) Uani 1 1 d . . . . .
N3 N 0.1978(3) 0.4711(2) 0.5483(2) 0.0221(8) Uani 1 1 d . . . . .
N2 N 0.5923(3) 0.4470(2) 0.9006(2) 0.0155(7) Uani 1 1 d . . . . .
N5 N 0.2629(3) 0.5618(2) 0.5632(2) 0.0192(7) Uani 1 1 d . . . . .
N1 N 0.2973(3) 0.4409(2) 0.5696(2) 0.0168(7) Uani 1 1 d . . . . .
C13 C 0.3306(4) 0.3197(3) 0.6200(2) 0.0167(8) Uani 1 1 d . . . . .
C14 C 0.3028(4) 0.2181(3) 0.5955(2) 0.0161(8) Uani 1 1 d . . . . .
C20 C 0.3791(3) 0.2196(3) 0.6782(2) 0.0161(8) Uani 1 1 d . . . . .
C15 C 0.2172(4) 0.1443(3) 0.5082(3) 0.0188(9) Uani 1 1 d . . . . .
H15 H 0.2015 0.0772 0.4931 0.023 Uiso 1 1 calc R . . . .
C18 C 0.2678(4) 0.3404(3) 0.5522(2) 0.0164(8) Uani 1 1 d . . . . .
C19 C 0.4434(4) 0.3217(3) 0.7434(2) 0.0160(8) Uani 1 1 d . . . . .
C16 C 0.1542(4) 0.1673(3) 0.4422(3) 0.0191(9) Uani 1 1 d . . . . .
C3 C 0.3994(4) 0.5894(3) 0.5925(3) 0.0201(9) Uani 1 1 d . . . . .
C17 C 0.1814(4) 0.2663(3) 0.4655(2) 0.0193(9) Uani 1 1 d . . . . .
H17 H 0.1400 0.2834 0.4211 0.023 Uiso 1 1 calc R . . . .
C1 C 0.4218(4) 0.5106(3) 0.5976(3) 0.0222(9) Uani 1 1 d . . . . .
H1 H 0.5071 0.5054 0.6168 0.027 Uiso 1 1 calc R . . . .
C2 C 0.6298(4) 0.5244(3) 0.8813(3) 0.0199(9) Uani 1 1 d . . . . .
H2 H 0.6087 0.5235 0.8209 0.024 Uiso 1 1 calc R . . . .
C24 C 0.5229(4) 0.3454(3) 0.8332(2) 0.0169(8) Uani 1 1 d . . . . .
C21 C 0.3980(4) 0.1471(3) 0.7017(3) 0.0198(9) Uani 1 1 d . . . . .
H21 H 0.3546 0.0797 0.6566 0.024 Uiso 1 1 calc R . . . .
C10 C 0.8292(4) 0.7328(3) 1.1614(3) 0.0270(10) Uani 1 1 d . . . . .
H10A H 0.9000 0.7689 1.2229 0.032 Uiso 1 1 calc R . . . .
H10B H 0.7499 0.7541 1.1717 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7042(4) 0.6039(3) 0.9660(3) 0.0205(9) Uani 1 1 d . . . . .
C12 C 0.7869(4) 0.6228(3) 1.1305(2) 0.0219(9) Uani 1 1 d . . . . .
H12A H 0.8686 0.6041 1.1372 0.026 Uiso 1 1 calc R . . . .
H12B H 0.7323 0.6062 1.1717 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5385(4) 0.2723(3) 0.8550(3) 0.0192(9) Uani 1 1 d . . . . .
H23 H 0.5917 0.2904 0.9165 0.023 Uiso 1 1 calc R . . . .
C22 C 0.4786(4) 0.1716(3) 0.7895(3) 0.0196(9) Uani 1 1 d . . . . .
C5 C 0.4916(4) 0.6873(3) 0.6091(3) 0.0284(10) Uani 1 1 d . . . . .
H5A H 0.5742 0.6805 0.5877 0.034 Uiso 1 1 calc R . . . .
H5B H 0.5196 0.7339 0.6781 0.034 Uiso 1 1 calc R . . . .
C25 C 0.0631(4) 0.0859(3) 0.3440(3) 0.0256(10) Uani 1 1 d . . . . .
C8 C 0.8843(4) 0.7589(3) 1.0872(3) 0.0298(10) Uani 1 1 d . . . . .
H8A H 0.9152 0.8312 1.1113 0.036 Uiso 1 1 calc R . . . .
H8B H 0.9635 0.7375 1.0766 0.036 Uiso 1 1 calc R . . . .
C29 C 0.5038(4) 0.0944(3) 0.8177(3) 0.0266(10) Uani 1 1 d . . . . .
C9 C 0.2796(4) 0.7227(3) 0.5741(3) 0.0327(11) Uani 1 1 d . . . . .
H9A H 0.2921 0.7599 0.6438 0.039 Uiso 1 1 calc R . . . .
H9B H 0.2369 0.7546 0.5425 0.039 Uiso 1 1 calc R . . . .
C11 C 0.1861(4) 0.6171(3) 0.5387(3) 0.0324(10) Uani 1 1 d . . . . .
H11A H 0.1091 0.6167 0.5687 0.039 Uiso 1 1 calc R . . . .
H11B H 0.1489 0.5858 0.4685 0.039 Uiso 1 1 calc R . . . .
C6 C 0.7758(4) 0.7092(3) 0.9935(3) 0.0317(11) Uani 1 1 d . . . . .
H6A H 0.7092 0.7438 0.9998 0.038 Uiso 1 1 calc R . . . .
H6B H 0.8184 0.7141 0.9426 0.038 Uiso 1 1 calc R . . . .
C401 C 0.8952(4) 0.4268(4) 0.9234(3) 0.0411(12) Uani 1 1 d . . . . .
H401 H 0.8231 0.3760 0.8705 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4176(4) 0.7267(3) 0.5536(3) 0.0345(11) Uani 1 1 d . . . . .
H7A H 0.4052 0.6869 0.4843 0.041 Uiso 1 1 calc R . . . .
H7B H 0.4729 0.7957 0.5719 0.041 Uiso 1 1 calc R . . . .
C402 C 0.9322(4) 0.4146(3) 1.0029(3) 0.0402(12) Uani 1 1 d . . . . .
H402 H 0.8850 0.3557 1.0051 0.048 Uiso 1 1 calc R . . . .
C400 C 0.9620(5) 0.5121(4) 0.9204(3) 0.0402(12) Uani 1 1 d . . . . .
H400 H 0.9358 0.5208 0.8659 0.048 Uiso 1 1 calc R . . . .
C31 C 0.4606(5) -0.0070(3) 0.7306(3) 0.0421(12) Uani 1 1 d . . . . .
H31A H 0.3621 -0.0312 0.7036 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.4846 -0.0533 0.7503 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.5074 -0.0015 0.6824 0.063 Uiso 1 1 calc GR . . . .
C26 C -0.0386(5) 0.0050(3) 0.3560(3) 0.0498(14) Uani 1 1 d . . . . .
H26A H 0.0109 -0.0238 0.3867 0.075 Uiso 1 1 calc GR . . . .
H26B H -0.0965 -0.0464 0.2931 0.075 Uiso 1 1 calc GR . . . .
H26C H -0.0951 0.0335 0.3959 0.075 Uiso 1 1 calc GR . . . .
C28 C -0.0184(5) 0.1246(3) 0.2921(3) 0.0502(14) Uani 1 1 d . . . . .
H28A H -0.0732 0.1555 0.3320 0.075 Uiso 1 1 calc GR . . . .
H28B H -0.0784 0.0698 0.2315 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.0437 0.1734 0.2792 0.075 Uiso 1 1 calc GR . . . .
C105 C 0.4379(5) 0.7934(4) 0.8547(3) 0.0533(15) Uani 1 1 d D . . . .
H105 H 0.5127 0.8519 0.8733 0.064 Uiso 1 1 calc R . . . .
C104 C 0.3080(6) 0.7962(4) 0.8432(3) 0.0546(14) Uani 1 1 d D . . . .
H104 H 0.2932 0.8560 0.8539 0.066 Uiso 1 1 calc R . . . .
C100 C 0.4619(6) 0.7078(4) 0.8400(3) 0.0578(15) Uani 1 1 d D . . . .
H100 H 0.5523 0.7074 0.8475 0.069 Uiso 1 1 calc R . . . .
C101 C 0.3545(7) 0.6223(4) 0.8143(4) 0.0652(18) Uani 1 1 d D . . . .
H101 H 0.3706 0.5633 0.8053 0.078 Uiso 1 1 calc R . . . .
C27 C 0.1524(5) 0.0416(4) 0.2839(3) 0.0647(17) Uani 1 1 d . . . . .
H27A H 0.2192 0.0933 0.2774 0.097 Uiso 1 1 calc GR . . . .
H27B H 0.0958 -0.0094 0.2205 0.097 Uiso 1 1 calc GR . . . .
H27C H 0.1998 0.0122 0.3151 0.097 Uiso 1 1 calc GR . . . .
C103 C 0.1998(5) 0.7110(4) 0.8158(4) 0.0630(17) Uani 1 1 d D . . . .
H103 H 0.1095 0.7116 0.8064 0.076 Uiso 1 1 calc R . . . .
C30 C 0.4209(6) 0.0866(3) 0.8889(3) 0.0536(15) Uani 1 1 d . . . . .
H30A H 0.4471 0.1513 0.9445 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.4389 0.0394 0.9097 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.3239 0.0639 0.8580 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.6547(5) 0.1255(3) 0.8641(4) 0.0576(15) Uani 1 1 d . . . . .
H32A H 0.7081 0.1375 0.8211 0.086 Uiso 1 1 calc GR . . . .
H32B H 0.6713 0.0730 0.8764 0.086 Uiso 1 1 calc GR . . . .
H32C H 0.6814 0.1860 0.9246 0.086 Uiso 1 1 calc GR . . . .
C102 C 0.2228(6) 0.6237(4) 0.8018(4) 0.074(2) Uani 1 1 d D . . . .
H102 H 0.1481 0.5653 0.7837 0.089 Uiso 1 1 calc R . . . .
C201 C 1.0094(10) 0.9079(5) 0.9517(5) 0.082(2) Uani 1 1 d D . . . .
H201 H 1.0157 0.8444 0.9189 0.098 Uiso 1 1 calc R . . . .
C200 C 0.8855(8) 0.9228(6) 0.9460(5) 0.082(2) Uani 1 1 d D . . . .
H200 H 0.8051 0.8680 0.9072 0.098 Uiso 1 1 calc R . . . .
C202 C 1.1242(7) 0.9913(8) 1.0084(6) 0.088(2) Uani 1 1 d D . . . .
H202 H 1.2114 0.9848 1.0137 0.106 Uiso 1 1 calc R . . . .
C302 C 0.2452(7) 0.6950(6) 0.3353(4) 0.0699(19) Uani 1 1 d D . . . .
H302 H 0.3049 0.6599 0.3145 0.084 Uiso 1 1 calc R . . . .
C301 C 0.2935(6) 0.7955(6) 0.3717(5) 0.078(2) Uani 1 1 d D . . . .
H301 H 0.3839 0.8291 0.3742 0.094 Uiso 1 1 calc R . . . .
C303 C 0.1150(8) 0.6434(5) 0.3275(4) 0.0760(19) Uani 1 1 d D . . . .
H303 H 0.0841 0.5736 0.3012 0.091 Uiso 1 1 calc R . . . .
C304 C 0.0305(6) 0.6943(7) 0.3583(4) 0.088(3) Uani 1 1 d D . . . .
H304 H -0.0610 0.6591 0.3522 0.105 Uiso 1 1 calc R . . . .
C300 C 0.2075(9) 0.8472(5) 0.4049(5) 0.093(2) Uani 1 1 d D . . . .
H300 H 0.2392 0.9171 0.4320 0.111 Uiso 1 1 calc R . . . .
C305 C 0.0741(8) 0.7955(7) 0.3980(5) 0.092(3) Uani 1 1 d D . . . .
H305 H 0.0141 0.8298 0.4206 0.110 Uiso 1 1 calc R . . . .
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'
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
C19 N10 C13 103.1(3) . . ?
N6 N4 N2 103.2(3) . . ?
N4 N6 C4 113.5(3) . . ?
N4 N6 C12 120.2(3) . . ?
C4 N6 C12 126.0(3) . . ?
N5 N3 N1 103.3(3) . . ?
N4 N2 C2 112.4(3) . . ?
N4 N2 C24 120.1(3) . . ?
C2 N2 C24 127.2(3) . . ?
N3 N5 C3 113.3(3) . . ?
N3 N5 C11 119.4(3) . . ?
C3 N5 C11 126.9(3) . . ?
N3 N1 C18 120.0(3) . . ?
N3 N1 C1 112.7(3) . . ?
C1 N1 C18 127.0(3) . . ?
N10 C13 C14 114.1(3) . . ?
N10 C13 C18 129.2(3) . . ?
C18 C13 C14 116.7(3) . . ?
C13 C14 C20 104.2(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 C20 134.6(3) . . ?
C19 C20 C14 104.4(3) . . ?
C21 C20 C14 134.3(3) . . ?
C21 C20 C19 121.2(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C13 C18 N1 119.7(3) . . ?
C17 C18 N1 118.4(3) . . ?
C17 C18 C13 121.8(3) . . ?
N10 C19 C20 114.2(3) . . ?
N10 C19 C24 129.0(3) . . ?
C24 C19 C20 116.8(3) . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C25 121.0(3) . . ?
C17 C16 C25 120.6(3) . . ?
N5 C3 C1 105.0(3) . . ?
N5 C3 C5 121.7(3) . . ?
C1 C3 C5 133.2(4) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N1 C1 C3 105.7(3) . . ?
N1 C1 H1 127.1 . . ?
C3 C1 H1 127.1 . . ?
N2 C2 H2 127.0 . . ?
N2 C2 C4 106.0(3) . . ?
C4 C2 H2 127.0 . . ?
C19 C24 N2 119.1(3) . . ?
C23 C24 N2 120.2(3) . . ?
C23 C24 C19 120.7(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
H10A C10 H10B 107.9 . . ?
C12 C10 H10A 109.2 . . ?
C12 C10 H10B 109.2 . . ?
C12 C10 C8 111.9(3) . . ?
C8 C10 H10A 109.2 . . ?
C8 C10 H10B 109.2 . . ?
N6 C4 C2 104.9(3) . . ?
N6 C4 C6 121.9(3) . . ?
C2 C4 C6 133.2(3) . . ?
N6 C12 C10 109.3(3) . . ?
N6 C12 H12A 109.8 . . ?
N6 C12 H12B 109.8 . . ?
C10 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C24 C23 H23 118.8 . . ?
C24 C23 C22 122.4(3) . . ?
C22 C23 H23 118.8 . . ?
C21 C22 C23 117.5(3) . . ?
C21 C22 C29 123.0(3) . . ?
C23 C22 C29 119.5(3) . . ?
C3 C5 H5A 109.8 . . ?
C3 C5 H5B 109.8 . . ?
C3 C5 C7 109.3(3) . . ?
H5A C5 H5B 108.3 . . ?
C7 C5 H5A 109.8 . . ?
C7 C5 H5B 109.8 . . ?
C26 C25 C16 110.0(3) . . ?
C28 C25 C16 112.2(3) . . ?
C28 C25 C26 107.3(4) . . ?
C28 C25 C27 109.5(4) . . ?
C27 C25 C16 108.6(3) . . ?
C27 C25 C26 109.1(4) . . ?
C10 C8 H8A 109.5 . . ?
C10 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C6 C8 C10 110.7(3) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C22 C29 C31 111.6(3) . . ?
C22 C29 C30 108.5(3) . . ?
C30 C29 C31 108.9(4) . . ?
C32 C29 C22 109.9(3) . . ?
C32 C29 C31 108.3(4) . . ?
C32 C29 C30 109.7(4) . . ?
H9A C9 H9B 108.0 . . ?
C11 C9 H9A 109.3 . . ?
C11 C9 H9B 109.3 . . ?
C11 C9 C7 111.6(3) . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
N5 C11 C9 109.3(3) . . ?
N5 C11 H11A 109.8 . . ?
N5 C11 H11B 109.8 . . ?
C9 C11 H11A 109.8 . . ?
C9 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C4 C6 C8 111.4(3) . . ?
C4 C6 H6A 109.3 . . ?
C4 C6 H6B 109.3 . . ?
C8 C6 H6A 109.3 . . ?
C8 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C402 C401 H401 120.0 . . ?
C400 C401 H401 120.0 . . ?
C400 C401 C402 120.1(4) . . ?
C5 C7 C9 110.5(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C401 C402 H402 119.9 . . ?
C401 C402 C400 120.1(4) . 2_767 ?
C400 C402 H402 119.9 2_767 . ?
C401 C400 C402 119.8(4) . 2_767 ?
C401 C400 H400 120.1 . . ?
C402 C400 H400 120.1 2_767 . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C104 C105 H105 119.3 . . ?
C100 C105 H105 119.3 . . ?
C100 C105 C104 121.5(5) . . ?
C105 C104 H104 120.5 . . ?
C105 C104 C103 119.1(5) . . ?
C103 C104 H104 120.5 . . ?
C105 C100 H100 120.0 . . ?
C105 C100 C101 120.0(5) . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.4 . . ?
C100 C101 C102 119.2(5) . . ?
C102 C101 H101 120.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C104 C103 H103 120.0 . . ?
C104 C103 C102 120.1(5) . . ?
C102 C103 H103 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C101 C102 C103 120.1(5) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C200 C201 H201 121.8 . . ?
C200 C201 C202 116.4(6) . . ?
C202 C201 H201 121.8 . . ?
C201 C200 H200 118.9 . . ?
C202 C200 C201 122.3(6) 2_777 . ?
C202 C200 H200 118.9 2_777 . ?
C201 C202 H202 119.3 . . ?
C200 C202 C201 121.3(6) 2_777 . ?
C200 C202 H202 119.3 2_777 . ?
C301 C302 H302 118.6 . . ?
C303 C302 H302 118.6 . . ?
C303 C302 C301 122.8(6) . . ?
C302 C301 H301 120.7 . . ?
C302 C301 C300 118.6(6) . . ?
C300 C301 H301 120.7 . . ?
C302 C303 H303 120.8 . . ?
C304 C303 C302 118.3(6) . . ?
C304 C303 H303 120.8 . . ?
C303 C304 H304 119.2 . . ?
C303 C304 C305 121.6(6) . . ?
C305 C304 H304 119.2 . . ?
C301 C300 H300 120.4 . . ?
C301 C300 C305 119.3(6) . . ?
C305 C300 H300 120.4 . . ?
C304 C305 C300 119.3(6) . . ?
C304 C305 H305 120.3 . . ?
C300 C305 H305 120.3 . . ?
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
N10 C13 1.373(4) . ?
N10 C19 1.368(4) . ?
N4 N6 1.322(4) . ?
N4 N2 1.335(4) . ?
N6 C4 1.354(4) . ?
N6 C12 1.469(4) . ?
N3 N5 1.324(4) . ?
N3 N1 1.324(4) . ?
N2 C2 1.351(4) . ?
N2 C24 1.434(4) . ?
N5 C3 1.351(5) . ?
N5 C11 1.466(5) . ?
N1 C18 1.437(4) . ?
N1 C1 1.355(4) . ?
C13 C14 1.427(5) . ?
C13 C18 1.390(5) . ?
C14 C20 1.441(5) . ?
C14 C15 1.387(5) . ?
C20 C19 1.426(5) . ?
C20 C21 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C18 C17 1.385(5) . ?
C19 C24 1.409(5) . ?
C16 C17 1.393(5) . ?
C16 C25 1.536(5) . ?
C3 C1 1.361(5) . ?
C3 C5 1.492(5) . ?
C17 H17 0.9500 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C4 1.361(5) . ?
C24 C23 1.377(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.520(5) . ?
C10 C8 1.524(5) . ?
C4 C6 1.484(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.407(5) . ?
C22 C29 1.531(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.519(6) . ?
C25 C26 1.533(5) . ?
C25 C28 1.520(6) . ?
C25 C27 1.521(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C6 1.517(5) . ?
C29 C31 1.533(5) . ?
C29 C30 1.533(6) . ?
C29 C32 1.527(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C11 1.521(5) . ?
C9 C7 1.522(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C401 H401 0.9500 . ?
C401 C402 1.376(6) . ?
C401 C400 1.370(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C402 H402 0.9500 . ?
C402 C400 1.383(6) 2_767 ?
C400 C402 1.383(6) 2_767 ?
C400 H400 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C105 H105 0.9500 . ?
C105 C104 1.377(6) . ?
C105 C100 1.374(6) . ?
C104 H104 0.9500 . ?
C104 C103 1.380(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.384(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.389(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C103 H103 0.9500 . ?
C103 C102 1.398(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C102 H102 0.9500 . ?
C201 H201 0.9500 . ?
C201 C200 1.388(7) . ?
C201 C202 1.395(7) . ?
C200 H200 0.9500 . ?
C200 C202 1.294(8) 2_777 ?
C202 C200 1.294(8) 2_777 ?
C202 H202 0.9500 . ?
C302 H302 0.9500 . ?
C302 C301 1.369(7) . ?
C302 C303 1.363(6) . ?
C301 H301 0.9500 . ?
C301 C300 1.389(7) . ?
C303 H303 0.9500 . ?
C303 C304 1.360(7) . ?
C304 H304 0.9500 . ?
C304 C305 1.375(7) . ?
C300 H300 0.9500 . ?
C300 C305 1.396(7) . ?
C305 H305 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307406
