#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:45:28 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570824.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_1570824
loop_
_publ_author_name
'Rieser, Theresa E.'
'Schädle, Dorothea'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Terminal dysprosium and holmium organoimides.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3562
_journal_page_last               3570
_journal_paper_doi               10.1039/d3sc06584g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C43 H68 Al B Ho N7'
_chemical_formula_weight         885.76
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.0490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5531(9)
_cell_length_b                   11.2886(5)
_cell_length_c                   19.1515(8)
_cell_measurement_reflns_used    9423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.486
_cell_volume                     4430.4(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35460
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       column
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.4878
_exptl_transmission_factor_min   0.4086
_refine_diff_density_max         1.647
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 4778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11130
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0084P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0438
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                10539
_reflns_number_total             11130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06584g2.cif
_cod_data_source_block           mo_TR90c_0m_b
_cod_depositor_comments
'Adding full bibliography for 1570817--1570831.cif.'
_cod_original_cell_volume        4430.3(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1570824
_shelx_shelxl_version_number     2018/3
_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_min   0.633
_shelx_estimated_absorpt_t_max   0.770
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
C1 C 0.56915(19) 0.3351(3) 0.4563(2) 0.0245(7) Uani 1 1 d . . . . .
C2 C 0.6231(2) 0.2638(4) 0.4612(3) 0.0302(10) Uani 1 1 d . . . . .
H2 H 0.622911 0.180603 0.453803 0.036 Uiso 1 1 calc R U . . .
C3 C 0.67692(18) 0.3376(3) 0.4789(2) 0.0224(7) Uani 1 1 d . . . . .
C4 C 0.49879(18) 0.2991(3) 0.4384(2) 0.0310(8) Uani 1 1 d . . . . .
C5 C 0.4801(3) 0.2966(5) 0.5090(3) 0.0499(15) Uani 1 1 d . . . . .
H5A H 0.433086 0.282410 0.496983 0.075 Uiso 1 1 calc R U . . .
H5B H 0.491074 0.372809 0.534328 0.075 Uiso 1 1 calc R U . . .
H5C H 0.504065 0.233062 0.540920 0.075 Uiso 1 1 calc R U . . .
C6 C 0.45519(19) 0.3849(3) 0.3842(2) 0.0341(9) Uani 1 1 d . . . . .
H6A H 0.409791 0.358142 0.371439 0.051 Uiso 1 1 calc R U . . .
H6B H 0.468515 0.388204 0.339760 0.051 Uiso 1 1 calc R U . . .
H6C H 0.459074 0.463898 0.406395 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4897(2) 0.1747(4) 0.4043(3) 0.0561(14) Uani 1 1 d . . . . .
H7A H 0.443758 0.151457 0.391988 0.084 Uiso 1 1 calc R U . . .
H7B H 0.516812 0.118070 0.439477 0.084 Uiso 1 1 calc R U . . .
H7C H 0.502732 0.175223 0.359596 0.084 Uiso 1 1 calc R U . . .
C8 C 0.74663(18) 0.3058(3) 0.4934(2) 0.0305(8) Uani 1 1 d . . . . .
H8A H 0.750445 0.220173 0.487382 0.046 Uiso 1 1 calc R U . . .
H8B H 0.771454 0.328538 0.543669 0.046 Uiso 1 1 calc R U . . .
H8C H 0.763998 0.347737 0.458662 0.046 Uiso 1 1 calc R U . . .
C9 C 0.69769(17) 0.6888(3) 0.37836(18) 0.0216(7) Uani 1 1 d . . . . .
C10 C 0.65273(17) 0.7487(3) 0.32225(18) 0.0234(7) Uani 1 1 d . . . . .
H10 H 0.660669 0.787361 0.281781 0.028 Uiso 1 1 calc R U . . .
C11 C 0.59341(16) 0.7412(3) 0.33681(17) 0.0190(6) Uani 1 1 d . . . . .
C12 C 0.5284(2) 0.7904(4) 0.2901(3) 0.0250(10) Uani 1 1 d . . . . .
C13 C 0.5222(2) 0.7718(4) 0.2087(2) 0.0415(10) Uani 1 1 d . . . . .
H13A H 0.479123 0.798514 0.178002 0.062 Uiso 1 1 calc R U . . .
H13B H 0.527532 0.687561 0.199608 0.062 Uiso 1 1 calc R U . . .
H13C H 0.556108 0.817607 0.196467 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5263(2) 0.9235(4) 0.3029(3) 0.0461(11) Uani 1 1 d . . . . .
H14A H 0.483965 0.955067 0.273375 0.069 Uiso 1 1 calc R U . . .
H14B H 0.561187 0.962406 0.288624 0.069 Uiso 1 1 calc R U . . .
H14C H 0.532480 0.938596 0.355048 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4723(2) 0.7274(4) 0.3056(3) 0.0435(11) Uani 1 1 d . . . . .
H15A H 0.431012 0.755812 0.271674 0.065 Uiso 1 1 calc R U . . .
H15B H 0.473366 0.743483 0.356270 0.065 Uiso 1 1 calc R U . . .
H15C H 0.476224 0.641913 0.299052 0.065 Uiso 1 1 calc R U . . .
C16 C 0.76873(18) 0.6735(4) 0.3888(2) 0.0314(9) Uani 1 1 d . . . . .
H16A H 0.779553 0.710350 0.347689 0.047 Uiso 1 1 calc R U . . .
H16B H 0.779201 0.588812 0.390582 0.047 Uiso 1 1 calc R U . . .
H16C H 0.794103 0.711162 0.434860 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7567(2) 0.6660(4) 0.6152(2) 0.0262(9) Uani 1 1 d . . . . .
C18 C 0.74283(18) 0.6941(3) 0.6781(2) 0.0306(8) Uani 1 1 d . . . . .
H18 H 0.772570 0.724172 0.722203 0.037 Uiso 1 1 calc R U . . .
C19 C 0.67669(19) 0.6704(3) 0.6654(2) 0.0287(8) Uani 1 1 d . . . . .
C20 C 0.6393(2) 0.6755(5) 0.7209(2) 0.0406(11) Uani 1 1 d . . . . .
C24 C 0.82071(19) 0.6716(4) 0.6008(2) 0.0355(9) Uani 1 1 d . . . . .
H24A H 0.854018 0.702070 0.644478 0.053 Uiso 1 1 calc R U . . .
H24B H 0.817179 0.724361 0.559134 0.053 Uiso 1 1 calc R U . . .
H24C H 0.833076 0.592082 0.589454 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3905(2) 0.5888(4) 0.4891(3) 0.0213(10) Uani 1 1 d . . . . .
C26 C 0.33942(16) 0.5765(3) 0.42264(19) 0.0232(7) Uani 1 1 d . . . . .
C27 C 0.28035(17) 0.5236(3) 0.4220(2) 0.0251(7) Uani 1 1 d . . . . .
H27 H 0.246906 0.515097 0.376385 0.030 Uiso 1 1 calc R U . . .
C28 C 0.26875(17) 0.4835(3) 0.4849(2) 0.0258(8) Uani 1 1 d . . . . .
C29 C 0.31946(18) 0.4932(3) 0.5495(2) 0.0275(8) Uani 1 1 d . . . . .
H29 H 0.313037 0.464245 0.593341 0.033 Uiso 1 1 calc R U . . .
C30 C 0.37946(17) 0.5431(3) 0.5539(2) 0.0256(7) Uani 1 1 d . . . . .
C31 C 0.3456(2) 0.6213(4) 0.3514(3) 0.0297(10) Uani 1 1 d . . . . .
H31A H 0.304692 0.607234 0.312032 0.045 Uiso 1 1 calc R U . . .
H31B H 0.381257 0.579436 0.340251 0.045 Uiso 1 1 calc R U . . .
H31C H 0.354992 0.706373 0.355475 0.045 Uiso 1 1 calc R U . . .
C32 C 0.20260(18) 0.4379(3) 0.4846(2) 0.0336(9) Uani 1 1 d . . . . .
H32A H 0.208017 0.362557 0.511319 0.050 Uiso 1 1 calc R U . . .
H32B H 0.174969 0.425667 0.433854 0.050 Uiso 1 1 calc R U . . .
H32C H 0.181996 0.495794 0.508535 0.050 Uiso 1 1 calc R U . . .
C33 C 0.43099(19) 0.5477(4) 0.6267(2) 0.0388(10) Uani 1 1 d . . . . .
H33A H 0.416843 0.501948 0.662553 0.058 Uiso 1 1 calc R U . . .
H33B H 0.438474 0.630218 0.643070 0.058 Uiso 1 1 calc R U . . .
H33C H 0.471545 0.513979 0.622414 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5444(2) 0.8600(3) 0.5166(3) 0.0292(12) Uani 1 1 d D . . . .
H34A H 0.5782(14) 0.828(3) 0.5577(12) 0.08(2) Uiso 1 1 d D . . . .
H34B H 0.5330(18) 0.9383(14) 0.5278(18) 0.056(14) Uiso 1 1 d D . . . .
H34C H 0.5575(19) 0.861(3) 0.4730(13) 0.05(2) Uiso 1 1 d D . . . .
C35 C 0.39132(19) 0.9079(4) 0.4262(3) 0.0507(13) Uani 1 1 d . . . . .
H35A H 0.391680 0.990665 0.441802 0.076 Uiso 1 1 calc R U . . .
H35B H 0.346607 0.877263 0.412356 0.076 Uiso 1 1 calc R U . . .
H35C H 0.407736 0.903130 0.383955 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4341(3) 0.8664(4) 0.6009(4) 0.0598(16) Uani 1 1 d . . . . .
H36A H 0.434954 0.953162 0.602597 0.090 Uiso 1 1 calc R U . . .
H36B H 0.468706 0.834872 0.642944 0.090 Uiso 1 1 calc R U . . .
H36C H 0.391628 0.838101 0.602773 0.090 Uiso 1 1 calc R U . . .
B1 B 0.6958(2) 0.5650(4) 0.4910(3) 0.0170(10) Uani 1 1 d . . . . .
H1 H 0.7401(15) 0.539(3) 0.4897(17) 0.006(7) Uiso 1 1 d . . . . .
Al1 Al 0.44803(5) 0.81187(10) 0.50845(7) 0.0295(3) Uani 1 1 d . . . . .
Ho1 Ho 0.54857(2) 0.63802(2) 0.49251(2) 0.01611(4) Uani 1 1 d . . . . .
N1 N 0.65544(13) 0.4490(2) 0.48361(14) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.58901(13) 0.4485(2) 0.47076(15) 0.0199(6) Uani 1 1 d . . . . .
N3 N 0.66630(13) 0.6464(2) 0.42433(15) 0.0164(5) Uani 1 1 d . . . . .
N4 N 0.60106(13) 0.6799(2) 0.39937(15) 0.0175(5) Uani 1 1 d . . . . .
N5 N 0.70073(14) 0.6271(2) 0.56553(15) 0.0186(6) Uani 1 1 d . . . . .
N6 N 0.65013(14) 0.6314(2) 0.59571(16) 0.0219(6) Uani 1 1 d . . . . .
N7 N 0.45071(14) 0.6453(2) 0.49339(16) 0.0202(6) Uani 1 1 d . . . . .
C21 C 0.6835(4) 0.6168(10) 0.7903(4) 0.054(3) Uani 0.601(8) 1 d . . P A 1
H21A H 0.661404 0.615397 0.827919 0.081 Uiso 0.601(8) 1 calc R U P A 1
H21B H 0.724244 0.661795 0.808436 0.081 Uiso 0.601(8) 1 calc R U P A 1
H21C H 0.693264 0.535571 0.778974 0.081 Uiso 0.601(8) 1 calc R U P A 1
C22 C 0.6361(4) 0.8116(8) 0.7399(5) 0.057(3) Uani 0.601(8) 1 d . . P A 1
H22A H 0.618152 0.819942 0.780851 0.085 Uiso 0.601(8) 1 calc R U P A 1
H22B H 0.608041 0.853430 0.696853 0.085 Uiso 0.601(8) 1 calc R U P A 1
H22C H 0.680098 0.845497 0.753850 0.085 Uiso 0.601(8) 1 calc R U P A 1
C23 C 0.5770(3) 0.6248(7) 0.6925(4) 0.040(2) Uani 0.601(8) 1 d . . P A 1
H23A H 0.581289 0.542415 0.678582 0.059 Uiso 0.601(8) 1 calc R U P A 1
H23B H 0.551706 0.669558 0.649183 0.059 Uiso 0.601(8) 1 calc R U P A 1
H23C H 0.554666 0.627216 0.729900 0.059 Uiso 0.601(8) 1 calc R U P A 1
C21A C 0.6769(7) 0.714(2) 0.7939(8) 0.086(7) Uani 0.399(8) 1 d . . P A 2
H21D H 0.713817 0.659950 0.813786 0.129 Uiso 0.399(8) 1 calc R U P A 2
H21E H 0.649107 0.713329 0.825841 0.129 Uiso 0.399(8) 1 calc R U P A 2
H21F H 0.693253 0.794284 0.791492 0.129 Uiso 0.399(8) 1 calc R U P A 2
C22A C 0.5760(7) 0.7537(12) 0.6936(8) 0.040(4) Uani 0.399(8) 1 d . . P A 2
H22D H 0.557552 0.765000 0.733952 0.060 Uiso 0.399(8) 1 calc R U P A 2
H22E H 0.543890 0.713862 0.652635 0.060 Uiso 0.399(8) 1 calc R U P A 2
H22F H 0.587030 0.830899 0.677305 0.060 Uiso 0.399(8) 1 calc R U P A 2
C23A C 0.6104(6) 0.5432(12) 0.7291(7) 0.057(4) Uani 0.399(8) 1 d . . P A 2
H23D H 0.585392 0.546717 0.763936 0.085 Uiso 0.399(8) 1 calc R U P A 2
H23E H 0.646681 0.487384 0.747114 0.085 Uiso 0.399(8) 1 calc R U P A 2
H23F H 0.581941 0.516773 0.681140 0.085 Uiso 0.399(8) 1 calc R U P A 2
C1_1 C 0.8446(5) 0.3742(8) 0.7388(5) 0.054(2) Uani 0.625(9) 1 d D U P B 1
H1A_1 H 0.884766 0.328811 0.745394 0.081 Uiso 0.625(9) 1 calc R U P B 1
H1B_1 H 0.843551 0.403947 0.786487 0.081 Uiso 0.625(9) 1 calc R U P B 1
H1C_1 H 0.843280 0.441063 0.705746 0.081 Uiso 0.625(9) 1 calc R U P B 1
C2_1 C 0.7870(4) 0.2961(7) 0.7065(4) 0.0362(17) Uani 0.625(9) 1 d D U P B 1
C3_1 C 0.7266(5) 0.3464(10) 0.6725(11) 0.036(2) Uani 0.625(9) 1 d D U P B 1
H3_1 H 0.722014 0.430105 0.670161 0.043 Uiso 0.625(9) 1 calc R U P B 1
C4_1 C 0.6731(4) 0.2748(8) 0.6422(5) 0.039(2) Uani 0.625(9) 1 d D U P B 1
H4_1 H 0.631946 0.310360 0.618885 0.047 Uiso 0.625(9) 1 calc R U P B 1
C5_1 C 0.6781(4) 0.1522(6) 0.6448(4) 0.0407(19) Uani 0.625(9) 1 d D U P B 1
H5_1 H 0.641166 0.103798 0.622722 0.049 Uiso 0.625(9) 1 calc R U P B 1
C6_1 C 0.7383(5) 0.1024(8) 0.6805(5) 0.047(2) Uani 0.625(9) 1 d D U P B 1
H6_1 H 0.742604 0.018718 0.684995 0.057 Uiso 0.625(9) 1 calc R U P B 1
C7_1 C 0.7922(7) 0.1742(10) 0.7098(15) 0.045(4) Uani 0.625(9) 1 d D U P B 1
H7_1 H 0.833554 0.138893 0.732519 0.054 Uiso 0.625(9) 1 calc R U P B 1
C1_2 C 0.6898(8) 0.0445(14) 0.6696(8) 0.066(5) Uani 0.375(9) 1 d D U P B 2
H1A_2 H 0.709983 -0.014383 0.645845 0.099 Uiso 0.375(9) 1 calc R U P B 2
H1B_2 H 0.645010 0.059779 0.638627 0.099 Uiso 0.375(9) 1 calc R U P B 2
H1C_2 H 0.689352 0.014344 0.717445 0.099 Uiso 0.375(9) 1 calc R U P B 2
C2_2 C 0.7280(7) 0.1564(12) 0.6802(7) 0.042(3) Uani 0.375(9) 1 d D U P B 2
C3_2 C 0.6985(8) 0.2657(14) 0.6605(9) 0.046(4) Uani 0.375(9) 1 d D U P B 2
H3_2 H 0.652550 0.270089 0.638588 0.056 Uiso 0.375(9) 1 calc R U P B 2
C4_2 C 0.7351(10) 0.3681(19) 0.672(2) 0.057(6) Uani 0.375(9) 1 d D U P B 2
H4_2 H 0.713992 0.442295 0.658672 0.068 Uiso 0.375(9) 1 calc R U P B 2
C5_2 C 0.8012(7) 0.3643(12) 0.7036(7) 0.043(3) Uani 0.375(9) 1 d D U P B 2
H5_2 H 0.825960 0.435502 0.713573 0.051 Uiso 0.375(9) 1 calc R U P B 2
C6_2 C 0.8315(7) 0.2569(10) 0.7202(6) 0.043(3) Uani 0.375(9) 1 d D U P B 2
H6_2 H 0.877739 0.253194 0.738232 0.052 Uiso 0.375(9) 1 calc R U P B 2
C7_2 C 0.7954(8) 0.1537(16) 0.711(2) 0.036(4) Uani 0.375(9) 1 d D U P B 2
H7_2 H 0.816850 0.080256 0.725910 0.043 Uiso 0.375(9) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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
N2 C1 C2 109.2(3) . . ?
N2 C1 C4 122.4(3) . . ?
C2 C1 C4 128.4(3) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
N1 C3 C2 107.3(3) . . ?
N1 C3 C8 124.0(3) . . ?
C2 C3 C8 128.6(3) . . ?
C1 C4 C6 110.5(3) . . ?
C1 C4 C5 109.2(4) . . ?
C6 C4 C5 109.9(4) . . ?
C1 C4 C7 109.3(3) . . ?
C6 C4 C7 108.8(4) . . ?
C5 C4 C7 109.1(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 107.9(3) . . ?
N3 C9 C16 124.9(3) . . ?
C10 C9 C16 127.2(3) . . ?
C9 C10 C11 106.3(3) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
N4 C11 C10 110.0(3) . . ?
N4 C11 C12 123.3(3) . . ?
C10 C11 C12 126.8(3) . . ?
C15 C12 C11 111.2(3) . . ?
C15 C12 C14 111.6(4) . . ?
C11 C12 C14 109.5(3) . . ?
C15 C12 C13 108.2(4) . . ?
C11 C12 C13 108.8(3) . . ?
C14 C12 C13 107.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 107.7(4) . . ?
N5 C17 C24 123.9(4) . . ?
C18 C17 C24 128.4(4) . . ?
C17 C18 C19 107.0(3) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N6 C19 C18 109.4(3) . . ?
N6 C19 C20 123.3(4) . . ?
C18 C19 C20 127.2(3) . . ?
C23 C20 C19 111.3(4) . . ?
C21A C20 C19 115.3(7) . . ?
C23 C20 C21 115.1(6) . . ?
C19 C20 C21 105.6(4) . . ?
C21A C20 C22A 108.7(10) . . ?
C19 C20 C22A 112.5(6) . . ?
C23 C20 C22 112.3(5) . . ?
C19 C20 C22 105.6(5) . . ?
C21 C20 C22 106.3(6) . . ?
C21A C20 C23A 107.1(11) . . ?
C19 C20 C23A 109.3(5) . . ?
C22A C20 C23A 103.0(7) . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N7 122.7(4) . . ?
C26 C25 C30 117.1(4) . . ?
N7 C25 C30 120.3(4) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 C31 118.2(3) . . ?
C25 C26 C31 121.6(3) . . ?
C28 C27 C26 122.8(3) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 C27 116.7(3) . . ?
C29 C28 C32 120.9(3) . . ?
C27 C28 C32 122.2(3) . . ?
C28 C29 C30 123.4(3) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C25 119.7(4) . . ?
C29 C30 C33 118.7(3) . . ?
C25 C30 C33 121.5(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Al1 C34 Ho1 79.78(12) . . ?
Al1 C34 H34A 116(3) . . ?
Ho1 C34 H34A 74(2) . . ?
Al1 C34 H34B 86(2) . . ?
Ho1 C34 H34B 166(2) . . ?
H34A C34 H34B 110.0(14) . . ?
Al1 C34 H34C 119(2) . . ?
Ho1 C34 H34C 79(2) . . ?
H34A C34 H34C 111.3(15) . . ?
H34B C34 H34C 110.7(14) . . ?
Al1 C35 H35A 109.5 . . ?
Al1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Al1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Al1 C36 H36A 109.5 . . ?
Al1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Al1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 B1 N1 110.6(3) . . ?
N3 B1 N5 112.5(3) . . ?
N1 B1 N5 109.9(3) . . ?
N3 B1 H1 107.7(18) . . ?
N1 B1 H1 104.9(18) . . ?
N5 B1 H1 111.0(19) . . ?
N7 Al1 C36 117.48(19) . . ?
N7 Al1 C35 117.25(18) . . ?
C36 Al1 C35 108.2(2) . . ?
N7 Al1 C34 100.96(13) . . ?
C36 Al1 C34 105.8(2) . . ?
C35 Al1 C34 105.55(19) . . ?
N7 Al1 Ho1 44.31(9) . . ?
C36 Al1 Ho1 127.33(19) . . ?
C35 Al1 Ho1 124.08(16) . . ?
C34 Al1 Ho1 56.67(10) . . ?
N7 Ho1 N2 116.96(10) . . ?
N7 Ho1 N4 133.51(10) . . ?
N2 Ho1 N4 76.67(9) . . ?
N7 Ho1 N6 129.59(11) . . ?
N2 Ho1 N6 80.27(9) . . ?
N4 Ho1 N6 95.45(9) . . ?
N7 Ho1 C34 82.53(12) . . ?
N2 Ho1 C34 160.51(12) . . ?
N4 Ho1 C34 89.54(11) . . ?
N6 Ho1 C34 87.52(13) . . ?
N7 Ho1 Al1 39.00(7) . . ?
N2 Ho1 Al1 155.90(7) . . ?
N4 Ho1 Al1 117.40(7) . . ?
N6 Ho1 Al1 115.39(7) . . ?
C34 Ho1 Al1 43.55(10) . . ?
N7 Ho1 H34A 93.7(8) . . ?
N2 Ho1 H34A 144.6(4) . . ?
N4 Ho1 H34A 95.5(9) . . ?
N6 Ho1 H34A 65.9(2) . . ?
C34 Ho1 H34A 21.97(10) . . ?
Al1 Ho1 H34A 57.5(6) . . ?
N7 Ho1 H34C 94.8(8) . . ?
N2 Ho1 H34C 143.6(4) . . ?
N4 Ho1 H34C 68.2(2) . . ?
N6 Ho1 H34C 93.4(9) . . ?
C34 Ho1 H34C 21.66(14) . . ?
Al1 Ho1 H34C 57.5(6) . . ?
H34A Ho1 H34C 36.8(5) . . ?
C3 N1 N2 110.1(3) . . ?
C3 N1 B1 126.6(3) . . ?
N2 N1 B1 122.8(3) . . ?
C1 N2 N1 106.6(3) . . ?
C1 N2 Ho1 140.6(2) . . ?
N1 N2 Ho1 112.36(18) . . ?
C9 N3 N4 109.7(3) . . ?
C9 N3 B1 126.1(3) . . ?
N4 N3 B1 124.1(3) . . ?
C11 N4 N3 106.1(3) . . ?
C11 N4 Ho1 142.5(2) . . ?
N3 N4 Ho1 110.18(18) . . ?
C17 N5 N6 109.9(3) . . ?
C17 N5 B1 125.4(3) . . ?
N6 N5 B1 123.8(3) . . ?
C19 N6 N5 106.0(3) . . ?
C19 N6 Ho1 141.6(2) . . ?
N5 N6 Ho1 106.6(2) . . ?
C25 N7 Al1 112.3(2) . . ?
C25 N7 Ho1 151.0(2) . . ?
Al1 N7 Ho1 96.68(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C7_1 C2_1 C3_1 118.8(9) . . ?
C7_1 C2_1 C1_1 121.6(8) . . ?
C3_1 C2_1 C1_1 119.6(8) . . ?
C4_1 C3_1 C2_1 120.0(9) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 121.6(8) . . ?
C3_1 C4_1 H4_1 119.2 . . ?
C5_1 C4_1 H4_1 119.2 . . ?
C6_1 C5_1 C4_1 118.2(8) . . ?
C6_1 C5_1 H5_1 120.9 . . ?
C4_1 C5_1 H5_1 120.9 . . ?
C7_1 C6_1 C5_1 120.1(10) . . ?
C7_1 C6_1 H6_1 119.9 . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C2_1 C7_1 C6_1 121.3(11) . . ?
C2_1 C7_1 H7_1 119.4 . . ?
C6_1 C7_1 H7_1 119.4 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C7_2 117.8(13) . . ?
C3_2 C2_2 C1_2 122.1(14) . . ?
C7_2 C2_2 C1_2 120.1(14) . . ?
C4_2 C3_2 C2_2 120.8(14) . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C5_2 C4_2 C3_2 120.8(17) . . ?
C5_2 C4_2 H4_2 119.6 . . ?
C3_2 C4_2 H4_2 119.6 . . ?
C4_2 C5_2 C6_2 119.2(15) . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C7_2 120.6(14) . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C7_2 C6_2 H6_2 119.7 . . ?
C6_2 C7_2 C2_2 120.7(16) . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C2_2 C7_2 H7_2 119.7 . . ?
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 N2 1.352(4) . ?
C1 C2 1.393(5) . ?
C1 C4 1.503(5) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 N1 1.353(4) . ?
C3 C8 1.485(5) . ?
C4 C6 1.515(5) . ?
C4 C5 1.525(6) . ?
C4 C7 1.536(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.353(4) . ?
C9 C10 1.381(5) . ?
C9 C16 1.491(5) . ?
C10 C11 1.393(5) . ?
C10 H10 0.9500 . ?
C11 N4 1.349(4) . ?
C11 C12 1.515(5) . ?
C12 C15 1.508(6) . ?
C12 C14 1.525(6) . ?
C12 C13 1.539(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 N5 1.356(5) . ?
C17 C18 1.367(6) . ?
C17 C24 1.490(6) . ?
C18 C19 1.396(5) . ?
C18 H18 0.9500 . ?
C19 N6 1.353(5) . ?
C19 C20 1.520(6) . ?
C20 C23 1.405(9) . ?
C20 C21A 1.448(14) . ?
C20 C21 1.525(9) . ?
C20 C22A 1.573(14) . ?
C20 C22 1.585(10) . ?
C20 C23A 1.644(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.408(6) . ?
C25 N7 1.425(5) . ?
C25 C30 1.431(6) . ?
C26 C27 1.403(5) . ?
C26 C31 1.499(6) . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(5) . ?
C28 C32 1.515(5) . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C33 1.490(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Al1 2.106(4) . ?
C34 Ho1 2.554(3) . ?
C34 H34A 0.9604(15) . ?
C34 H34B 0.9603(15) . ?
C34 H34C 0.9602(15) . ?
C35 Al1 1.989(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Al1 1.983(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 N3 1.541(6) . ?
B1 N1 1.554(5) . ?
B1 N5 1.564(6) . ?
B1 H1 1.01(3) . ?
Al1 N7 1.906(3) . ?
Al1 Ho1 3.0085(10) . ?
Ho1 N7 2.116(3) . ?
Ho1 N2 2.394(3) . ?
Ho1 N4 2.436(3) . ?
Ho1 N6 2.454(3) . ?
Ho1 H34A 2.47(4) . ?
Ho1 H34C 2.56(3) . ?
N1 N2 1.376(4) . ?
N3 N4 1.390(4) . ?
N5 N6 1.384(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C1_1 C2_1 1.491(11) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C7_1 1.381(12) . ?
C2_1 C3_1 1.383(11) . ?
C3_1 C4_1 1.380(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.388(10) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.385(11) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.385(13) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C1_2 C2_2 1.487(17) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.386(15) . ?
C2_2 C7_2 1.387(16) . ?
C3_2 C4_2 1.378(16) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.365(17) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.366(14) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.382(16) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
