#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:45:28 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570830.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_1570830
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            'C39.5 H67 B Ga Ho N6'
_chemical_formula_weight         871.45
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.149(2)
_cell_angle_beta                 100.699(2)
_cell_angle_gamma                110.456(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8291(10)
_cell_length_b                   13.4472(12)
_cell_length_c                   18.5931(17)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.19
_cell_measurement_theta_min      5.016
_cell_volume                     2222.7(4)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       plate
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.6347
_refine_diff_density_max         1.263
_refine_diff_density_min         -4.060
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         13452
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0469
_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)+(0.0707P)²+7.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11473
_reflns_number_total             13452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06584g2.cif
_cod_data_source_block           1-Ho-Ga_ds151b
_cod_depositor_comments
'Adding full bibliography for 1570817--1570831.cif.'
_cod_original_formula_sum        'C39.50 H67 B Ga Ho N6'
_cod_database_code               1570830
_shelx_shelxl_version_number     2019/3
_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   0.348
_shelx_estimated_absorpt_t_max   0.827
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
C1 C 0.0174(5) 0.7180(5) 0.0813(3) 0.0372(11) Uani 1 1 d . . . . .
C3 C 0.2183(5) 0.6969(4) 0.0554(3) 0.0299(9) Uani 1 1 d . . . . .
C4 C -0.1325(6) 0.7226(7) 0.0780(3) 0.0552(17) Uani 1 1 d . . . . .
H4A H -0.195127 0.692870 0.027276 0.083 Uiso 1 1 calc R U . . .
H4B H -0.179573 0.680090 0.112680 0.083 Uiso 1 1 calc R U . . .
H4C H -0.121708 0.797822 0.091955 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3298(5) 0.6770(4) 0.0164(3) 0.0333(9) Uani 1 1 d . . . . .
C6 C 0.4855(8) 0.7190(8) 0.0717(4) 0.049(2) Uani 0.761(10) 1 d . U P A 1
H6A H 0.479854 0.679738 0.113210 0.073 Uiso 0.761(10) 1 calc R U P A 1
H6B H 0.558635 0.707378 0.045923 0.073 Uiso 0.761(10) 1 calc R U P A 1
H6C H 0.516411 0.796308 0.090827 0.073 Uiso 0.761(10) 1 calc R U P A 1
C7 C 0.2808(11) 0.5573(8) -0.0104(6) 0.062(3) Uani 0.761(10) 1 d . U P A 1
H7A H 0.274760 0.520302 0.032221 0.093 Uiso 0.761(10) 1 calc R U P A 1
H7B H 0.182405 0.530162 -0.045356 0.093 Uiso 0.761(10) 1 calc R U P A 1
H7C H 0.353470 0.543491 -0.035550 0.093 Uiso 0.761(10) 1 calc R U P A 1
C8 C 0.3411(11) 0.7378(9) -0.0463(5) 0.059(3) Uani 0.761(10) 1 d . U P A 1
H8A H 0.413700 0.725268 -0.072051 0.088 Uiso 0.761(10) 1 calc R U P A 1
H8B H 0.243096 0.712924 -0.081344 0.088 Uiso 0.761(10) 1 calc R U P A 1
H8C H 0.374073 0.815197 -0.026589 0.088 Uiso 0.761(10) 1 calc R U P A 1
C6A C 0.396(3) 0.606(3) 0.0504(15) 0.055(7) Uani 0.239(10) 1 d . U P A 2
H6A1 H 0.467941 0.595225 0.023189 0.082 Uiso 0.239(10) 1 calc R U P A 2
H6A2 H 0.447933 0.638809 0.102523 0.082 Uiso 0.239(10) 1 calc R U P A 2
H6A3 H 0.317237 0.535792 0.048329 0.082 Uiso 0.239(10) 1 calc R U P A 2
C7A C 0.247(3) 0.620(3) -0.0691(14) 0.051(7) Uani 0.239(10) 1 d . U P A 2
H7A1 H 0.201798 0.666402 -0.093127 0.077 Uiso 0.239(10) 1 calc R U P A 2
H7A2 H 0.320273 0.610037 -0.095453 0.077 Uiso 0.239(10) 1 calc R U P A 2
H7A3 H 0.169128 0.550016 -0.070851 0.077 Uiso 0.239(10) 1 calc R U P A 2
C8A C 0.447(3) 0.782(2) 0.0105(19) 0.062(8) Uani 0.239(10) 1 d . U P A 2
H8A1 H 0.398334 0.827332 -0.012433 0.092 Uiso 0.239(10) 1 calc R U P A 2
H8A2 H 0.508475 0.820710 0.060364 0.092 Uiso 0.239(10) 1 calc R U P A 2
H8A3 H 0.511338 0.767533 -0.020292 0.092 Uiso 0.239(10) 1 calc R U P A 2
C9 C 0.2266(5) 1.0246(4) 0.2378(3) 0.0362(11) Uani 1 1 d . . . . .
C10 C 0.3623(6) 1.1074(4) 0.2440(3) 0.0381(11) Uani 1 1 d . . . . .
H10 H 0.380863 1.182358 0.248752 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4663(5) 1.0595(3) 0.2419(3) 0.0264(8) Uani 1 1 d . . . . .
C12 C 0.0778(7) 1.0299(5) 0.2329(5) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.030978 0.990776 0.269013 0.093 Uiso 1 1 calc R U . . .
H12B H 0.015071 0.996840 0.182518 0.093 Uiso 1 1 calc R U . . .
H12C H 0.088566 1.105549 0.243945 0.093 Uiso 1 1 calc R U . . .
C13 C 0.6301(5) 1.1142(3) 0.2451(3) 0.0282(8) Uani 1 1 d . . . . .
C14 C 0.6643(6) 1.0672(5) 0.1745(3) 0.0401(11) Uani 1 1 d . . . . .
H14A H 0.637143 0.989178 0.171244 0.060 Uiso 1 1 calc R U . . .
H14B H 0.606184 1.080746 0.130428 0.060 Uiso 1 1 calc R U . . .
H14C H 0.771196 1.101765 0.176752 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6717(6) 1.2337(4) 0.2499(4) 0.0428(12) Uani 1 1 d . . . . .
H15A H 0.778526 1.268203 0.251922 0.064 Uiso 1 1 calc R U . . .
H15B H 0.613252 1.247219 0.205976 0.064 Uiso 1 1 calc R U . . .
H15C H 0.650461 1.263804 0.294977 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7248(6) 1.0940(5) 0.3131(3) 0.0440(12) Uani 1 1 d . . . . .
H16A H 0.698160 1.016101 0.310293 0.066 Uiso 1 1 calc R U . . .
H16B H 0.831012 1.128470 0.313778 0.066 Uiso 1 1 calc R U . . .
H16C H 0.705791 1.124594 0.358691 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0888(5) 0.6829(4) 0.3144(3) 0.0302(9) Uani 1 1 d . . . . .
C18 C 0.1709(5) 0.6725(4) 0.3796(3) 0.0325(9) Uani 1 1 d . . . . .
H18 H 0.135449 0.625456 0.412507 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3166(5) 0.7449(3) 0.3875(2) 0.0245(7) Uani 1 1 d . . . . .
C20 C -0.0738(6) 0.6232(5) 0.2777(4) 0.0497(15) Uani 1 1 d . . . . .
H20A H -0.119988 0.571802 0.307980 0.075 Uiso 1 1 calc R U . . .
H20B H -0.123515 0.674688 0.272837 0.075 Uiso 1 1 calc R U . . .
H20C H -0.084176 0.583957 0.228123 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4547(5) 0.7694(4) 0.4486(3) 0.0319(9) Uani 1 1 d . . . . .
C22 C 0.4680(8) 0.6642(5) 0.4650(4) 0.0544(15) Uani 1 1 d . . . . .
H22A H 0.379344 0.621027 0.480796 0.082 Uiso 1 1 calc R U . . .
H22B H 0.475801 0.623488 0.420014 0.082 Uiso 1 1 calc R U . . .
H22C H 0.557576 0.680296 0.504879 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4379(9) 0.8296(7) 0.5185(4) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.347749 0.785029 0.532517 0.096 Uiso 1 1 calc R U . . .
H23B H 0.525669 0.844905 0.559288 0.096 Uiso 1 1 calc R U . . .
H23C H 0.429562 0.897721 0.508782 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5921(6) 0.8345(7) 0.4244(4) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.681172 0.850021 0.464432 0.096 Uiso 1 1 calc R U . . .
H24B H 0.599397 0.793213 0.379567 0.096 Uiso 1 1 calc R U . . .
H24C H 0.584917 0.902475 0.413666 0.096 Uiso 1 1 calc R U . . .
C25 C 0.7023(6) 0.8197(5) 0.2453(4) 0.0466(13) Uani 1 1 d . . . . .
H25A H 0.720185 0.811771 0.195285 0.070 Uiso 1 1 calc R U . . .
H25B H 0.765429 0.892576 0.273159 0.070 Uiso 1 1 calc R U . . .
H25C H 0.726782 0.766313 0.271425 0.070 Uiso 1 1 calc R U . . .
C2 C 0.0704(6) 0.6811(5) 0.0245(3) 0.0438(13) Uani 1 1 d . . . . .
H2 H 0.016578 0.650840 -0.025781 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3701(5) 0.5831(4) 0.2403(3) 0.0283(8) Uani 1 1 d . . . . .
H26A H 0.335422 0.611801 0.280929 0.042 Uiso 1 1 calc R U . . .
H26B H 0.322740 0.596495 0.193067 0.042 Uiso 1 1 calc R U . . .
H26C H 0.478937 0.618982 0.249581 0.042 Uiso 1 1 calc R U . . .
C27 C 0.371(5) 0.366(4) 0.150(3) 0.050(7) Uani 0.48(5) 1 d . U P B 1
H27A H 0.331541 0.391111 0.105960 0.075 Uiso 0.48(5) 1 calc R U P B 1
H27B H 0.480646 0.393479 0.159585 0.075 Uiso 0.48(5) 1 calc R U P B 1
H27C H 0.331269 0.286942 0.140354 0.075 Uiso 0.48(5) 1 calc R U P B 1
C28 C 0.371(5) 0.385(3) 0.3300(18) 0.066(8) Uani 0.48(5) 1 d . U P B 1
H28A H 0.331762 0.418898 0.366185 0.098 Uiso 0.48(5) 1 calc R U P B 1
H28B H 0.331320 0.306932 0.326808 0.098 Uiso 0.48(5) 1 calc R U P B 1
H28C H 0.480697 0.413468 0.346040 0.098 Uiso 0.48(5) 1 calc R U P B 1
C29 C 0.086(4) 0.369(3) 0.200(2) 0.074(7) Uani 0.48(5) 1 d . U P B 1
H29A H 0.060592 0.387047 0.150646 0.111 Uiso 0.48(5) 1 calc R U P B 1
H29B H 0.040455 0.290389 0.196116 0.111 Uiso 0.48(5) 1 calc R U P B 1
H29C H 0.048918 0.404953 0.235426 0.111 Uiso 0.48(5) 1 calc R U P B 1
C27A C 0.411(4) 0.383(3) 0.153(3) 0.044(5) Uani 0.52(5) 1 d . U P B 2
H27D H 0.518968 0.425307 0.168013 0.066 Uiso 0.52(5) 1 calc R U P B 2
H27E H 0.394092 0.305453 0.145983 0.066 Uiso 0.52(5) 1 calc R U P B 2
H27F H 0.367639 0.399489 0.106575 0.066 Uiso 0.52(5) 1 calc R U P B 2
C28A C 0.440(5) 0.409(3) 0.333(2) 0.076(9) Uani 0.52(5) 1 d . U P B 2
H28D H 0.545905 0.446041 0.335006 0.114 Uiso 0.52(5) 1 calc R U P B 2
H28E H 0.414457 0.444128 0.375016 0.114 Uiso 0.52(5) 1 calc R U P B 2
H28F H 0.418388 0.333300 0.336319 0.114 Uiso 0.52(5) 1 calc R U P B 2
C29A C 0.098(3) 0.348(2) 0.224(2) 0.069(6) Uani 0.52(5) 1 d . U P B 2
H29D H 0.070660 0.375033 0.268007 0.103 Uiso 0.52(5) 1 calc R U P B 2
H29E H 0.043984 0.363737 0.179452 0.103 Uiso 0.52(5) 1 calc R U P B 2
H29F H 0.070437 0.269701 0.218860 0.103 Uiso 0.52(5) 1 calc R U P B 2
N1 N 0.1281(4) 0.7529(3) 0.1435(2) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.2536(4) 0.7418(3) 0.1274(2) 0.0240(7) Uani 1 1 d . . . . .
N3 N 0.2502(4) 0.9313(3) 0.2323(2) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.3980(4) 0.9519(3) 0.2336(2) 0.0239(6) Uani 1 1 d . . . . .
N5 N 0.1796(4) 0.7588(3) 0.28463(19) 0.0219(6) Uani 1 1 d . . . . .
N6 N 0.3229(4) 0.7973(3) 0.33022(19) 0.0229(6) Uani 1 1 d . . . . .
Ga1 Ga 0.31325(8) 0.41861(5) 0.23460(4) 0.04787(16) Uani 1 1 d . . . . .
Ho1 Ho 0.44882(2) 0.79182(2) 0.23598(2) 0.02153(6) Uani 1 1 d . . . . .
B1 B 0.1341(5) 0.8151(4) 0.2198(3) 0.0228(8) Uani 1 1 d . . . . .
H1 H 0.033572 0.817530 0.219758 0.027 Uiso 1 1 calc R U . . .
C101 C 1.0441(10) 0.5805(7) 0.5540(5) 0.049(2) Uani 0.5 1 d G U P C -1
H101 H 1.063031 0.640238 0.591882 0.059 Uiso 0.5 1 calc R U P C -1
C102 C 1.1454(9) 0.5295(8) 0.5557(6) 0.049(3) Uani 0.5 1 d G U P C -1
H102 H 1.233571 0.554439 0.594763 0.059 Uiso 0.5 1 calc R U P C -1
C103 C 1.1177(11) 0.4421(9) 0.5002(7) 0.054(3) Uiso 0.5 1 d G U P C -1
H103 H 1.186927 0.407277 0.501372 0.065 Uiso 0.5 1 calc R U P C -1
C104 C 0.9887(12) 0.4057(9) 0.4430(6) 0.059(4) Uiso 0.5 1 d G U P C -1
H104 H 0.969743 0.345914 0.405100 0.071 Uiso 0.5 1 calc R U P C -1
C105 C 0.8874(10) 0.4566(8) 0.4413(6) 0.043(3) Uiso 0.5 1 d G U P C -1
H105 H 0.799201 0.431711 0.402218 0.052 Uiso 0.5 1 calc R U P C -1
C106 C 0.9151(9) 0.5440(7) 0.4968(6) 0.048(2) Uani 0.5 1 d G U P C -1
C107 C 0.807(2) 0.6009(15) 0.4947(13) 0.084(4) Uani 0.5 1 d . U P C -1
H10A H 0.843256 0.660140 0.537672 0.126 Uiso 0.5 1 calc R U P C -1
H10B H 0.797854 0.629864 0.448613 0.126 Uiso 0.5 1 calc R U P C -1
H10C H 0.708400 0.549436 0.496344 0.126 Uiso 0.5 1 calc R U P C -1
C201 C 0.9771(14) 0.0377(11) 0.5220(6) 0.078(3) Uani 0.5 1 d G U P D -1
C202 C 1.0174(14) 0.0913(9) 0.4648(7) 0.093(4) Uani 0.5 1 d G U P D -1
H202 H 1.000072 0.155703 0.459684 0.112 Uiso 0.5 1 calc R U P D -1
C203 C 1.0831(15) 0.0507(11) 0.4150(6) 0.095(4) Uani 0.5 1 d G U P D -1
H203 H 1.110700 0.087401 0.375862 0.114 Uiso 0.5 1 calc R U P D -1
C204 C 1.1085(15) -0.0435(12) 0.4225(7) 0.091(4) Uani 0.5 1 d G U P D -1
H204 H 1.153431 -0.071192 0.388432 0.109 Uiso 0.5 1 calc R U P D -1
C205 C 1.0682(14) -0.0971(9) 0.4797(7) 0.082(4) Uani 0.5 1 d G U P D -1
H205 H 1.085532 -0.161485 0.484824 0.098 Uiso 0.5 1 calc R U P D -1
C206 C 1.0025(13) -0.0565(10) 0.5295(6) 0.081(4) Uani 0.5 1 d G U P D -1
H206 H 0.974904 -0.093184 0.568646 0.097 Uiso 0.5 1 calc R U P D -1
C207 C 0.917(3) 0.090(2) 0.5698(13) 0.102(6) Uani 0.5 1 d . U P D -1
H20D H 0.891067 0.047303 0.608609 0.154 Uiso 0.5 1 calc R U P D -1
H20E H 0.990592 0.161888 0.593083 0.154 Uiso 0.5 1 calc R U P D -1
H20F H 0.826534 0.095460 0.541140 0.154 Uiso 0.5 1 calc R U P D -1
C301 C 0.1003(11) 0.0002(11) 0.0141(7) 0.065(3) Uani 0.5 1 d G U P E -1
C302 C 0.0806(13) 0.0853(9) 0.0544(7) 0.077(3) Uani 0.5 1 d G U P E -1
H302 H 0.163337 0.139594 0.089250 0.092 Uiso 0.5 1 calc R U P E -1
C304 C -0.0601(17) 0.0909(11) 0.0436(9) 0.087(4) Uani 0.5 1 d G U P E -1
H304 H -0.073558 0.149018 0.071171 0.104 Uiso 0.5 1 calc R U P E -1
C303 C -0.1811(12) 0.0114(15) -0.0074(10) 0.098(4) Uani 0.5 1 d G U P E -1
H303 H -0.277279 0.015249 -0.014728 0.117 Uiso 0.5 1 calc R U P E -1
C305 C -0.1614(13) -0.0736(12) -0.0477(8) 0.102(4) Uani 0.5 1 d G U P E -1
H305 H -0.244106 -0.127946 -0.082549 0.122 Uiso 0.5 1 calc R U P E -1
C306 C -0.0207(16) -0.0792(10) -0.0369(7) 0.086(4) Uani 0.5 1 d G U P E -1
H306 H -0.007212 -0.137372 -0.064471 0.103 Uiso 0.5 1 calc R U P E -1
C307 C 0.258(2) 0.0097(19) 0.0395(12) 0.088(5) Uani 0.5 1 d . U P E -1
H30A H 0.272751 -0.050087 0.011211 0.131 Uiso 0.5 1 calc R U P E -1
H30B H 0.325890 0.078534 0.031167 0.131 Uiso 0.5 1 calc R U P E -1
H30C H 0.279907 0.006977 0.092662 0.131 Uiso 0.5 1 calc R U P E -1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
B B 0.0013 0.0007 '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
N1 C1 C2 107.9(4) . . ?
N1 C1 C4 123.5(4) . . ?
C2 C1 C4 128.6(5) . . ?
N2 C3 C2 109.0(4) . . ?
N2 C3 C5 122.9(4) . . ?
C2 C3 C5 127.9(4) . . ?
C6A C5 C3 112.5(10) . . ?
C8 C5 C3 108.9(5) . . ?
C8 C5 C7 111.9(7) . . ?
C3 C5 C7 108.9(5) . . ?
C6A C5 C8A 112.2(19) . . ?
C3 C5 C8A 111.0(10) . . ?
C8 C5 C6 108.5(6) . . ?
C3 C5 C6 109.5(4) . . ?
C7 C5 C6 109.0(6) . . ?
C6A C5 C7A 107.9(16) . . ?
C3 C5 C7A 109.1(9) . . ?
C8A C5 C7A 103.7(17) . . ?
N3 C9 C10 107.3(4) . . ?
N3 C9 C12 123.6(4) . . ?
C10 C9 C12 129.0(4) . . ?
C9 C10 C11 106.5(4) . . ?
N4 C11 C10 109.6(4) . . ?
N4 C11 C13 122.7(4) . . ?
C10 C11 C13 127.7(4) . . ?
C15 C13 C11 110.4(4) . . ?
C15 C13 C16 109.1(4) . . ?
C11 C13 C16 110.3(4) . . ?
C15 C13 C14 109.4(4) . . ?
C11 C13 C14 109.3(4) . . ?
C16 C13 C14 108.4(4) . . ?
N5 C17 C18 108.8(4) . . ?
N5 C17 C20 122.1(4) . . ?
C18 C17 C20 129.1(4) . . ?
C17 C18 C19 105.9(4) . . ?
N6 C19 C18 109.7(4) . . ?
N6 C19 C21 120.6(4) . . ?
C18 C19 C21 129.7(4) . . ?
C24 C21 C19 110.0(4) . . ?
C24 C21 C22 108.6(5) . . ?
C19 C21 C22 109.6(4) . . ?
C24 C21 C23 111.8(6) . . ?
C19 C21 C23 108.2(4) . . ?
C22 C21 C23 108.6(5) . . ?
C1 C2 C3 106.3(4) . . ?
Ga1 C26 Ho1 174.9(2) . . ?
C1 N1 N2 109.2(4) . . ?
C1 N1 B1 128.6(3) . . ?
N2 N1 B1 121.4(3) . . ?
C3 N2 N1 107.5(3) . . ?
C3 N2 Ho1 141.1(3) . . ?
N1 N2 Ho1 111.1(2) . . ?
C9 N3 N4 110.0(3) . . ?
C9 N3 B1 128.1(3) . . ?
N4 N3 B1 121.7(3) . . ?
C11 N4 N3 106.5(3) . . ?
C11 N4 Ho1 141.9(3) . . ?
N3 N4 Ho1 110.9(2) . . ?
C17 N5 N6 108.6(3) . . ?
C17 N5 B1 127.8(3) . . ?
N6 N5 B1 122.5(3) . . ?
C17 N5 Ho1 136.3(3) . . ?
N6 N5 Ho1 54.11(18) . . ?
B1 N5 Ho1 86.7(2) . . ?
C19 N6 N5 107.1(3) . . ?
C19 N6 Ho1 129.3(3) . . ?
N5 N6 Ho1 97.1(2) . . ?
C28 Ga1 C27 121(2) . . ?
C29A Ga1 C27A 120.8(18) . . ?
C28 Ga1 C29 111.7(13) . . ?
C27 Ga1 C29 103.8(18) . . ?
C29A Ga1 C28A 113.5(14) . . ?
C27A Ga1 C28A 106(2) . . ?
C28 Ga1 C26 111.5(10) . . ?
C27 Ga1 C26 107.3(15) . . ?
C29A Ga1 C26 109.7(7) . . ?
C27A Ga1 C26 101.5(12) . . ?
C29 Ga1 C26 99.1(12) . . ?
C28A Ga1 C26 103.2(11) . . ?
N6 Ho1 C25 129.46(19) . . ?
N6 Ho1 N2 102.08(12) . . ?
C25 Ho1 N2 128.40(19) . . ?
N6 Ho1 N4 75.50(12) . . ?
C25 Ho1 N4 113.76(17) . . ?
N2 Ho1 N4 77.82(12) . . ?
N6 Ho1 C26 85.41(13) . . ?
C25 Ho1 C26 93.53(17) . . ?
N2 Ho1 C26 87.39(13) . . ?
N4 Ho1 C26 152.60(12) . . ?
N6 Ho1 N5 28.79(11) . . ?
C25 Ho1 N5 157.67(18) . . ?
N2 Ho1 N5 73.41(11) . . ?
N4 Ho1 N5 72.09(10) . . ?
C26 Ho1 N5 81.68(12) . . ?
N3 B1 N1 109.0(3) . . ?
N3 B1 N5 109.1(3) . . ?
N1 B1 N5 110.9(3) . . ?
C102 C101 C106 120.0 . . ?
C101 C102 C103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 C107 120.3(10) . . ?
C101 C106 C107 119.7(10) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C207 114.1(14) . . ?
C206 C201 C207 125.9(14) . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C206 C205 C204 120.0 . . ?
C205 C206 C201 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 C307 109.1(13) . . ?
C306 C301 C307 130.7(13) . . ?
C304 C302 C301 120.0 . . ?
C302 C304 C303 120.0 . . ?
C305 C303 C304 120.0 . . ?
C303 C305 C306 120.0 . . ?
C305 C306 C301 120.0 . . ?
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 N1 1.342(6) . ?
C1 C2 1.381(7) . ?
C1 C4 1.487(6) . ?
C3 N2 1.334(6) . ?
C3 C2 1.392(6) . ?
C3 C5 1.503(6) . ?
C5 C6A 1.47(2) . ?
C5 C8 1.493(9) . ?
C5 C7 1.506(11) . ?
C5 C8A 1.51(3) . ?
C5 C6 1.550(9) . ?
C5 C7A 1.61(2) . ?
C9 N3 1.352(5) . ?
C9 C10 1.382(7) . ?
C9 C12 1.475(7) . ?
C10 C11 1.390(6) . ?
C11 N4 1.343(5) . ?
C11 C13 1.504(6) . ?
C13 C15 1.502(6) . ?
C13 C16 1.534(7) . ?
C13 C14 1.540(7) . ?
C17 N5 1.346(5) . ?
C17 C18 1.376(6) . ?
C17 C20 1.498(7) . ?
C18 C19 1.392(6) . ?
C19 N6 1.338(5) . ?
C19 C21 1.508(6) . ?
C21 C24 1.507(8) . ?
C21 C22 1.523(8) . ?
C21 C23 1.524(8) . ?
C25 Ho1 2.356(5) . ?
C26 Ga1 2.069(4) . ?
C26 Ho1 2.652(4) . ?
C27 Ga1 1.92(5) . ?
C28 Ga1 1.91(3) . ?
C29 Ga1 2.04(3) . ?
C27A Ga1 2.04(4) . ?
C28A Ga1 2.06(3) . ?
C29A Ga1 1.96(3) . ?
N1 N2 1.375(4) . ?
N1 B1 1.548(6) . ?
N2 Ho1 2.362(3) . ?
N3 N4 1.376(4) . ?
N3 B1 1.541(6) . ?
N4 Ho1 2.376(3) . ?
N5 N6 1.387(5) . ?
N5 B1 1.568(6) . ?
N5 Ho1 2.859(3) . ?
N6 Ho1 2.334(3) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C106 C107 1.511(19) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.41(2) . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 C307 1.49(2) . ?
C302 C304 1.3900 . ?
C304 C303 1.3900 . ?
C303 C305 1.3900 . ?
C305 C306 1.3900 . ?
