#------------------------------------------------------------------------------
#$Date: 2023-09-05 23:09:08 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062613.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_7062613
loop_
_publ_author_name
'She, Yeye'
'Lu, Yanhua'
'Jia, Chaohong'
'Li, Yahong'
'Zhang, Yi-Quan'
'Yao, Jin-lei'
_publ_section_title
;
 Organolanthanide η1- and η5-pyrrolyl half-sandwich compounds:
 synthesis, structures, and magnetic properties
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15650
_journal_page_last               15657
_journal_paper_doi               10.1039/D3NJ02225K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C48 H54 Ho2 N12 O2'
_chemical_formula_sum            'C48 H54 Ho2 N12 O2'
_chemical_formula_weight         1160.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4788(6)
_cell_length_b                   20.2131(8)
_cell_length_c                   16.9590(7)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.913
_cell_measurement_theta_min      2.952
_cell_volume                     4524.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      120.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54230
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.975
_diffrn_reflns_theta_min         4.619
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.926
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1593 before and 0.0958 after correction. The Ratio of minimum to maximum transmission is 0.5199. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_recrystallization_method block
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0380
_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)+(0.0669P)²+4.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7928
_reflns_number_total             8166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02225k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062611--7062613.cif.'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7062613
_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_max   0.251
_shelx_estimated_absorpt_t_min   0.214
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1), N10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C16(H16a,H16b), C25(H25a,H25b), C35(H35a,H35b), C41(H41a,H41b),
 C42(H42a,H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,H46b),
  C47(H47a,H47b), C48(H48a,H48b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1a), C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C10(H10a), C11(H11),
 C12(H12), C13(H13), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C36(H36), C38(H38), C39(H39), C40(H40)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.08847(2) 0.11687(2) 0.32859(2) 0.01079(8) Uani 1 1 d . . . . .
Ho2 Ho 0.30592(2) 0.06100(2) 0.23015(2) 0.01212(8) Uani 1 1 d . . . . .
O1 O 0.0382(2) 0.16141(12) 0.44868(16) 0.0184(5) Uani 1 1 d . . . . .
O2 O 0.43220(19) 0.08844(14) 0.16873(17) 0.0206(6) Uani 1 1 d . . . . .
N1 N -0.2262(3) 0.16309(18) 0.2862(2) 0.0278(8) Uani 1 1 d . . . . .
H1 H -0.195635 0.124529 0.299996 0.033 Uiso 1 1 d R . . . .
N2 N -0.0396(2) 0.19836(14) 0.24544(19) 0.0122(6) Uani 1 1 d . . . . .
N3 N 0.1582(2) 0.22624(15) 0.3673(2) 0.0155(6) Uani 1 1 d . . . . .
N4 N -0.0512(2) 0.04900(15) 0.3265(2) 0.0167(6) Uani 1 1 d . . . . .
N5 N 0.0025(2) 0.05637(14) 0.1902(2) 0.0156(6) Uani 1 1 d . . . . .
N6 N 0.1500(2) 0.14138(15) 0.2182(2) 0.0158(6) Uani 1 1 d . . . . .
N7 N 0.2619(2) 0.04994(14) 0.35399(19) 0.0125(6) Uani 1 1 d . . . . .
N8 N 0.1984(2) -0.03678(15) 0.22665(19) 0.0141(6) Uani 1 1 d . . . . .
N9 N 0.2766(2) -0.01284(15) 0.10834(19) 0.0171(6) Uani 1 1 d . . . . .
N10 N 0.4801(3) -0.11540(16) 0.1910(2) 0.0256(8) Uani 1 1 d . . . . .
H10 H 0.420235 -0.101711 0.153792 0.031 Uiso 1 1 d R . . . .
N11 N 0.4328(2) -0.02070(15) 0.3208(2) 0.0151(6) Uani 1 1 d . . . . .
N12 N 0.4427(2) 0.11724(14) 0.3429(2) 0.0162(7) Uani 1 1 d . . . . .
C1 C -0.2904(3) 0.1897(2) 0.3183(3) 0.0291(9) Uani 1 1 d . . . . .
H1A H -0.308723 0.170304 0.360819 0.035 Uiso 1 1 calc R . . . .
C2 C -0.3229(3) 0.2483(2) 0.2790(4) 0.0375(12) Uani 1 1 d . . . . .
H2 H -0.368671 0.277544 0.288473 0.045 Uiso 1 1 calc R . . . .
C3 C -0.2768(3) 0.2582(2) 0.2211(3) 0.0313(10) Uani 1 1 d . . . . .
H3 H -0.285664 0.295709 0.184920 0.038 Uiso 1 1 calc R . . . .
C4 C -0.2172(3) 0.20444(18) 0.2261(2) 0.0182(8) Uani 1 1 d . . . . .
C5 C -0.1469(3) 0.18971(19) 0.1846(2) 0.0190(8) Uani 1 1 d . . . . .
H5A H -0.157657 0.143598 0.163039 0.023 Uiso 1 1 calc R . . . .
H5B H -0.162358 0.219429 0.134373 0.023 Uiso 1 1 calc R . . . .
C6 C -0.0051(3) 0.25816(18) 0.2551(2) 0.0158(7) Uani 1 1 d . . . . .
H6 H -0.047586 0.292297 0.220415 0.019 Uiso 1 1 calc R . . . .
C7 C 0.0940(3) 0.27456(18) 0.3155(2) 0.0150(7) Uani 1 1 d . . . . .
C8 C 0.1392(3) 0.33715(19) 0.3367(3) 0.0246(9) Uani 1 1 d . . . . .
H8 H 0.110476 0.378239 0.311122 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2354(3) 0.3269(2) 0.4031(3) 0.0244(9) Uani 1 1 d . . . . .
H9 H 0.285288 0.359498 0.431473 0.029 Uiso 1 1 calc R . . . .
C10 C 0.2429(3) 0.25861(19) 0.4191(3) 0.0206(8) Uani 1 1 d . . . . .
H10A H 0.300752 0.237653 0.461451 0.025 Uiso 1 1 calc R . . . .
C11 C -0.0997(3) 0.03681(19) 0.3786(3) 0.0214(8) Uani 1 1 d . . . . .
H11 H -0.078194 0.052655 0.436114 0.026 Uiso 1 1 calc R . . . .
C12 C -0.1862(3) -0.00248(19) 0.3356(3) 0.0261(9) Uani 1 1 d . . . . .
H12 H -0.232874 -0.017043 0.358196 0.031 Uiso 1 1 calc R . . . .
C13 C -0.1904(3) -0.01583(19) 0.2545(3) 0.0238(9) Uani 1 1 d . . . . .
H13 H -0.239776 -0.041805 0.210710 0.029 Uiso 1 1 calc R . . . .
C14 C -0.1073(3) 0.01649(17) 0.2495(3) 0.0186(8) Uani 1 1 d . . . . .
C15 C -0.0765(3) 0.02183(18) 0.1807(2) 0.0192(8) Uani 1 1 d . . . . .
H15 H -0.113911 -0.000008 0.127402 0.023 Uiso 1 1 calc R . . . .
C16 C 0.0263(3) 0.0647(2) 0.1141(2) 0.0218(8) Uani 1 1 d . . . . .
H16A H -0.032737 0.083557 0.065270 0.026 Uiso 1 1 calc R . . . .
H16B H 0.042813 0.021335 0.095970 0.026 Uiso 1 1 calc R . . . .
C17 C 0.1155(3) 0.11058(19) 0.1393(2) 0.0186(8) Uani 1 1 d . . . . .
C18 C 0.1677(3) 0.1334(2) 0.0911(3) 0.0263(9) Uani 1 1 d . . . . .
H18 H 0.158656 0.119447 0.034913 0.032 Uiso 1 1 calc R . . . .
C19 C 0.2365(3) 0.1814(2) 0.1433(3) 0.0275(9) Uani 1 1 d . . . . .
H19 H 0.282434 0.206755 0.128627 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2240(3) 0.18454(19) 0.2202(3) 0.0201(8) Uani 1 1 d . . . . .
H20 H 0.261516 0.212625 0.267499 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2871(3) 0.08911(19) 0.4255(2) 0.0162(7) Uani 1 1 d . . . . .
H21 H 0.330916 0.126341 0.438209 0.019 Uiso 1 1 calc R . . . .
C22 C 0.2392(3) 0.06661(19) 0.4773(3) 0.0193(8) Uani 1 1 d . . . . .
H22 H 0.244349 0.085249 0.530369 0.023 Uiso 1 1 calc R . . . .
C23 C 0.1817(3) 0.01070(19) 0.4350(2) 0.0179(8) Uani 1 1 d . . . . .
H23 H 0.140317 -0.015617 0.453833 0.022 Uiso 1 1 calc R . . . .
C24 C 0.1976(3) 0.00182(17) 0.3606(2) 0.0154(7) Uani 1 1 d . . . . .
C25 C 0.1649(3) -0.05260(17) 0.2945(2) 0.0162(7) Uani 1 1 d . . . . .
H25A H 0.194998 -0.095123 0.322157 0.019 Uiso 1 1 calc R . . . .
H25B H 0.090263 -0.057060 0.269475 0.019 Uiso 1 1 calc R . . . .
C26 C 0.1865(3) -0.08199(19) 0.1691(2) 0.0173(7) Uani 1 1 d . . . . .
H26 H 0.151282 -0.121699 0.168942 0.021 Uiso 1 1 calc R . . . .
C27 C 0.2268(3) -0.07160(18) 0.1057(2) 0.0161(7) Uani 1 1 d . . . . .
C28 C 0.2279(3) -0.11310(19) 0.0407(3) 0.0225(9) Uani 1 1 d . . . . .
H28 H 0.198517 -0.155885 0.026472 0.027 Uiso 1 1 calc R . . . .
C29 C 0.2814(3) -0.0788(2) 0.0004(3) 0.0229(8) Uani 1 1 d . . . . .
H29 H 0.295960 -0.093687 -0.046436 0.027 Uiso 1 1 calc R . . . .
C30 C 0.3087(3) -0.0178(2) 0.0440(2) 0.0183(7) Uani 1 1 d . . . . .
H30 H 0.345309 0.015822 0.030018 0.022 Uiso 1 1 calc R . . . .
C31 C 0.5601(3) -0.1381(2) 0.1746(3) 0.0310(10) Uani 1 1 d . . . . .
H31 H 0.561904 -0.140674 0.119298 0.037 Uiso 1 1 calc R . . . .
C32 C 0.6354(3) -0.1559(2) 0.2504(3) 0.0286(10) Uani 1 1 d . . . . .
H32 H 0.699675 -0.173120 0.258241 0.034 Uiso 1 1 calc R . . . .
C33 C 0.6011(3) -0.14424(19) 0.3159(3) 0.0233(9) Uani 1 1 d . . . . .
H33 H 0.637903 -0.152756 0.375910 0.028 Uiso 1 1 calc R . . . .
C34 C 0.5049(3) -0.11840(16) 0.2777(3) 0.0169(8) Uani 1 1 d . . . . .
C35 C 0.4357(3) -0.09421(18) 0.3165(3) 0.0192(8) Uani 1 1 d . . . . .
H35A H 0.366475 -0.110876 0.281762 0.023 Uiso 1 1 calc R . . . .
H35B H 0.458082 -0.112451 0.375656 0.023 Uiso 1 1 calc R . . . .
C36 C 0.5019(3) 0.00581(19) 0.3896(2) 0.0171(8) Uani 1 1 d . . . . .
H36 H 0.548254 -0.022356 0.432469 0.021 Uiso 1 1 calc R . . . .
C37 C 0.5108(3) 0.0753(2) 0.4030(2) 0.0178(7) Uani 1 1 d . . . . .
C38 C 0.5823(3) 0.1110(2) 0.4706(3) 0.0251(9) Uani 1 1 d . . . . .
H38 H 0.636949 0.093506 0.519649 0.030 Uiso 1 1 calc R . . . .
C39 C 0.5580(3) 0.1776(2) 0.4521(3) 0.0286(9) Uani 1 1 d . . . . .
H39 H 0.592388 0.214636 0.486006 0.034 Uiso 1 1 calc R . . . .
C40 C 0.4723(3) 0.1787(2) 0.3732(3) 0.0212(8) Uani 1 1 d . . . . .
H40 H 0.439302 0.217980 0.344616 0.025 Uiso 1 1 calc R . . . .
C41 C 0.0799(4) 0.1397(3) 0.5366(3) 0.0424(13) Uani 1 1 d . . . . .
H41A H 0.148306 0.158718 0.568534 0.051 Uiso 1 1 calc R . . . .
H41B H 0.085294 0.090846 0.539568 0.051 Uiso 1 1 calc R . . . .
C42 C 0.0085(5) 0.1635(3) 0.5748(4) 0.0608(19) Uani 1 1 d . . . . .
H42A H -0.046492 0.131079 0.564769 0.073 Uiso 1 1 calc R . . . .
H42B H 0.044834 0.171453 0.637738 0.073 Uiso 1 1 calc R . . . .
C43 C -0.0324(4) 0.2268(2) 0.5271(3) 0.0328(10) Uani 1 1 d . . . . .
H43A H -0.003119 0.265329 0.565196 0.039 Uiso 1 1 calc R . . . .
H43B H -0.107102 0.228308 0.506224 0.039 Uiso 1 1 calc R . . . .
C44 C -0.0020(3) 0.2272(2) 0.4515(3) 0.0268(9) Uani 1 1 d . . . . .
H44A H -0.061462 0.236649 0.396809 0.032 Uiso 1 1 calc R . . . .
H44B H 0.050159 0.261431 0.459998 0.032 Uiso 1 1 calc R . . . .
C45 C 0.5291(3) 0.0551(2) 0.2021(4) 0.0331(11) Uani 1 1 d . . . . .
H45A H 0.520865 0.007427 0.210738 0.040 Uiso 1 1 calc R . . . .
H45B H 0.575406 0.074707 0.257897 0.040 Uiso 1 1 calc R . . . .
C46 C 0.5696(3) 0.0653(2) 0.1339(3) 0.0339(11) Uani 1 1 d . . . . .
H46A H 0.544683 0.030460 0.088984 0.041 Uiso 1 1 calc R . . . .
H46B H 0.644592 0.065138 0.159845 0.041 Uiso 1 1 calc R . . . .
C47 C 0.5287(3) 0.1324(3) 0.0964(3) 0.0431(13) Uani 1 1 d . . . . .
H47A H 0.497891 0.130878 0.032420 0.052 Uiso 1 1 calc R . . . .
H47B H 0.583127 0.166036 0.115862 0.052 Uiso 1 1 calc R . . . .
C48 C 0.4496(3) 0.1478(2) 0.1306(3) 0.0352(11) Uani 1 1 d . . . . .
H48A H 0.473886 0.183431 0.174356 0.042 Uiso 1 1 calc R . . . .
H48B H 0.385982 0.162572 0.082863 0.042 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 0.0148 0.0070 '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'
Ho Ho -7.8226 12.0966 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
O1 Ho1 N7 125.91(9) . . ?
O1 Ho1 C21 99.54(10) . . ?
O1 Ho1 C22 77.39(10) . . ?
O1 Ho1 C23 88.65(10) . . ?
O1 Ho1 C24 117.71(10) . . ?
N2 Ho1 O1 80.10(9) . . ?
N2 Ho1 N5 79.63(9) . . ?
N2 Ho1 N7 148.81(9) . . ?
N2 Ho1 C21 148.12(10) . . ?
N2 Ho1 C22 154.25(11) . . ?
N2 Ho1 C23 161.30(10) . . ?
N2 Ho1 C24 157.64(10) . . ?
N3 Ho1 O1 71.84(9) . . ?
N3 Ho1 N2 70.89(10) . . ?
N3 Ho1 N4 140.86(10) . . ?
N3 Ho1 N5 134.57(10) . . ?
N3 Ho1 N6 77.13(10) . . ?
N3 Ho1 N7 99.01(9) . . ?
N3 Ho1 C21 78.68(11) . . ?
N3 Ho1 C22 90.19(11) . . ?
N3 Ho1 C23 119.74(11) . . ?
N3 Ho1 C24 125.64(10) . . ?
N4 Ho1 O1 72.97(10) . . ?
N4 Ho1 N2 86.72(10) . . ?
N4 Ho1 N5 67.49(11) . . ?
N4 Ho1 N6 131.99(11) . . ?
N4 Ho1 N7 115.39(9) . . ?
N4 Ho1 C21 123.98(11) . . ?
N4 Ho1 C22 98.41(11) . . ?
N4 Ho1 C23 75.67(10) . . ?
N4 Ho1 C24 86.12(10) . . ?
N5 Ho1 O1 136.22(9) . . ?
N5 Ho1 N7 88.63(9) . . ?
N5 Ho1 C21 117.67(10) . . ?
N5 Ho1 C22 125.69(10) . . ?
N5 Ho1 C23 98.92(10) . . ?
N5 Ho1 C24 78.06(10) . . ?
N6 Ho1 O1 147.65(9) . . ?
N6 Ho1 N2 81.37(10) . . ?
N6 Ho1 N5 64.66(10) . . ?
N6 Ho1 N7 67.51(9) . . ?
N6 Ho1 C21 82.87(10) . . ?
N6 Ho1 C22 112.07(11) . . ?
N6 Ho1 C23 115.09(10) . . ?
N6 Ho1 C24 87.79(10) . . ?
N7 Ho1 C22 48.89(10) . . ?
N7 Ho1 C23 48.87(10) . . ?
N7 Ho1 C24 29.31(10) . . ?
C21 Ho1 N7 29.05(10) . . ?
C21 Ho1 C22 29.59(11) . . ?
C21 Ho1 C23 48.39(11) . . ?
C21 Ho1 C24 47.49(11) . . ?
C22 Ho1 C23 29.56(11) . . ?
C24 Ho1 C22 48.04(11) . . ?
C24 Ho1 C23 29.07(11) . . ?
O2 Ho2 N6 124.11(9) . . ?
O2 Ho2 C17 115.01(10) . . ?
O2 Ho2 C18 85.73(11) . . ?
O2 Ho2 C19 75.85(10) . . ?
O2 Ho2 C20 98.25(10) . . ?
N6 Ho2 C17 29.08(10) . . ?
N6 Ho2 C18 48.74(10) . . ?
N6 Ho2 C19 48.40(10) . . ?
N6 Ho2 C20 29.09(10) . . ?
N7 Ho2 O2 150.33(9) . . ?
N7 Ho2 N6 67.48(9) . . ?
N7 Ho2 N8 64.43(10) . . ?
N7 Ho2 N11 78.14(10) . . ?
N7 Ho2 C17 87.65(10) . . ?
N7 Ho2 C18 115.05(11) . . ?
N7 Ho2 C19 111.51(11) . . ?
N7 Ho2 C20 82.95(11) . . ?
N8 Ho2 O2 135.81(9) . . ?
N8 Ho2 N6 88.91(9) . . ?
N8 Ho2 C17 78.63(10) . . ?
N8 Ho2 C18 99.83(12) . . ?
N8 Ho2 C19 125.96(11) . . ?
N8 Ho2 C20 118.00(10) . . ?
N9 Ho2 O2 71.74(9) . . ?
N9 Ho2 N6 116.88(9) . . ?
N9 Ho2 N7 130.99(10) . . ?
N9 Ho2 N8 66.85(10) . . ?
N9 Ho2 N11 86.79(10) . . ?
N9 Ho2 C17 87.89(10) . . ?
N9 Ho2 C18 77.96(12) . . ?
N9 Ho2 C19 100.72(12) . . ?
N9 Ho2 C20 125.81(11) . . ?
N11 Ho2 O2 85.65(9) . . ?
N11 Ho2 N6 145.57(10) . . ?
N11 Ho2 N8 77.49(9) . . ?
N11 Ho2 C17 155.71(11) . . ?
N11 Ho2 C18 164.22(11) . . ?
N11 Ho2 C19 156.50(11) . . ?
N11 Ho2 C20 146.85(11) . . ?
N12 Ho2 O2 73.87(10) . . ?
N12 Ho2 N6 99.46(10) . . ?
N12 Ho2 N7 77.30(10) . . ?
N12 Ho2 N8 134.04(10) . . ?
N12 Ho2 N9 139.77(10) . . ?
N12 Ho2 N11 70.31(10) . . ?
N12 Ho2 C17 125.86(11) . . ?
N12 Ho2 C18 119.60(12) . . ?
N12 Ho2 C19 90.43(12) . . ?
N12 Ho2 C20 79.15(11) . . ?
C17 Ho2 C18 29.28(12) . . ?
C17 Ho2 C19 47.68(12) . . ?
C17 Ho2 C20 47.24(12) . . ?
C18 Ho2 C19 29.17(13) . . ?
C20 Ho2 C18 47.91(13) . . ?
C20 Ho2 C19 28.97(12) . . ?
C41 O1 Ho1 125.4(2) . . ?
C41 O1 C44 104.4(3) . . ?
C44 O1 Ho1 125.9(2) . . ?
C45 O2 Ho2 119.4(2) . . ?
C48 O2 Ho2 131.7(3) . . ?
C48 O2 C45 104.1(3) . . ?
C1 N1 H1 126.5 . . ?
C1 N1 C4 110.3(4) . . ?
C4 N1 H1 123.2 . . ?
C5 N2 Ho1 130.7(2) . . ?
C6 N2 Ho1 113.3(2) . . ?
C6 N2 C5 116.0(3) . . ?
C7 N3 Ho1 112.2(2) . . ?
C10 N3 Ho1 142.3(3) . . ?
C10 N3 C7 105.4(3) . . ?
C11 N4 Ho1 137.9(3) . . ?
C11 N4 C14 105.5(3) . . ?
C14 N4 Ho1 116.3(2) . . ?
C15 N5 Ho1 117.3(3) . . ?
C15 N5 C16 117.7(3) . . ?
C16 N5 Ho1 124.4(2) . . ?
Ho1 N6 Ho2 112.11(11) . . ?
C17 N6 Ho1 123.8(2) . . ?
C17 N6 Ho2 76.1(2) . . ?
C17 N6 C20 106.3(3) . . ?
C20 N6 Ho1 129.8(3) . . ?
C20 N6 Ho2 76.24(19) . . ?
Ho2 N7 Ho1 111.57(10) . . ?
C21 N7 Ho1 75.24(18) . . ?
C21 N7 Ho2 129.9(2) . . ?
C21 N7 C24 106.2(3) . . ?
C24 N7 Ho1 75.80(18) . . ?
C24 N7 Ho2 123.8(2) . . ?
C25 N8 Ho2 124.1(2) . . ?
C26 N8 Ho2 117.7(2) . . ?
C26 N8 C25 117.1(3) . . ?
C27 N9 Ho2 117.4(2) . . ?
C30 N9 Ho2 136.9(2) . . ?
C30 N9 C27 104.9(3) . . ?
C31 N10 H10 128.4 . . ?
C34 N10 H10 122.1 . . ?
C34 N10 C31 109.4(4) . . ?
C35 N11 Ho2 131.6(2) . . ?
C36 N11 Ho2 112.5(2) . . ?
C36 N11 C35 115.3(3) . . ?
C37 N12 Ho2 113.8(2) . . ?
C40 N12 Ho2 140.4(3) . . ?
C40 N12 C37 105.4(3) . . ?
N1 C1 H1A 126.1 . . ?
C2 C1 N1 107.9(4) . . ?
C2 C1 H1A 126.1 . . ?
C1 C2 H2 126.3 . . ?
C1 C2 C3 107.5(4) . . ?
C3 C2 H2 126.3 . . ?
C2 C3 H3 125.9 . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C3 106.3(4) . . ?
N1 C4 C5 121.7(3) . . ?
C3 C4 C5 131.9(4) . . ?
N2 C5 C4 111.9(3) . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N2 C6 H6 118.9 . . ?
N2 C6 C7 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
N3 C7 C6 120.7(3) . . ?
N3 C7 C8 110.6(3) . . ?
C8 C7 C6 128.6(3) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 C7 106.1(3) . . ?
C9 C8 H8 126.9 . . ?
C8 C9 H9 127.0 . . ?
C8 C9 C10 105.9(3) . . ?
C10 C9 H9 127.0 . . ?
N3 C10 C9 112.0(3) . . ?
N3 C10 H10A 124.0 . . ?
C9 C10 H10A 124.0 . . ?
N4 C11 H11 124.6 . . ?
N4 C11 C12 110.7(4) . . ?
C12 C11 H11 124.6 . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 106.9(4) . . ?
C13 C12 H12 126.5 . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.4(4) . . ?
C14 C13 H13 126.8 . . ?
N4 C14 C13 110.4(4) . . ?
N4 C14 C15 118.6(3) . . ?
C13 C14 C15 131.0(4) . . ?
N5 C15 C14 120.1(3) . . ?
N5 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N5 C16 H16A 110.2 . . ?
N5 C16 H16B 110.2 . . ?
N5 C16 C17 107.7(3) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
N6 C17 Ho2 74.8(2) . . ?
N6 C17 C16 119.0(3) . . ?
N6 C17 C18 110.6(4) . . ?
C16 C17 Ho2 118.9(2) . . ?
C18 C17 Ho2 77.8(2) . . ?
C18 C17 C16 130.1(4) . . ?
Ho2 C18 H18 116.5 . . ?
C17 C18 Ho2 72.9(2) . . ?
C17 C18 H18 127.1 . . ?
C17 C18 C19 105.8(4) . . ?
C19 C18 Ho2 75.8(2) . . ?
C19 C18 H18 127.1 . . ?
Ho2 C19 H19 117.8 . . ?
C18 C19 Ho2 75.0(2) . . ?
C18 C19 H19 126.6 . . ?
C20 C19 Ho2 72.8(2) . . ?
C20 C19 C18 106.8(4) . . ?
C20 C19 H19 126.6 . . ?
Ho2 C20 H20 114.2 . . ?
N6 C20 Ho2 74.7(2) . . ?
N6 C20 C19 110.5(4) . . ?
N6 C20 H20 124.8 . . ?
C19 C20 Ho2 78.3(2) . . ?
C19 C20 H20 124.8 . . ?
Ho1 C21 H21 114.5 . . ?
N7 C21 Ho1 75.71(18) . . ?
N7 C21 H21 124.8 . . ?
N7 C21 C22 110.4(3) . . ?
C22 C21 Ho1 76.9(2) . . ?
C22 C21 H21 124.8 . . ?
Ho1 C22 H22 116.4 . . ?
C21 C22 Ho1 73.6(2) . . ?
C21 C22 H22 126.8 . . ?
C21 C22 C23 106.3(3) . . ?
C23 C22 Ho1 75.6(2) . . ?
C23 C22 H22 126.8 . . ?
Ho1 C23 H23 116.5 . . ?
C22 C23 Ho1 74.9(2) . . ?
C22 C23 H23 126.8 . . ?
C24 C23 Ho1 74.1(2) . . ?
C24 C23 C22 106.5(3) . . ?
C24 C23 H23 126.8 . . ?
N7 C24 Ho1 74.89(18) . . ?
N7 C24 C23 110.7(3) . . ?
N7 C24 C25 118.1(3) . . ?
C23 C24 Ho1 76.8(2) . . ?
C23 C24 C25 131.0(3) . . ?
C25 C24 Ho1 119.7(2) . . ?
N8 C25 C24 108.9(3) . . ?
N8 C25 H25A 109.9 . . ?
N8 C25 H25B 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N8 C26 H26 120.3 . . ?
N8 C26 C27 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
N9 C27 C26 118.0(3) . . ?
N9 C27 C28 111.7(3) . . ?
C28 C27 C26 130.3(4) . . ?
C27 C28 H28 127.0 . . ?
C27 C28 C29 106.0(3) . . ?
C29 C28 H28 127.0 . . ?
C28 C29 H29 127.3 . . ?
C30 C29 C28 105.5(3) . . ?
C30 C29 H29 127.3 . . ?
N9 C30 C29 111.9(3) . . ?
N9 C30 H30 124.0 . . ?
C29 C30 H30 124.0 . . ?
N10 C31 H31 125.8 . . ?
C32 C31 N10 108.3(4) . . ?
C32 C31 H31 125.8 . . ?
C31 C32 H32 126.4 . . ?
C31 C32 C33 107.3(4) . . ?
C33 C32 H32 126.4 . . ?
C32 C33 H33 126.0 . . ?
C34 C33 C32 108.0(4) . . ?
C34 C33 H33 126.0 . . ?
N10 C34 C33 107.0(4) . . ?
N10 C34 C35 122.3(3) . . ?
C33 C34 C35 130.6(4) . . ?
N11 C35 C34 112.8(3) . . ?
N11 C35 H35A 109.0 . . ?
N11 C35 H35B 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N11 C36 H36 118.8 . . ?
N11 C36 C37 122.5(3) . . ?
C37 C36 H36 118.8 . . ?
N12 C37 C36 119.9(3) . . ?
N12 C37 C38 110.8(3) . . ?
C38 C37 C36 129.3(4) . . ?
C37 C38 H38 126.8 . . ?
C37 C38 C39 106.4(4) . . ?
C39 C38 H38 126.8 . . ?
C38 C39 H39 127.1 . . ?
C38 C39 C40 105.8(4) . . ?
C40 C39 H39 127.1 . . ?
N12 C40 C39 111.6(4) . . ?
N12 C40 H40 124.2 . . ?
C39 C40 H40 124.2 . . ?
O1 C41 H41A 110.5 . . ?
O1 C41 H41B 110.5 . . ?
O1 C41 C42 106.3(4) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C41 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
C43 C42 C41 103.2(4) . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C42 C43 C44 105.9(3) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
O1 C44 C43 106.3(3) . . ?
O1 C44 H44A 110.5 . . ?
O1 C44 H44B 110.5 . . ?
C43 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
O2 C45 H45A 110.8 . . ?
O2 C45 H45B 110.8 . . ?
O2 C45 C46 104.9(4) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
C45 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C45 C46 C47 103.6(4) . . ?
H46A C46 H46B 109.0 . . ?
C47 C46 H46A 111.0 . . ?
C47 C46 H46B 111.0 . . ?
C46 C47 H47A 110.8 . . ?
C46 C47 H47B 110.8 . . ?
C46 C47 C48 104.6(4) . . ?
H47A C47 H47B 108.9 . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
O2 C48 C47 107.6(4) . . ?
O2 C48 H48A 110.2 . . ?
O2 C48 H48B 110.2 . . ?
C47 C48 H48A 110.2 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
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
Ho1 O1 2.589(3) . ?
Ho1 N2 2.447(3) . ?
Ho1 N3 2.407(3) . ?
Ho1 N4 2.432(3) . ?
Ho1 N5 2.481(3) . ?
Ho1 N6 2.432(3) . ?
Ho1 N7 2.726(3) . ?
Ho1 C21 2.721(3) . ?
Ho1 C22 2.762(4) . ?
Ho1 C23 2.771(4) . ?
Ho1 C24 2.738(3) . ?
Ho2 O2 2.510(3) . ?
Ho2 N6 2.720(3) . ?
Ho2 N7 2.443(3) . ?
Ho2 N8 2.501(3) . ?
Ho2 N9 2.440(3) . ?
Ho2 N11 2.478(3) . ?
Ho2 N12 2.399(3) . ?
Ho2 C17 2.736(4) . ?
Ho2 C18 2.798(4) . ?
Ho2 C19 2.809(4) . ?
Ho2 C20 2.740(4) . ?
O1 C41 1.429(5) . ?
O1 C44 1.461(5) . ?
O2 C45 1.446(5) . ?
O2 C48 1.433(5) . ?
N1 H1 0.8794 . ?
N1 C1 1.364(6) . ?
N1 C4 1.366(5) . ?
N2 C5 1.480(4) . ?
N2 C6 1.292(5) . ?
N3 C7 1.385(5) . ?
N3 C10 1.348(5) . ?
N4 C11 1.358(5) . ?
N4 C14 1.387(5) . ?
N5 C15 1.292(5) . ?
N5 C16 1.474(5) . ?
N6 C17 1.370(5) . ?
N6 C20 1.372(5) . ?
N7 C21 1.366(5) . ?
N7 C24 1.383(5) . ?
N8 C25 1.456(5) . ?
N8 C26 1.295(5) . ?
N9 C27 1.381(5) . ?
N9 C30 1.353(5) . ?
N10 H10 0.8807 . ?
N10 C31 1.376(5) . ?
N10 C34 1.364(5) . ?
N11 C35 1.489(5) . ?
N11 C36 1.300(5) . ?
N12 C37 1.379(5) . ?
N12 C40 1.346(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.345(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(5) . ?
C4 C5 1.485(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.417(5) . ?
C7 C8 1.402(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(6) . ?
C10 H10A 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.407(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(5) . ?
C14 C15 1.414(6) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(6) . ?
C17 C18 1.400(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.401(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.412(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 C25 1.501(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.436(5) . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.409(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.350(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(5) . ?
C34 C35 1.489(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 0.9500 . ?
C36 C37 1.421(5) . ?
C37 C38 1.390(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(5) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.507(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.499(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.518(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.510(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.511(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.513(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
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
Ho1 O1 C41 C42 -163.7(4) . . . . ?
Ho1 O1 C44 C43 172.7(3) . . . . ?
Ho1 N2 C5 C4 100.1(3) . . . . ?
Ho1 N2 C6 C7 -6.7(4) . . . . ?
Ho1 N3 C7 C6 6.8(4) . . . . ?
Ho1 N3 C7 C8 -176.8(3) . . . . ?
Ho1 N3 C10 C9 174.4(3) . . . . ?
Ho1 N4 C11 C12 172.3(3) . . . . ?
Ho1 N4 C14 C13 -174.7(2) . . . . ?
Ho1 N4 C14 C15 3.6(4) . . . . ?
Ho1 N5 C15 C14 -3.6(4) . . . . ?
Ho1 N5 C16 C17 4.8(4) . . . . ?
Ho1 N6 C17 Ho2 -107.5(2) . . . . ?
Ho1 N6 C17 C16 7.5(4) . . . . ?
Ho1 N6 C17 C18 -177.9(2) . . . . ?
Ho1 N6 C20 Ho2 107.5(2) . . . . ?
Ho1 N6 C20 C19 178.4(2) . . . . ?
Ho1 N7 C21 C22 69.8(3) . . . . ?
Ho1 N7 C24 C23 -69.3(3) . . . . ?
Ho1 N7 C24 C25 115.9(3) . . . . ?
Ho1 C21 C22 C23 69.1(2) . . . . ?
Ho1 C22 C23 C24 67.9(2) . . . . ?
Ho1 C23 C24 N7 68.0(2) . . . . ?
Ho1 C23 C24 C25 -118.1(4) . . . . ?
Ho1 C24 C25 N8 79.4(3) . . . . ?
Ho2 O2 C45 C46 161.8(3) . . . . ?
Ho2 O2 C48 C47 -173.8(3) . . . . ?
Ho2 N6 C17 C16 115.0(3) . . . . ?
Ho2 N6 C17 C18 -70.3(3) . . . . ?
Ho2 N6 C20 C19 70.9(3) . . . . ?
Ho2 N7 C21 Ho1 106.0(2) . . . . ?
Ho2 N7 C21 C22 175.8(2) . . . . ?
Ho2 N7 C24 Ho1 -106.67(19) . . . . ?
Ho2 N7 C24 C23 -175.9(2) . . . . ?
Ho2 N7 C24 C25 9.3(4) . . . . ?
Ho2 N8 C25 C24 4.9(4) . . . . ?
Ho2 N8 C26 C27 -5.6(4) . . . . ?
Ho2 N9 C27 C26 6.5(4) . . . . ?
Ho2 N9 C27 C28 -171.3(2) . . . . ?
Ho2 N9 C30 C29 168.5(3) . . . . ?
Ho2 N11 C35 C34 102.5(3) . . . . ?
Ho2 N11 C36 C37 -8.8(4) . . . . ?
Ho2 N12 C37 C36 6.6(4) . . . . ?
Ho2 N12 C37 C38 -174.3(3) . . . . ?
Ho2 N12 C40 C39 171.7(3) . . . . ?
Ho2 C17 C18 C19 -69.4(3) . . . . ?
Ho2 C18 C19 C20 -66.3(3) . . . . ?
Ho2 C19 C20 N6 -68.6(3) . . . . ?
O1 C41 C42 C43 -31.9(6) . . . . ?
O2 C45 C46 C47 32.4(5) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
N1 C4 C5 N2 -71.6(4) . . . . ?
N2 C6 C7 N3 0.0(6) . . . . ?
N2 C6 C7 C8 -175.8(4) . . . . ?
N3 C7 C8 C9 0.8(5) . . . . ?
N4 C11 C12 C13 0.9(4) . . . . ?
N4 C14 C15 N5 0.1(5) . . . . ?
N5 C16 C17 Ho2 80.5(3) . . . . ?
N5 C16 C17 N6 -7.4(4) . . . . ?
N5 C16 C17 C18 179.1(4) . . . . ?
N6 C17 C18 Ho2 68.4(3) . . . . ?
N6 C17 C18 C19 -0.9(4) . . . . ?
N7 C21 C22 Ho1 -69.1(2) . . . . ?
N7 C21 C22 C23 0.0(4) . . . . ?
N7 C24 C25 N8 -8.6(4) . . . . ?
N8 C26 C27 N9 -0.5(5) . . . . ?
N8 C26 C27 C28 176.8(4) . . . . ?
N9 C27 C28 C29 0.1(4) . . . . ?
N10 C31 C32 C33 0.2(5) . . . . ?
N10 C34 C35 N11 -75.2(4) . . . . ?
N11 C36 C37 N12 1.8(6) . . . . ?
N11 C36 C37 C38 -177.1(4) . . . . ?
N12 C37 C38 C39 0.1(5) . . . . ?
C1 N1 C4 C3 0.3(5) . . . . ?
C1 N1 C4 C5 176.1(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 N1 -0.5(5) . . . . ?
C2 C3 C4 C5 -175.7(4) . . . . ?
C3 C4 C5 N2 103.0(5) . . . . ?
C4 N1 C1 C2 0.0(5) . . . . ?
C5 N2 C6 C7 175.5(3) . . . . ?
C6 N2 C5 C4 -82.6(4) . . . . ?
C6 C7 C8 C9 176.8(4) . . . . ?
C7 N3 C10 C9 0.5(4) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 N3 0.0(5) . . . . ?
C10 N3 C7 C6 -177.2(3) . . . . ?
C10 N3 C7 C8 -0.8(4) . . . . ?
C11 N4 C14 C13 -0.1(4) . . . . ?
C11 N4 C14 C15 178.2(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 N4 0.7(4) . . . . ?
C12 C13 C14 C15 -177.4(4) . . . . ?
C13 C14 C15 N5 178.0(4) . . . . ?
C14 N4 C11 C12 -0.5(4) . . . . ?
C15 N5 C16 C17 175.6(3) . . . . ?
C16 N5 C15 C14 -175.1(3) . . . . ?
C16 C17 C18 Ho2 -117.7(4) . . . . ?
C16 C17 C18 C19 173.0(4) . . . . ?
C17 N6 C20 Ho2 -70.8(2) . . . . ?
C17 N6 C20 C19 0.1(4) . . . . ?
C17 C18 C19 Ho2 67.3(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 Ho2 67.8(3) . . . . ?
C18 C19 C20 N6 -0.7(4) . . . . ?
C20 N6 C17 Ho2 70.9(2) . . . . ?
C20 N6 C17 C16 -174.2(3) . . . . ?
C20 N6 C17 C18 0.5(4) . . . . ?
C21 N7 C24 Ho1 69.7(2) . . . . ?
C21 N7 C24 C23 0.4(4) . . . . ?
C21 N7 C24 C25 -174.4(3) . . . . ?
C21 C22 C23 Ho1 -67.7(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 Ho1 -68.5(2) . . . . ?
C22 C23 C24 N7 -0.4(4) . . . . ?
C22 C23 C24 C25 173.5(3) . . . . ?
C23 C24 C25 N8 177.9(3) . . . . ?
C24 N7 C21 Ho1 -70.1(2) . . . . ?
C24 N7 C21 C22 -0.3(4) . . . . ?
C25 N8 C26 C27 -174.0(3) . . . . ?
C26 N8 C25 C24 172.5(3) . . . . ?
C26 C27 C28 C29 -177.3(4) . . . . ?
C27 N9 C30 C29 -0.5(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 N9 0.6(4) . . . . ?
C30 N9 C27 C26 178.0(3) . . . . ?
C30 N9 C27 C28 0.2(4) . . . . ?
C31 N10 C34 C33 -1.0(4) . . . . ?
C31 N10 C34 C35 177.0(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C32 C33 C34 N10 1.1(4) . . . . ?
C32 C33 C34 C35 -176.6(4) . . . . ?
C33 C34 C35 N11 102.2(4) . . . . ?
C34 N10 C31 C32 0.4(5) . . . . ?
C35 N11 C36 C37 178.9(3) . . . . ?
C36 N11 C35 C34 -87.0(4) . . . . ?
C36 C37 C38 C39 179.0(4) . . . . ?
C37 N12 C40 C39 -0.3(4) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C39 C40 N12 0.4(5) . . . . ?
C40 N12 C37 C36 -178.9(3) . . . . ?
C40 N12 C37 C38 0.1(4) . . . . ?
C41 O1 C44 C43 -29.5(4) . . . . ?
C41 C42 C43 C44 12.9(6) . . . . ?
C42 C43 C44 O1 9.6(5) . . . . ?
C44 O1 C41 C42 38.5(6) . . . . ?
C45 O2 C48 C47 31.9(5) . . . . ?
C45 C46 C47 C48 -12.7(5) . . . . ?
C46 C47 C48 O2 -11.2(5) . . . . ?
C48 O2 C45 C46 -40.0(5) . . . . ?
