#------------------------------------------------------------------------------
#$Date: 2020-03-21 04:53:02 +0200 (Sat, 21 Mar 2020) $
#$Revision: 249597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240147.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_7240147
loop_
_publ_author_name
'Hao, Xiaoyun'
'Shi, Jingwen'
'Dou, Yong'
'Cao, Tong'
'Zhou, Zhen'
'Yang, Lu'
'Li, Dacheng'
'Liu, Qingyun'
'Jiang, Jianzhuang'
'Zhang, Daopeng'
_publ_section_title
;
 Heterobimetallic complexes from 0D cluster to 3D network based-on various
 polycyanometallates and [Cu(dmpn)2]2+(dmpn =
 2,2-dimethyl-1,3-diaminopropane): synthesis, crystal structures and
 magnetic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00235F
_journal_year                    2020
_chemical_formula_sum            'C30 H63 Cu2 Mo N17 O2'
_chemical_formula_weight         916.99
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.530(14)
_cell_angle_beta                 101.926(12)
_cell_angle_gamma                106.101(13)
_cell_formula_units_Z            2
_cell_length_a                   9.4783(13)
_cell_length_b                   16.388(3)
_cell_length_c                   16.592(2)
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.358
_cell_measurement_theta_min      2.657
_cell_volume                     2161.9(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.954
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS '(Bruker,  2004)'
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7606
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5873
_reflns_number_total             7606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00235f2.cif
_cod_data_source_block           Mo
_cod_original_cell_volume        2161.9(6)
_cod_database_code               7240147
_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   0.629
_shelx_estimated_absorpt_t_max   0.703
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
Mo1 Mo 0.54729(4) 0.80463(2) 0.69615(2) 0.02442(11) Uani 1 1 d . . . . .
Cu1 Cu 0.19992(6) 0.94071(4) 0.87077(3) 0.04112(17) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0397(2) Uani 1 2 d S . P . .
Cu3 Cu 0.4952(2) 1.00701(12) 0.52781(8) 0.0522(4) Uani 0.5 1 d . . P . .
N1 N 0.4424(4) 0.9435(3) 0.8552(2) 0.0472(10) Uani 1 1 d . . . . .
N2 N 0.1678(4) 0.6740(3) 0.6254(2) 0.0529(11) Uani 1 1 d . . . . .
N3 N 0.3904(8) 0.9217(4) 0.6060(3) 0.094(2) Uani 1 1 d . . . . .
N4 N 0.8799(5) 0.9429(3) 0.8733(2) 0.0522(11) Uani 1 1 d . . . . .
N5 N 0.8069(5) 0.9031(3) 0.6173(2) 0.0487(10) Uani 1 1 d . . . . .
N6 N 0.4163(4) 0.6595(3) 0.4712(2) 0.0426(9) Uani 1 1 d . . . . .
N7 N 0.7397(5) 0.6615(3) 0.6665(2) 0.0483(11) Uani 1 1 d . . . . .
N8 N 0.5197(6) 0.7157(4) 0.8447(3) 0.0677(13) Uani 1 1 d . . . . .
N9 N 0.1579(5) 0.9612(3) 0.7550(2) 0.0503(11) Uani 1 1 d . . . . .
H9A H 0.1706 0.9155 0.7112 0.060 Uiso 1 1 calc R U . . .
H9B H 0.0577 0.9528 0.7359 0.060 Uiso 1 1 calc R U . . .
N10 N 0.2417(5) 1.0800(3) 0.9510(2) 0.0585(12) Uani 1 1 d . . . . .
H10A H 0.1494 1.0819 0.9551 0.070 Uiso 0.839(6) 1 d R U P A 1
H10B H 0.3030 1.0958 1.0081 0.070 Uiso 0.839(6) 1 d R U P A 1
H10C H 0.2017 1.0836 0.9973 0.070 Uiso 0.161(6) 1 d R U P A 2
H10D H 0.3458 1.1155 0.9773 0.070 Uiso 0.161(6) 1 d R U P A 2
N11 N 0.2339(5) 0.9252(3) 0.9864(2) 0.0569(12) Uani 1 1 d . . . . .
H11A H 0.3200 0.9744 1.0287 0.068 Uiso 1 1 calc R U . . .
H11B H 0.1548 0.9314 1.0056 0.068 Uiso 1 1 calc R U . . .
N12 N 0.0838(4) 0.7985(2) 0.7908(2) 0.0410(9) Uani 1 1 d . . . . .
H12A H -0.0176 0.7864 0.7801 0.049 Uiso 1 1 calc R U . . .
H12B H 0.0977 0.7856 0.7367 0.049 Uiso 1 1 calc R U . . .
N13 N 0.0174(4) 0.5487(3) 0.4052(2) 0.0450(9) Uani 1 1 d . . . . .
H13A H 0.0786 0.6115 0.4364 0.054 Uiso 1 1 d R U . . .
H13B H 0.0697 0.5204 0.3718 0.054 Uiso 1 1 d R U . . .
N14 N -0.2003(4) 0.5218(2) 0.5035(2) 0.0397(9) Uani 1 1 d . . . . .
H14A H -0.2558 0.4773 0.5179 0.048 Uiso 1 1 d R U . . .
H14B H -0.1720 0.5788 0.5524 0.048 Uiso 1 1 d R U . . .
N15 N 0.7118(11) 1.0751(8) 0.6237(8) 0.074(3) Uani 0.5 1 d . . P B 1
H15A H 0.7408 1.0304 0.6341 0.089 Uiso 0.5 1 d R U P B 1
H15B H 0.7794 1.1024 0.6002 0.089 Uiso 0.5 1 d R U P B 1
N16 N 0.4770(15) 1.1370(10) 0.5618(8) 0.049(3) Uani 0.5 1 d . . P B 1
H16A H 0.5217 1.1619 0.5277 0.059 Uiso 0.5 1 d R U P B 1
H16B H 0.3737 1.1250 0.5405 0.059 Uiso 0.5 1 d R U P B 1
N17 N 0.2733(11) 0.9388(7) 0.4379(6) 0.048(2) Uani 0.5 1 d . . P B 2
H17A H 0.2081 0.9502 0.4699 0.058 Uiso 0.5 1 d R U P B 2
H17B H 0.2646 0.9654 0.3981 0.058 Uiso 0.5 1 d R U P B 2
N18 N 0.5729(12) 0.9141(8) 0.4399(8) 0.058(3) Uani 0.5 1 d . . P B 2
H18A H 0.6030 0.9422 0.4042 0.069 Uiso 0.5 1 d R U P B 2
H18B H 0.6605 0.9152 0.4759 0.069 Uiso 0.5 1 d R U P B 2
O1 O 0.7693(4) 0.5058(2) 0.7044(2) 0.0582(10) Uani 1 1 d . . . . .
H1OH H 0.7146 0.5394 0.7110 0.070 Uiso 1 1 d R U . . .
H10I H 0.8308 0.5219 0.7578 0.070 Uiso 1 1 d R U . . .
O2 O 0.0387(8) 0.9268(5) 0.5147(4) 0.177(3) Uani 1 1 d . . . . .
H202 H -0.0261 0.8976 0.5337 0.212 Uiso 1 1 d R U . . .
H1O2 H -0.0411 0.9109 0.4632 0.212 Uiso 1 1 d R U . . .
C1 C 0.4818(5) 0.8981(3) 0.8004(3) 0.0326(10) Uani 1 1 d . . . . .
C2 C 0.3007(5) 0.7186(3) 0.6526(3) 0.0364(10) Uani 1 1 d . . . . .
C3 C 0.4451(6) 0.8822(3) 0.6381(3) 0.0453(12) Uani 1 1 d . . . . .
C4 C 0.7646(5) 0.8961(3) 0.8119(3) 0.0355(10) Uani 1 1 d . . . . .
C5 C 0.7178(5) 0.8692(3) 0.6461(3) 0.0378(11) Uani 1 1 d . . . . .
C6 C 0.4630(5) 0.7100(3) 0.5488(3) 0.0310(9) Uani 1 1 d . . . . .
C7 C 0.6711(5) 0.7100(3) 0.6761(2) 0.0349(10) Uani 1 1 d . . . . .
C8 C 0.1174(6) 0.7291(3) 0.8198(3) 0.0487(12) Uani 1 1 d . . . . .
H8A H 0.2196 0.7307 0.8179 0.058 Uiso 1 1 calc R U . . .
H8B H 0.0411 0.6660 0.7756 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1148(6) 0.7458(4) 0.9167(3) 0.0523(13) Uani 1 1 d . . . . .
C10 C 0.1432(8) 0.6636(4) 0.9309(4) 0.088(2) Uani 1 1 d . . . . .
H10E H 0.0624 0.6043 0.8842 0.132 Uiso 1 1 calc R U . . .
H10F H 0.1420 0.6706 0.9907 0.132 Uiso 1 1 calc R U . . .
H10G H 0.2431 0.6646 0.9266 0.132 Uiso 1 1 calc R U . . .
C11 C -0.0431(7) 0.7454(5) 0.9238(4) 0.0801(19) Uani 1 1 d . . . . .
H11C H -0.0632 0.7943 0.9106 0.120 Uiso 1 1 calc R U . . .
H11D H -0.0418 0.7571 0.9851 0.120 Uiso 1 1 calc R U . . .
H11E H -0.1239 0.6846 0.8802 0.120 Uiso 1 1 calc R U . . .
C12 C 0.2495(7) 0.8384(4) 0.9887(3) 0.0636(16) Uani 1 1 d . . . . .
H12C H 0.2570 0.8430 1.0495 0.076 Uiso 1 1 calc R U . . .
H12D H 0.3463 0.8362 0.9793 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3136(8) 1.1575(5) 0.9274(4) 0.0654(19) Uani 0.839(6) 1 d . U P A 1
H13C H 0.3094 1.2158 0.9693 0.078 Uiso 0.839(6) 1 calc R U P A 1
H13D H 0.4230 1.1678 0.9378 0.078 Uiso 0.839(6) 1 calc R U P A 1
C14 C 0.2389(6) 1.1393(4) 0.8316(4) 0.0573(13) Uani 1 1 d . U . . .
C15 C 0.0676(9) 1.1304(5) 0.8098(5) 0.079(2) Uani 0.839(6) 1 d . U P A 1
H15C H 0.0085 1.0807 0.8214 0.118 Uiso 0.839(6) 1 calc R U P A 1
H15D H 0.0237 1.1155 0.7461 0.118 Uiso 0.839(6) 1 calc R U P A 1
H15E H 0.0640 1.1896 0.8483 0.118 Uiso 0.839(6) 1 calc R U P A 1
C16 C 0.3226(12) 1.2265(6) 0.8202(6) 0.093(3) Uani 0.839(6) 1 d . U P A 1
H16C H 0.3055 1.2802 0.8590 0.139 Uiso 0.839(6) 1 calc R U P A 1
H16D H 0.2822 1.2139 0.7570 0.139 Uiso 0.839(6) 1 calc R U P A 1
H16E H 0.4328 1.2402 0.8375 0.139 Uiso 0.839(6) 1 calc R U P A 1
C13' C 0.178(5) 1.127(3) 0.903(2) 0.065(4) Uani 0.161(6) 1 d . U P A 2
H13E H 0.1943 1.1893 0.9491 0.078 Uiso 0.161(6) 1 calc R U P A 2
H13F H 0.0654 1.0911 0.8745 0.078 Uiso 0.161(6) 1 calc R U P A 2
C15' C 0.405(5) 1.230(3) 0.888(3) 0.077(7) Uani 0.161(6) 1 d . U P A 2
H15F H 0.3886 1.2869 0.8932 0.115 Uiso 0.161(6) 1 calc R U P A 2
H15G H 0.4761 1.2214 0.8550 0.115 Uiso 0.161(6) 1 calc R U P A 2
H15H H 0.4476 1.2358 0.9482 0.115 Uiso 0.161(6) 1 calc R U P A 2
C16' C 0.164(6) 1.178(3) 0.766(3) 0.093(7) Uani 0.161(6) 1 d . U P A 2
H16F H 0.0647 1.1300 0.7217 0.140 Uiso 0.161(6) 1 calc R U P A 2
H16G H 0.2327 1.1934 0.7336 0.140 Uiso 0.161(6) 1 calc R U P A 2
H16H H 0.1496 1.2341 0.8020 0.140 Uiso 0.161(6) 1 calc R U P A 2
C17 C 0.2504(9) 1.0515(4) 0.7610(4) 0.0781(19) Uani 1 1 d . . . . .
H17C H 0.2177 1.0493 0.7006 0.094 Uiso 1 1 calc R U . . .
H17D H 0.3591 1.0590 0.7766 0.094 Uiso 1 1 calc R U . . .
C18 C -0.1249(6) 0.5379(4) 0.3380(3) 0.0555(14) Uani 1 1 d . . . . .
H18C H -0.1842 0.4707 0.2969 0.067 Uiso 1 1 calc R U . . .
H18D H -0.0935 0.5686 0.3009 0.067 Uiso 1 1 calc R U . . .
C19 C -0.2323(6) 0.5797(4) 0.3820(3) 0.0504(13) Uani 1 1 d . . . . .
C20 C -0.1439(8) 0.6834(4) 0.4535(4) 0.0767(18) Uani 1 1 d . . . . .
H20A H -0.2165 0.7093 0.4740 0.115 Uiso 1 1 calc R U . . .
H20B H -0.0901 0.7189 0.4265 0.115 Uiso 1 1 calc R U . . .
H20C H -0.0695 0.6874 0.5053 0.115 Uiso 1 1 calc R U . . .
C21 C -0.3628(7) 0.5705(5) 0.3032(4) 0.088(2) Uani 1 1 d . . . . .
H21A H -0.4324 0.5964 0.3277 0.132 Uiso 1 1 calc R U . . .
H21B H -0.4200 0.5045 0.2599 0.132 Uiso 1 1 calc R U . . .
H21C H -0.3179 0.6046 0.2724 0.132 Uiso 1 1 calc R U . . .
C22 C -0.3102(5) 0.5208(4) 0.4252(3) 0.0508(13) Uani 1 1 d . . . . .
H22A H -0.3854 0.5445 0.4464 0.061 Uiso 1 1 calc R U . . .
H22B H -0.3674 0.4554 0.3779 0.061 Uiso 1 1 calc R U . . .
C23 C 0.719(3) 1.1497(15) 0.7168(12) 0.077(6) Uani 0.5 1 d . . P B 1
H23A H 0.6322 1.1227 0.7341 0.092 Uiso 0.5 1 calc R U P B 1
H23B H 0.8157 1.1679 0.7651 0.092 Uiso 0.5 1 calc R U P B 1
C24 C 0.710(3) 1.2343(17) 0.706(2) 0.054(6) Uani 0.5 1 d . . P B 1
C25 C 0.541(4) 1.2136(19) 0.6587(14) 0.066(6) Uani 0.5 1 d . . P B 1
H25A H 0.4791 1.1948 0.6933 0.079 Uiso 0.5 1 calc R U P B 1
H25B H 0.5329 1.2713 0.6586 0.079 Uiso 0.5 1 calc R U P B 1
C26 C 0.8179(15) 1.2765(11) 0.6689(10) 0.086(4) Uani 0.5 1 d . . P B 1
H26A H 0.9223 1.2872 0.7020 0.129 Uiso 0.5 1 calc R U P B 1
H26B H 0.8127 1.3361 0.6751 0.129 Uiso 0.5 1 calc R U P B 1
H26C H 0.7903 1.2344 0.6048 0.129 Uiso 0.5 1 calc R U P B 1
C27 C 0.753(2) 1.3149(11) 0.8079(9) 0.105(6) Uani 0.5 1 d . . P B 1
H27A H 0.8637 1.3389 0.8402 0.158 Uiso 0.5 1 calc R U P B 1
H27B H 0.6969 1.2886 0.8403 0.158 Uiso 0.5 1 calc R U P B 1
H27C H 0.7254 1.3659 0.8046 0.158 Uiso 0.5 1 calc R U P B 1
C28 C 0.2201(11) 0.8329(7) 0.3815(7) 0.049(2) Uani 0.5 1 d . . P B 2
H28A H 0.1103 0.8072 0.3445 0.059 Uiso 0.5 1 calc R U P B 2
H28B H 0.2298 0.8043 0.4231 0.059 Uiso 0.5 1 calc R U P B 2
C29 C 0.313(4) 0.8039(16) 0.316(3) 0.063(7) Uani 0.5 1 d . . P B 2
C30 C 0.477(3) 0.8187(15) 0.3765(14) 0.059(6) Uani 0.5 1 d . . P B 2
H30A H 0.4621 0.7815 0.4103 0.071 Uiso 0.5 1 calc R U P B 2
H30B H 0.5315 0.7942 0.3358 0.071 Uiso 0.5 1 calc R U P B 2
C31 C 0.222(3) 0.6938(15) 0.2584(12) 0.092(5) Uani 0.5 1 d . . P B 2
H31A H 0.2024 0.6661 0.2989 0.138 Uiso 0.5 1 calc R U P B 2
H31B H 0.2830 0.6670 0.2255 0.138 Uiso 0.5 1 calc R U P B 2
H31C H 0.1242 0.6808 0.2152 0.138 Uiso 0.5 1 calc R U P B 2
C32 C 0.318(3) 0.848(2) 0.2529(14) 0.090(8) Uani 0.5 1 d . . P B 2
H32A H 0.2137 0.8292 0.2134 0.135 Uiso 0.5 1 calc R U P B 2
H32B H 0.3789 0.8270 0.2161 0.135 Uiso 0.5 1 calc R U P B 2
H32C H 0.3652 0.9159 0.2881 0.135 Uiso 0.5 1 calc R U P B 2
C33 C 0.5270(5) 0.7438(3) 0.7913(3) 0.0384(11) Uani 1 1 d . . . . .
C34 C 0.258(2) 0.4462(13) -0.0013(10) 0.240(6) Uani 1 1 d D U . . .
C35 C 0.3620(19) 0.4691(11) 0.0854(8) 0.299(8) Uani 1 1 d D U . . .
H35A H 0.4219 0.4300 0.0770 0.448 Uiso 1 1 calc R U . . .
H35B H 0.3033 0.4580 0.1237 0.448 Uiso 1 1 calc R U . . .
H35C H 0.4314 0.5349 0.1143 0.448 Uiso 1 1 calc R U . . .
N19 N 0.1792(16) 0.4177(10) -0.0752(8) 0.251(6) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
C5 Mo1 C3 74.98(18) . . ?
C5 Mo1 C7 79.50(17) . . ?
C3 Mo1 C7 145.18(16) . . ?
C5 Mo1 C33 141.19(16) . . ?
C3 Mo1 C33 140.41(17) . . ?
C7 Mo1 C33 72.44(16) . . ?
C5 Mo1 C2 141.38(15) . . ?
C3 Mo1 C2 79.65(18) . . ?
C7 Mo1 C2 107.78(16) . . ?
C33 Mo1 C2 74.20(17) . . ?
C5 Mo1 C4 71.79(16) . . ?
C3 Mo1 C4 113.00(18) . . ?
C7 Mo1 C4 80.15(15) . . ?
C33 Mo1 C4 77.35(17) . . ?
C2 Mo1 C4 146.17(16) . . ?
C5 Mo1 C6 75.44(16) . . ?
C3 Mo1 C6 78.16(15) . . ?
C7 Mo1 C6 72.73(14) . . ?
C33 Mo1 C6 119.12(16) . . ?
C2 Mo1 C6 71.15(15) . . ?
C4 Mo1 C6 140.54(15) . . ?
C5 Mo1 C1 118.01(16) . . ?
C3 Mo1 C1 71.85(15) . . ?
C7 Mo1 C1 142.36(14) . . ?
C33 Mo1 C1 74.63(16) . . ?
C2 Mo1 C1 79.80(15) . . ?
C4 Mo1 C1 75.30(14) . . ?
C6 Mo1 C1 141.32(14) . . ?
N11 Cu1 N12 91.93(16) . . ?
N11 Cu1 N10 87.26(16) . . ?
N12 Cu1 N10 160.39(17) . . ?
N11 Cu1 N9 176.69(15) . . ?
N12 Cu1 N9 89.65(15) . . ?
N10 Cu1 N9 90.28(16) . . ?
N11 Cu1 N1 96.82(16) . . ?
N12 Cu1 N1 95.06(14) . . ?
N10 Cu1 N1 104.50(16) . . ?
N9 Cu1 N1 85.94(15) . . ?
N13 Cu2 N13 180.0 . 2_566 ?
N13 Cu2 N14 87.99(14) . 2_566 ?
N13 Cu2 N14 92.01(14) 2_566 2_566 ?
N13 Cu2 N14 92.01(14) . . ?
N13 Cu2 N14 87.99(14) 2_566 . ?
N14 Cu2 N14 180.0 2_566 . ?
N13 Cu2 N2 87.08(14) . . ?
N13 Cu2 N2 92.92(14) 2_566 . ?
N14 Cu2 N2 89.20(13) 2_566 . ?
N14 Cu2 N2 90.79(13) . . ?
Cu3 Cu3 N18 114.0(5) 2_676 2_676 ?
Cu3 Cu3 N17 78.9(3) 2_676 2_676 ?
N18 Cu3 N17 112.6(5) 2_676 2_676 ?
Cu3 Cu3 N15 108.1(4) 2_676 . ?
Cu3 Cu3 N17 75.3(3) 2_676 . ?
N18 Cu3 N17 78.5(5) 2_676 . ?
N17 Cu3 N17 154.18(14) 2_676 . ?
Cu3 Cu3 N16 101.4(4) 2_676 . ?
N15 Cu3 N16 88.6(5) . . ?
Cu3 Cu3 N18 43.1(3) 2_676 . ?
N18 Cu3 N18 157.1(2) 2_676 . ?
N17 Cu3 N18 68.3(4) 2_676 . ?
N17 Cu3 N18 92.3(4) . . ?
Cu3 Cu3 N3 137.2(3) 2_676 . ?
N18 Cu3 N3 96.5(4) 2_676 . ?
N17 Cu3 N3 117.4(3) 2_676 . ?
N15 Cu3 N3 94.4(4) . . ?
N17 Cu3 N3 82.6(3) . . ?
N16 Cu3 N3 115.4(4) . . ?
N18 Cu3 N3 103.2(3) . . ?
Cu3 Cu3 N16 57.2(3) 2_676 2_676 ?
N15 Cu3 N16 97.9(4) . 2_676 ?
N16 Cu3 N16 158.58(14) . 2_676 ?
N3 Cu3 N16 84.6(3) . 2_676 ?
Cu3 Cu3 N15 51.5(3) 2_676 2_676 ?
N15 Cu3 N15 159.65(14) . 2_676 ?
N16 Cu3 N15 95.3(4) . 2_676 ?
N3 Cu3 N15 101.8(3) . 2_676 ?
N16 Cu3 N15 71.9(4) 2_676 2_676 ?
C1 N1 Cu1 135.4(3) . . ?
C2 N2 Cu2 131.4(3) . . ?
C3 N3 Cu3 127.4(5) . . ?
C17 N9 Cu1 118.7(3) . . ?
C17 N9 H9A 107.6 . . ?
Cu1 N9 H9A 107.6 . . ?
C17 N9 H9B 107.6 . . ?
Cu1 N9 H9B 107.6 . . ?
H9A N9 H9B 107.1 . . ?
C13' N10 Cu1 115.6(14) . . ?
C13 N10 Cu1 122.3(4) . . ?
C13 N10 H10A 106.8 . . ?
Cu1 N10 H10A 106.7 . . ?
C13 N10 H10B 106.8 . . ?
Cu1 N10 H10B 106.7 . . ?
H10A N10 H10B 106.6 . . ?
C13' N10 H10C 107.9 . . ?
Cu1 N10 H10C 109.0 . . ?
C13' N10 H10D 105.4 . . ?
Cu1 N10 H10D 110.7 . . ?
H10C N10 H10D 107.9 . . ?
C12 N11 Cu1 121.8(3) . . ?
C12 N11 H11A 106.9 . . ?
Cu1 N11 H11A 106.9 . . ?
C12 N11 H11B 106.9 . . ?
Cu1 N11 H11B 106.9 . . ?
H11A N11 H11B 106.7 . . ?
C8 N12 Cu1 121.8(3) . . ?
C8 N12 H12A 106.9 . . ?
Cu1 N12 H12A 106.9 . . ?
C8 N12 H12B 106.9 . . ?
Cu1 N12 H12B 106.9 . . ?
H12A N12 H12B 106.7 . . ?
C18 N13 Cu2 120.4(3) . . ?
C18 N13 H13A 107.2 . . ?
Cu2 N13 H13A 107.2 . . ?
C18 N13 H13B 106.6 . . ?
Cu2 N13 H13B 108.1 . . ?
H13A N13 H13B 106.5 . . ?
C22 N14 Cu2 123.6(3) . . ?
C22 N14 H14A 107.2 . . ?
Cu2 N14 H14A 105.8 . . ?
C22 N14 H14B 106.6 . . ?
Cu2 N14 H14B 106.6 . . ?
H14A N14 H14B 105.9 . . ?
C23 N15 Cu3 112.9(11) . . ?
C23 N15 Cu3 129.5(11) . 2_676 ?
Cu3 N15 Cu3 20.35(14) . 2_676 ?
C23 N15 H15A 108.2 . . ?
Cu3 N15 H15A 107.4 . . ?
Cu3 N15 H15A 107.3 2_676 . ?
C23 N15 H15B 111.3 . . ?
Cu3 N15 H15B 108.8 . . ?
Cu3 N15 H15B 90.0 2_676 . ?
H15A N15 H15B 108.1 . . ?
C25 N16 Cu3 122.4(15) . . ?
C25 N16 Cu3 139.1(15) . 2_676 ?
Cu3 N16 Cu3 21.42(14) . 2_676 ?
C25 N16 H16A 107.2 . . ?
Cu3 N16 H16A 106.4 . . ?
Cu3 N16 H16A 86.6 2_676 . ?
C25 N16 H16B 106.7 . . ?
Cu3 N16 H16B 106.8 . . ?
Cu3 N16 H16B 105.7 2_676 . ?
H16A N16 H16B 106.3 . . ?
C28 N17 Cu3 106.4(6) . 2_676 ?
C28 N17 Cu3 116.0(6) . . ?
Cu3 N17 Cu3 25.82(13) 2_676 . ?
C28 N17 H17A 108.8 . . ?
Cu3 N17 H17A 132.9 2_676 . ?
Cu3 N17 H17A 108.3 . . ?
C28 N17 H17B 108.1 . . ?
Cu3 N17 H17B 89.4 2_676 . ?
Cu3 N17 H17B 107.5 . . ?
H17A N17 H17B 107.8 . . ?
C30 N18 Cu3 122.4(12) . 2_676 ?
C30 N18 Cu3 123.7(13) . . ?
Cu3 N18 Cu3 22.9(2) 2_676 . ?
C30 N18 H18A 104.6 . . ?
Cu3 N18 H18A 83.9 2_676 . ?
Cu3 N18 H18A 104.8 . . ?
C30 N18 H18B 108.3 . . ?
Cu3 N18 H18B 123.5 2_676 . ?
Cu3 N18 H18B 107.2 . . ?
H18A N18 H18B 107.2 . . ?
H1OH O1 H10I 107.7 . . ?
H202 O2 H1O2 90.3 . . ?
N1 C1 Mo1 176.7(4) . . ?
N2 C2 Mo1 176.2(4) . . ?
N3 C3 Mo1 178.8(4) . . ?
N4 C4 Mo1 178.7(4) . . ?
N5 C5 Mo1 178.4(4) . . ?
N6 C6 Mo1 178.9(4) . . ?
N7 C7 Mo1 178.6(4) . . ?
N12 C8 C9 114.7(4) . . ?
N12 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N12 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C11 C9 C12 112.0(4) . . ?
C11 C9 C10 110.0(5) . . ?
C12 C9 C10 108.1(4) . . ?
C11 C9 C8 110.7(4) . . ?
C12 C9 C8 109.5(5) . . ?
C10 C9 C8 106.2(4) . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
N11 C12 C9 114.2(4) . . ?
N11 C12 H12C 108.7 . . ?
C9 C12 H12C 108.7 . . ?
N11 C12 H12D 108.7 . . ?
C9 C12 H12D 108.7 . . ?
H12C C12 H12D 107.6 . . ?
C14 C13 N10 115.0(5) . . ?
C14 C13 H13C 108.5 . . ?
N10 C13 H13C 108.5 . . ?
C14 C13 H13D 108.5 . . ?
N10 C13 H13D 108.5 . . ?
H13C C13 H13D 107.5 . . ?
C13 C14 C16 108.1(6) . . ?
C13 C14 C17 111.7(5) . . ?
C13' C14 C17 116.5(14) . . ?
C16 C14 C17 109.0(5) . . ?
C13 C14 C15 113.1(5) . . ?
C16 C14 C15 104.1(5) . . ?
C17 C14 C15 110.4(5) . . ?
C13' C14 C16' 123(2) . . ?
C17 C14 C16' 100.9(15) . . ?
C13' C14 C15' 105(2) . . ?
C17 C14 C15' 113.4(15) . . ?
C16' C14 C15' 97(2) . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C14 C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
H16C C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
N10 C13' C14 118(2) . . ?
N10 C13' H13E 107.9 . . ?
C14 C13' H13E 107.9 . . ?
N10 C13' H13F 107.9 . . ?
C14 C13' H13F 107.9 . . ?
H13E C13' H13F 107.2 . . ?
C14 C15' H15F 109.5 . . ?
C14 C15' H15G 109.5 . . ?
H15F C15' H15G 109.5 . . ?
C14 C15' H15H 109.5 . . ?
H15F C15' H15H 109.5 . . ?
H15G C15' H15H 109.5 . . ?
C14 C16' H16F 109.5 . . ?
C14 C16' H16G 109.5 . . ?
H16F C16' H16G 109.5 . . ?
C14 C16' H16H 109.4 . . ?
H16F C16' H16H 109.5 . . ?
H16G C16' H16H 109.5 . . ?
N9 C17 C14 115.1(5) . . ?
N9 C17 H17C 108.5 . . ?
C14 C17 H17C 108.5 . . ?
N9 C17 H17D 108.5 . . ?
C14 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
N13 C18 C19 114.4(4) . . ?
N13 C18 H18C 108.7 . . ?
C19 C18 H18C 108.7 . . ?
N13 C18 H18D 108.7 . . ?
C19 C18 H18D 108.7 . . ?
H18C C18 H18D 107.6 . . ?
C20 C19 C22 110.4(4) . . ?
C20 C19 C21 110.5(5) . . ?
C22 C19 C21 106.9(5) . . ?
C20 C19 C18 111.8(5) . . ?
C22 C19 C18 110.5(4) . . ?
C21 C19 C18 106.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N14 C22 C19 114.3(4) . . ?
N14 C22 H22A 108.7 . . ?
C19 C22 H22A 108.7 . . ?
N14 C22 H22B 108.7 . . ?
C19 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 N15 108.7(19) . . ?
C24 C23 H23A 109.9 . . ?
N15 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N15 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
C26 C24 C23 118(3) . . ?
C26 C24 C25 114(2) . . ?
C23 C24 C25 109(2) . . ?
C26 C24 C27 105.0(19) . . ?
C23 C24 C27 106(2) . . ?
C25 C24 C27 104(2) . . ?
N16 C25 C24 112(3) . . ?
N16 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
N16 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N17 C28 C29 114.1(12) . . ?
N17 C28 H28A 108.7 . . ?
C29 C28 H28A 108.8 . . ?
N17 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C32 C29 C31 109(3) . . ?
C32 C29 C30 115(3) . . ?
C31 C29 C30 106(2) . . ?
C32 C29 C28 115(3) . . ?
C31 C29 C28 103(2) . . ?
C30 C29 C28 108(3) . . ?
N18 C30 C29 114.5(16) . . ?
N18 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
N18 C30 H30B 108.6 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C29 C31 H31A 109.4 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 Mo1 177.0(4) . . ?
N19 C34 C35 171(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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
Mo1 C5 2.161(5) . ?
Mo1 C3 2.163(4) . ?
Mo1 C7 2.164(4) . ?
Mo1 C33 2.167(5) . ?
Mo1 C2 2.168(5) . ?
Mo1 C4 2.172(4) . ?
Mo1 C6 2.178(4) . ?
Mo1 C1 2.180(4) . ?
Cu1 N11 1.999(4) . ?
Cu1 N12 2.026(4) . ?
Cu1 N10 2.047(4) . ?
Cu1 N9 2.047(4) . ?
Cu1 N1 2.355(4) . ?
Cu2 N13 2.024(4) . ?
Cu2 N13 2.024(4) 2_566 ?
Cu2 N14 2.035(3) 2_566 ?
Cu2 N14 2.035(3) . ?
Cu2 N2 2.598(4) . ?
Cu3 Cu3 0.896(2) 2_676 ?
Cu3 N18 1.573(11) 2_676 ?
Cu3 N17 1.989(10) 2_676 ?
Cu3 N15 2.017(10) . ?
Cu3 N17 2.018(9) . ?
Cu3 N16 2.061(12) . ?
Cu3 N18 2.103(12) . ?
Cu3 N3 2.391(6) . ?
Cu3 N16 2.405(12) 2_676 ?
Cu3 N15 2.448(11) 2_676 ?
N1 C1 1.148(5) . ?
N2 C2 1.156(5) . ?
N3 C3 1.139(5) . ?
N4 C4 1.149(5) . ?
N5 C5 1.164(6) . ?
N6 C6 1.149(5) . ?
N7 C7 1.148(5) . ?
N8 C33 1.145(6) . ?
N9 C17 1.450(7) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N10 C13' 1.45(3) . ?
N10 C13 1.493(8) . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N10 H10C 0.9144 . ?
N10 H10D 0.9057 . ?
N11 C12 1.483(6) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C8 1.472(5) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N13 C18 1.481(5) . ?
N13 H13A 0.9041 . ?
N13 H13B 0.9062 . ?
N14 C22 1.479(5) . ?
N14 H14A 0.9127 . ?
N14 H14B 0.9043 . ?
N15 C23 1.55(2) . ?
N15 Cu3 2.448(11) 2_676 ?
N15 H15A 0.9084 . ?
N15 H15B 0.9134 . ?
N16 C25 1.49(2) . ?
N16 Cu3 2.405(12) 2_676 ?
N16 H16A 0.9161 . ?
N16 H16B 0.9060 . ?
N17 C28 1.507(13) . ?
N17 Cu3 1.989(9) 2_676 ?
N17 H17A 0.9088 . ?
N17 H17B 0.9169 . ?
N18 C30 1.41(2) . ?
N18 Cu3 1.573(11) 2_676 ?
N18 H18A 0.9169 . ?
N18 H18B 0.9090 . ?
O1 H1OH 0.8500 . ?
O1 H10I 0.8500 . ?
O2 H202 0.8562 . ?
O2 H1O2 0.9116 . ?
C8 C9 1.536(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.525(7) . ?
C9 C12 1.525(7) . ?
C9 C10 1.532(7) . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C10 H10G 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C14 1.479(8) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 C13' 1.48(4) . ?
C14 C16 1.529(10) . ?
C14 C17 1.536(7) . ?
C14 C15 1.542(8) . ?
C14 C16' 1.59(4) . ?
C14 C15' 1.62(4) . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C13' H13E 0.9700 . ?
C13' H13F 0.9700 . ?
C15' H15F 0.9600 . ?
C15' H15G 0.9600 . ?
C15' H15H 0.9600 . ?
C16' H16F 0.9600 . ?
C16' H16G 0.9600 . ?
C16' H16H 0.9600 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 C19 1.538(6) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C19 C20 1.522(7) . ?
C19 C22 1.524(7) . ?
C19 C21 1.532(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.48(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C26 1.44(4) . ?
C24 C25 1.51(5) . ?
C24 C27 1.60(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.56(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C32 1.48(4) . ?
C29 C31 1.56(2) . ?
C29 C30 1.56(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 N19 1.135(10) . ?
C34 C35 1.411(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
O2 H202 N5 0.86 2.31 3.071(7) 148.4 1_455
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N17 H17A O2 0.91 1.91 2.778(11) 159.9 .
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
O2 H202 N5 0.86 2.31 3.071(7) 148.4 1_455
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N17 H17A O2 0.91 1.91 2.778(11) 159.9 .
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
