# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amc113_ROTAXANO_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2008919'
loop_
_audit_author_name
_audit_author_address
'Delia Bautista'
;ACTI, University of Murcia
Spain
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H80 Cl N6 O6'
_chemical_formula_weight         1076.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0771(6)
_cell_length_b                   13.4199(6)
_cell_length_c                   18.1881(9)
_cell_angle_alpha                75.562(2)
_cell_angle_beta                 80.992(2)
_cell_angle_gamma                87.013(2)
_cell_volume                     2819.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      74.52

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1154
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   SADABS_2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST Kappa'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            123263
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.537
_diffrn_reflns_theta_max         74.720
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11510
_reflns_number_gt                10479
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 2017.3 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+2.2221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11510
_refine_ls_number_parameters     759
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.27053(12) 0.19285(10) 0.24800(9) 0.0256(3) Uani 1 1 d D . . . .
H01 H 0.2548(18) 0.2534(13) 0.2544(12) 0.033(5) Uiso 1 1 d D . . . .
N2 N 0.67231(12) 0.59657(11) 0.14241(9) 0.0283(3) Uani 1 1 d D . . . .
H02 H 0.6075(14) 0.6194(15) 0.1332(12) 0.026(5) Uiso 1 1 d D . . . .
N3 N 0.35558(12) 0.85377(11) 0.32178(9) 0.0261(3) Uani 1 1 d D . . . .
H03 H 0.3430(17) 0.9013(14) 0.2842(10) 0.025(5) Uiso 1 1 d D . . . .
N4 N -0.02337(12) 0.45170(11) 0.32060(9) 0.0269(3) Uani 1 1 d D . . . .
H04 H 0.0442(14) 0.4348(17) 0.3086(13) 0.037(6) Uiso 1 1 d D . . . .
N5 N 0.32855(12) 0.42855(11) 0.38731(8) 0.0271(3) Uani 1 1 d . . . . .
N6 N 0.26537(11) 0.64028(10) 0.08938(8) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.22067(11) 0.03139(9) 0.25609(8) 0.0312(3) Uani 1 1 d . . . . .
O2 O 0.84653(10) 0.64669(10) 0.14515(8) 0.0334(3) Uani 1 1 d . . . . .
C1 C 0.19393(14) 0.11778(12) 0.26598(9) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.38381(15) 0.16919(13) 0.21467(12) 0.0310(4) Uani 1 1 d . . . . .
H2A H 0.379430 0.143606 0.168661 0.037 Uiso 1 1 calc R U . . .
H2B H 0.415902 0.113103 0.252259 0.037 Uiso 1 1 calc R U . . .
C3 C 0.46217(14) 0.25962(12) 0.19201(11) 0.0268(4) Uani 1 1 d . . . . .
C4 C 0.49796(15) 0.30583(13) 0.11537(11) 0.0290(4) Uani 1 1 d . . . . .
H4 H 0.469549 0.283060 0.076601 0.035 Uiso 1 1 calc R U . . .
C5 C 0.57527(15) 0.38542(13) 0.09457(10) 0.0293(4) Uani 1 1 d . . . . .
H5 H 0.596915 0.417672 0.041815 0.035 Uiso 1 1 calc R U . . .
C6 C 0.62103(14) 0.41819(12) 0.14981(10) 0.0267(3) Uani 1 1 d . . . . .
C7 C 0.58524(14) 0.37149(13) 0.22707(10) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.615244 0.392941 0.265805 0.033 Uiso 1 1 calc R U . . .
C8 C 0.50614(14) 0.29393(13) 0.24779(10) 0.0279(4) Uani 1 1 d . . . . .
H8 H 0.481691 0.263871 0.300590 0.033 Uiso 1 1 calc R U . . .
C9 C 0.71213(15) 0.49777(13) 0.12765(11) 0.0309(4) Uani 1 1 d . . . . .
H9A H 0.774652 0.472013 0.156923 0.037 Uiso 1 1 calc R U . . .
H9B H 0.741457 0.507819 0.072374 0.037 Uiso 1 1 calc R U . . .
C10 C 0.74525(14) 0.66437(13) 0.15068(10) 0.0254(3) Uani 1 1 d . . . . .
C11 C 0.69481(13) 0.76456(13) 0.16877(10) 0.0246(3) Uani 1 1 d . . . . .
C12 C 0.78536(14) 0.82049(15) 0.19343(12) 0.0326(4) Uani 1 1 d . . . . .
H12A H 0.811988 0.775751 0.239523 0.039 Uiso 1 1 calc R U . . .
H12B H 0.850059 0.835307 0.151763 0.039 Uiso 1 1 calc R U . . .
C13 C 0.73781(16) 0.92124(15) 0.21129(12) 0.0369(4) Uani 1 1 d . . . . .
H13 H 0.798008 0.957104 0.226366 0.044 Uiso 1 1 calc R U . . .
C14 C 0.64069(16) 0.89778(15) 0.27782(11) 0.0344(4) Uani 1 1 d . . . . .
H14A H 0.610293 0.962680 0.290023 0.041 Uiso 1 1 calc R U . . .
H14B H 0.667839 0.853956 0.324049 0.041 Uiso 1 1 calc R U . . .
C15 C 0.54771(14) 0.84175(13) 0.25514(10) 0.0258(3) Uani 1 1 d . . . . .
C16 C 0.59641(13) 0.74129(12) 0.23516(10) 0.0241(3) Uani 1 1 d . . . . .
H16A H 0.622613 0.695224 0.280898 0.029 Uiso 1 1 calc R U . . .
H16B H 0.537029 0.705440 0.220305 0.029 Uiso 1 1 calc R U . . .
C17 C 0.65349(14) 0.83541(12) 0.09755(10) 0.0257(3) Uani 1 1 d . . . . .
H17A H 0.716594 0.851411 0.054786 0.031 Uiso 1 1 calc R U . . .
H17B H 0.595113 0.800266 0.081103 0.031 Uiso 1 1 calc R U . . .
C18 C 0.60509(15) 0.93528(13) 0.11707(10) 0.0279(4) Uani 1 1 d . . . . .
H18 H 0.577612 0.980945 0.070913 0.034 Uiso 1 1 calc R U . . .
C19 C 0.69650(17) 0.99073(14) 0.14079(13) 0.0379(4) Uani 1 1 d . . . . .
H19A H 0.759634 1.007572 0.098120 0.046 Uiso 1 1 calc R U . . .
H19B H 0.665853 1.055792 0.152581 0.046 Uiso 1 1 calc R U . . .
C20 C 0.50686(14) 0.91003(12) 0.18326(10) 0.0254(3) Uani 1 1 d . . . . .
H20A H 0.473818 0.974594 0.194627 0.031 Uiso 1 1 calc R U . . .
H20B H 0.448020 0.874003 0.168009 0.031 Uiso 1 1 calc R U . . .
O3 O 0.47900(15) 0.74530(15) 0.38166(9) 0.0623(5) Uani 1 1 d . . . . .
C21 C 0.45706(15) 0.80995(14) 0.32505(10) 0.0305(4) Uani 1 1 d . . . . .
C22 C 0.26267(14) 0.82296(13) 0.38384(10) 0.0278(4) Uani 1 1 d . . . . .
H22A H 0.221581 0.885173 0.393786 0.033 Uiso 1 1 calc R U . . .
H22B H 0.292659 0.786692 0.431193 0.033 Uiso 1 1 calc R U . . .
C23 C 0.18205(13) 0.75309(12) 0.36506(10) 0.0241(3) Uani 1 1 d . . . . .
C24 C 0.13679(14) 0.78241(12) 0.29677(10) 0.0264(3) Uani 1 1 d . . . . .
H24 H 0.156445 0.846585 0.261875 0.032 Uiso 1 1 calc R U . . .
C25 C 0.06317(14) 0.71853(13) 0.27936(10) 0.0262(3) Uani 1 1 d . . . . .
H25 H 0.033421 0.739348 0.232427 0.031 Uiso 1 1 calc R U . . .
C26 C 0.03227(14) 0.62414(12) 0.32986(10) 0.0251(3) Uani 1 1 d . . . . .
C27 C 0.07777(14) 0.59504(12) 0.39795(10) 0.0263(3) Uani 1 1 d . . . . .
H27 H 0.057862 0.531016 0.432979 0.032 Uiso 1 1 calc R U . . .
C28 C 0.15215(14) 0.65872(13) 0.41534(10) 0.0254(3) Uani 1 1 d . . . . .
H28 H 0.182750 0.637538 0.461935 0.030 Uiso 1 1 calc R U . . .
C29 C -0.05454(15) 0.56061(13) 0.31213(12) 0.0311(4) Uani 1 1 d . . . . .
H29A H -0.125596 0.565497 0.346608 0.037 Uiso 1 1 calc R U . . .
H29B H -0.068433 0.590236 0.258762 0.037 Uiso 1 1 calc R U . . .
O4 O -0.20370(16) 0.41745(16) 0.31913(19) 0.0589(10) Uani 0.723(5) 1 d . . P A
1
C30 C -0.1059(2) 0.3876(2) 0.3192(2) 0.0292(6) Uani 0.723(5) 1 d . . P A 1
O4' O -0.1808(5) 0.3912(4) 0.3938(4) 0.052(2) Uani 0.277(5) 1 d . . P A 2
C30' C -0.0901(6) 0.3726(6) 0.3574(6) 0.0305(17) Uani 0.277(5) 1 d . . P A 2
C31 C -0.07319(16) 0.27182(14) 0.32882(13) 0.0381(5) Uani 1 1 d . . . . .
C32 C -0.1008(2) 0.2037(2) 0.41099(15) 0.0565(6) Uani 1 1 d . . . . .
H32A H -0.179478 0.215909 0.432198 0.068 Uiso 1 1 calc R U . . .
H32B H -0.051426 0.221450 0.444347 0.068 Uiso 1 1 calc R U . . .
C33 C -0.0829(2) 0.08707(19) 0.40958(13) 0.0475(5) Uani 1 1 d . . . . .
H33 H -0.102228 0.042148 0.462533 0.057 Uiso 1 1 calc R U . . .
C34 C 0.04222(19) 0.07175(18) 0.37846(12) 0.0441(5) Uani 1 1 d . . . . .
H34A H 0.089929 0.088554 0.413176 0.053 Uiso 1 1 calc R U . . .
H34B H 0.056411 -0.001173 0.377200 0.053 Uiso 1 1 calc R U . . .
C35 C 0.07287(15) 0.14046(12) 0.29792(10) 0.0258(3) Uani 1 1 d . . . . .
C36 C 0.04957(15) 0.25380(13) 0.29731(13) 0.0347(4) Uani 1 1 d . . . . .
H36A H 0.067023 0.296371 0.244115 0.042 Uiso 1 1 calc R U . . .
H36B H 0.098983 0.275493 0.328912 0.042 Uiso 1 1 calc R U . . .
C37 C -0.14902(17) 0.23926(17) 0.28007(16) 0.0478(5) Uani 1 1 d . . . . .
H37A H -0.228307 0.248215 0.301741 0.057 Uiso 1 1 calc R U . . .
H37B H -0.135908 0.283983 0.227353 0.057 Uiso 1 1 calc R U . . .
C38 C -0.12778(18) 0.12881(16) 0.27699(14) 0.0432(5) Uani 1 1 d . . . . .
H38 H -0.176879 0.110690 0.242926 0.052 Uiso 1 1 calc R U . . .
C39 C -0.15517(19) 0.06117(17) 0.35657(15) 0.0473(5) Uani 1 1 d . . . . .
H39A H -0.142775 -0.011826 0.354994 0.057 Uiso 1 1 calc R U . . .
H39B H -0.235171 0.070552 0.376375 0.057 Uiso 1 1 calc R U . . .
C40 C -0.00484(17) 0.11146(16) 0.24597(13) 0.0377(4) Uani 1 1 d . . . . .
H40A H 0.013312 0.154229 0.192882 0.045 Uiso 1 1 calc R U . . .
H40B H 0.007767 0.038372 0.244742 0.045 Uiso 1 1 calc R U . . .
C41 C 0.39406(15) 0.50042(14) 0.41257(10) 0.0296(4) Uani 1 1 d . . . . .
H41A H 0.371199 0.492821 0.468364 0.036 Uiso 1 1 calc R U . . .
H41B H 0.375365 0.571727 0.386110 0.036 Uiso 1 1 calc R U . . .
C42 C 0.52043(15) 0.48429(15) 0.39705(11) 0.0331(4) Uani 1 1 d . . . . .
H42A H 0.557152 0.534918 0.416319 0.040 Uiso 1 1 calc R U . . .
H42B H 0.544001 0.499032 0.340811 0.040 Uiso 1 1 calc R U . . .
C43 C 0.56292(18) 0.37699(18) 0.43303(12) 0.0437(5) Uani 1 1 d . . . . .
H43A H 0.538711 0.360548 0.488652 0.066 Uiso 1 1 calc R U . . .
H43B H 0.644995 0.374933 0.422438 0.066 Uiso 1 1 calc R U . . .
H43C H 0.532374 0.326496 0.411137 0.066 Uiso 1 1 calc R U . . .
C44 C 0.29358(16) 0.33127(14) 0.44279(11) 0.0334(4) Uani 1 1 d . . . . .
H44A H 0.348772 0.311731 0.479008 0.040 Uiso 1 1 calc R U . . .
H44B H 0.295040 0.276674 0.414718 0.040 Uiso 1 1 calc R U . . .
C45 C 0.17743(17) 0.33546(14) 0.48860(11) 0.0335(4) Uani 1 1 d . . . . .
H45A H 0.120948 0.352010 0.453185 0.040 Uiso 1 1 calc R U . . .
H45B H 0.174445 0.390510 0.516386 0.040 Uiso 1 1 calc R U . . .
C46 C 0.14987(19) 0.23221(16) 0.54614(12) 0.0415(5) Uani 1 1 d . . . . .
H46A H 0.158914 0.177003 0.519044 0.062 Uiso 1 1 calc R U . . .
H46B H 0.072290 0.233958 0.571623 0.062 Uiso 1 1 calc R U . . .
H46C H 0.200759 0.219534 0.584602 0.062 Uiso 1 1 calc R U . . .
C47 C 0.29592(13) 0.44910(12) 0.31827(10) 0.0236(3) Uani 1 1 d . . . . .
O5 O 0.23446(10) 0.39003(9) 0.30063(7) 0.0289(3) Uani 1 1 d . . . . .
C48 C 0.33546(14) 0.54663(12) 0.25872(9) 0.0223(3) Uani 1 1 d . . . . .
H48A H 0.414191 0.560094 0.261866 0.027 Uiso 1 1 calc R U . . .
H48B H 0.288669 0.605991 0.268724 0.027 Uiso 1 1 calc R U . . .
C49 C 0.32646(13) 0.53355(12) 0.17896(9) 0.0212(3) Uani 1 1 d . . . . .
H49 H 0.361996 0.467562 0.170474 0.025 Uiso 1 1 calc R U . . .
C50 C 0.36663(13) 0.62532(12) 0.11300(9) 0.0224(3) Uani 1 1 d . . . . .
O6 O 0.45535(10) 0.67028(9) 0.08871(7) 0.0279(3) Uani 1 1 d . . . . .
C51 C 0.21035(13) 0.55330(12) 0.14991(9) 0.0215(3) Uani 1 1 d . . . . .
H51 H 0.152837 0.578350 0.187311 0.026 Uiso 1 1 calc R U . . .
C61 C 0.16329(13) 0.47394(12) 0.11779(9) 0.0212(3) Uani 1 1 d . . . . .
C62 C 0.23259(14) 0.40349(13) 0.08726(10) 0.0281(4) Uani 1 1 d . . . . .
H62 H 0.311092 0.404111 0.087751 0.034 Uiso 1 1 calc R U . . .
C63 C 0.18890(16) 0.33222(14) 0.05605(11) 0.0306(4) Uani 1 1 d . . . . .
H63 H 0.237296 0.283889 0.036288 0.037 Uiso 1 1 calc R U . . .
C64 C 0.07541(15) 0.33163(14) 0.05376(10) 0.0294(4) Uani 1 1 d . . . . .
H64 H 0.045214 0.282923 0.032608 0.035 Uiso 1 1 calc R U . . .
C65 C 0.00599(15) 0.40247(15) 0.08248(11) 0.0314(4) Uani 1 1 d . . . . .
H65 H -0.072083 0.402964 0.080163 0.038 Uiso 1 1 calc R U . . .
C66 C 0.04893(14) 0.47328(13) 0.11484(10) 0.0260(3) Uani 1 1 d . . . . .
H66 H 0.000073 0.521099 0.134870 0.031 Uiso 1 1 calc R U . . .
C71 C 0.22038(15) 0.71851(12) 0.03006(10) 0.0257(3) Uani 1 1 d . . . . .
H71A H 0.151359 0.692397 0.018740 0.031 Uiso 1 1 calc R U . . .
H71B H 0.275641 0.731253 -0.017494 0.031 Uiso 1 1 calc R U . . .
C72 C 0.19334(14) 0.81916(12) 0.05299(9) 0.0233(3) Uani 1 1 d . . . . .
C73 C 0.28033(15) 0.87731(13) 0.06177(11) 0.0297(4) Uani 1 1 d . . . . .
H73 H 0.355481 0.852879 0.054237 0.036 Uiso 1 1 calc R U . . .
C74 C 0.25833(16) 0.97045(14) 0.08139(11) 0.0321(4) Uani 1 1 d . . . . .
H74 H 0.318291 1.009356 0.087473 0.039 Uiso 1 1 calc R U . . .
C75 C 0.14962(17) 1.00683(14) 0.09210(11) 0.0331(4) Uani 1 1 d . . . . .
H75 H 0.134684 1.070940 0.105226 0.040 Uiso 1 1 calc R U . . .
C76 C 0.06257(16) 0.94996(15) 0.08374(12) 0.0380(4) Uani 1 1 d . . . . .
H76 H -0.012347 0.975032 0.091030 0.046 Uiso 1 1 calc R U . . .
C77 C 0.08434(15) 0.85540(14) 0.06453(11) 0.0322(4) Uani 1 1 d . . . . .
H77 H 0.024095 0.816056 0.059420 0.039 Uiso 1 1 calc R U . . .
C91 C 0.5258(11) 0.9552(7) 0.5048(6) 0.116(3) Uani 0.5 1 d . . P B 1
H91A H 0.566978 0.946636 0.455178 0.139 Uiso 0.5 1 calc R U P B 1
H91B H 0.470743 0.899143 0.524974 0.139 Uiso 0.5 1 calc R U P B 1
Cl1 Cl 0.6222(5) 0.9501(4) 0.5720(3) 0.1339(16) Uani 0.5 1 d . . P B 1
C92 C 0.5293(7) 1.0260(5) 0.5230(4) 0.072(2) Uani 0.5 1 d . . P C 2
H92A H 0.472700 1.049745 0.560739 0.087 Uiso 0.5 1 calc R U P C 2
H92B H 0.567217 1.087563 0.488278 0.087 Uiso 0.5 1 calc R U P C 2
Cl2 Cl 0.37093(15) 1.05189(11) 0.42764(10) 0.0368(3) Uani 0.5 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C1 1.347(2) . ?
N1 C2 1.460(2) . ?
N1 H01 0.856(16) . ?
N2 C10 1.349(2) . ?
N2 C9 1.460(2) . ?
N2 H02 0.852(16) . ?
N3 C21 1.335(2) . ?
N3 C22 1.457(2) . ?
N3 H03 0.838(16) . ?
N4 C30' 1.338(8) . ?
N4 C30 1.357(3) . ?
N4 C29 1.466(2) . ?
N4 H04 0.845(16) . ?
N5 C47 1.334(2) . ?
N5 C44 1.472(2) . ?
N5 C41 1.477(2) . ?
N6 C50 1.348(2) . ?
N6 C71 1.456(2) . ?
N6 C51 1.492(2) . ?
O1 C1 1.236(2) . ?
O2 C10 1.227(2) . ?
C1 C35 1.531(2) . ?
C2 C3 1.512(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.387(3) . ?
C3 C8 1.397(3) . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(3) . ?
C6 C9 1.511(2) . ?
C7 C8 1.390(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.536(2) . ?
C11 C12 1.539(2) . ?
C11 C16 1.539(2) . ?
C11 C17 1.539(2) . ?
C12 C13 1.531(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C19 1.523(3) . ?
C13 C14 1.531(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.544(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C21 1.530(2) . ?
C15 C20 1.533(2) . ?
C15 C16 1.546(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.534(3) . ?
C18 C20 1.537(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O3 C21 1.224(2) . ?
C22 C23 1.517(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.392(2) . ?
C23 C24 1.394(3) . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 C29 1.505(2) . ?
C27 C28 1.393(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O4 C30 1.227(4) . ?
C30 C31 1.557(3) . ?
O4' C30' 1.236(9) . ?
C30' C31 1.559(8) . ?
C31 C37 1.518(3) . ?
C31 C36 1.533(2) . ?
C31 C32 1.541(3) . ?
C32 C33 1.574(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C39 1.508(3) . ?
C33 C34 1.551(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.525(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.530(2) . ?
C35 C40 1.557(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.504(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.501(3) . ?
C38 C40 1.531(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.522(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.524(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.521(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.530(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O5 1.243(2) . ?
C47 C48 1.520(2) . ?
C48 C49 1.525(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.528(2) . ?
C49 C51 1.562(2) . ?
C49 H49 1.0000 . ?
C50 O6 1.222(2) . ?
C51 C61 1.509(2) . ?
C51 H51 1.0000 . ?
C61 C66 1.391(2) . ?
C61 C62 1.391(2) . ?
C62 C63 1.390(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.516(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C77 1.382(2) . ?
C72 C73 1.392(2) . ?
C73 C74 1.385(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.379(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.400(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C91 C91 1.31(2) 2_676 ?
C91 Cl1 1.803(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C92 1.488(12) 2_676 ?
C92 Cl2 1.758(6) 2_676 ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

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
C1 N1 C2 117.77(13) . . ?
C1 N1 H01 122.7(15) . . ?
C2 N1 H01 119.5(15) . . ?
C10 N2 C9 120.42(14) . . ?
C10 N2 H02 117.3(14) . . ?
C9 N2 H02 119.9(14) . . ?
C21 N3 C22 121.72(15) . . ?
C21 N3 H03 121.2(14) . . ?
C22 N3 H03 117.1(14) . . ?
C30' N4 C29 125.0(3) . . ?
C30 N4 C29 116.49(18) . . ?
C30' N4 H04 114.3(16) . . ?
C30 N4 H04 119.1(16) . . ?
C29 N4 H04 119.8(16) . . ?
C47 N5 C44 118.63(15) . . ?
C47 N5 C41 123.43(14) . . ?
C44 N5 C41 117.89(14) . . ?
C50 N6 C71 133.17(14) . . ?
C50 N6 C51 95.33(12) . . ?
C71 N6 C51 131.31(13) . . ?
O1 C1 N1 120.39(16) . . ?
O1 C1 C35 120.04(15) . . ?
N1 C1 C35 119.57(14) . . ?
N1 C2 C3 114.10(13) . . ?
N1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C8 118.43(16) . . ?
C4 C3 C2 120.82(16) . . ?
C8 C3 C2 120.60(16) . . ?
C3 C4 C5 120.72(17) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.00(17) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 118.31(16) . . ?
C5 C6 C9 121.31(16) . . ?
C7 C6 C9 120.29(17) . . ?
C8 C7 C6 120.64(17) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 120.87(17) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
N2 C9 C6 112.46(13) . . ?
N2 C9 H9A 109.1 . . ?
C6 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C6 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 N2 121.98(16) . . ?
O2 C10 C11 121.49(15) . . ?
N2 C10 C11 116.52(14) . . ?
C10 C11 C12 108.99(14) . . ?
C10 C11 C16 110.57(13) . . ?
C12 C11 C16 108.27(14) . . ?
C10 C11 C17 110.61(14) . . ?
C12 C11 C17 109.00(14) . . ?
C16 C11 C17 109.34(13) . . ?
C13 C12 C11 110.23(14) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C19 C13 C12 110.10(16) . . ?
C19 C13 C14 109.70(16) . . ?
C12 C13 C14 109.49(16) . . ?
C19 C13 H13 109.2 . . ?
C12 C13 H13 109.2 . . ?
C14 C13 H13 109.2 . . ?
C13 C14 C15 109.47(15) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C21 C15 C20 115.22(14) . . ?
C21 C15 C14 108.42(15) . . ?
C20 C15 C14 109.30(14) . . ?
C21 C15 C16 106.62(13) . . ?
C20 C15 C16 107.78(13) . . ?
C14 C15 C16 109.37(14) . . ?
C11 C16 C15 110.71(13) . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C11 109.40(14) . . ?
C18 C17 H17A 109.8 . . ?
C11 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C11 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 109.65(15) . . ?
C19 C18 C20 109.65(15) . . ?
C17 C18 C20 109.58(13) . . ?
C19 C18 H18 109.3 . . ?
C17 C18 H18 109.3 . . ?
C20 C18 H18 109.3 . . ?
C13 C19 C18 109.21(15) . . ?
C13 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C13 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C15 C20 C18 110.15(14) . . ?
C15 C20 H20A 109.6 . . ?
C18 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C18 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O3 C21 N3 122.11(17) . . ?
O3 C21 C15 119.58(16) . . ?
N3 C21 C15 118.30(15) . . ?
N3 C22 C23 112.04(14) . . ?
N3 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N3 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 118.79(16) . . ?
C28 C23 C22 120.83(16) . . ?
C24 C23 C22 120.38(15) . . ?
C25 C24 C23 120.50(15) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.92(16) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 118.41(16) . . ?
C27 C26 C29 121.94(16) . . ?
C25 C26 C29 119.51(16) . . ?
C26 C27 C28 120.77(15) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 120.60(16) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N4 C29 C26 114.22(15) . . ?
N4 C29 H29A 108.7 . . ?
C26 C29 H29A 108.7 . . ?
N4 C29 H29B 108.7 . . ?
C26 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
O4 C30 N4 121.4(2) . . ?
O4 C30 C31 121.5(2) . . ?
N4 C30 C31 116.6(2) . . ?
O4' C30' N4 118.2(7) . . ?
O4' C30' C31 120.2(6) . . ?
N4 C30' C31 117.6(6) . . ?
C37 C31 C36 109.42(17) . . ?
C37 C31 C32 107.36(18) . . ?
C36 C31 C32 109.22(19) . . ?
C37 C31 C30 101.5(2) . . ?
C36 C31 C30 113.54(16) . . ?
C32 C31 C30 115.2(2) . . ?
C37 C31 C30' 124.1(4) . . ?
C36 C31 C30' 112.3(3) . . ?
C32 C31 C30' 92.3(4) . . ?
C31 C32 C33 109.57(17) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C39 C33 C34 109.27(19) . . ?
C39 C33 C32 109.6(2) . . ?
C34 C33 C32 107.47(19) . . ?
C39 C33 H33 110.1 . . ?
C34 C33 H33 110.1 . . ?
C32 C33 H33 110.1 . . ?
C35 C34 C33 110.64(17) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.00(16) . . ?
C34 C35 C1 109.64(15) . . ?
C36 C35 C1 113.77(13) . . ?
C34 C35 C40 107.42(16) . . ?
C36 C35 C40 107.09(15) . . ?
C1 C35 C40 107.64(14) . . ?
C35 C36 C31 111.29(14) . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C31 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C31 111.40(18) . . ?
C38 C37 H37A 109.3 . . ?
C31 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C31 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 108.9(2) . . ?
C39 C38 C40 109.13(18) . . ?
C37 C38 C40 110.75(17) . . ?
C39 C38 H38 109.3 . . ?
C37 C38 H38 109.3 . . ?
C40 C38 H38 109.3 . . ?
C38 C39 C33 110.67(18) . . ?
C38 C39 H39A 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C38 C40 C35 110.00(16) . . ?
C38 C40 H40A 109.7 . . ?
C35 C40 H40A 109.7 . . ?
C38 C40 H40B 109.7 . . ?
C35 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N5 C41 C42 114.12(15) . . ?
N5 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
N5 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 115.25(17) . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C45 114.25(15) . . ?
N5 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
N5 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 110.49(15) . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 N5 121.82(15) . . ?
O5 C47 C48 118.57(15) . . ?
N5 C47 C48 119.60(14) . . ?
C47 C48 C49 109.18(13) . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C49 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C48 C49 C50 114.80(13) . . ?
C48 C49 C51 118.55(13) . . ?
C50 C49 C51 85.71(12) . . ?
C48 C49 H49 111.8 . . ?
C50 C49 H49 111.8 . . ?
C51 C49 H49 111.8 . . ?
O6 C50 N6 131.94(16) . . ?
O6 C50 C49 135.24(15) . . ?
N6 C50 C49 92.81(13) . . ?
N6 C51 C61 113.28(13) . . ?
N6 C51 C49 86.15(11) . . ?
C61 C51 C49 119.78(13) . . ?
N6 C51 H51 111.7 . . ?
C61 C51 H51 111.7 . . ?
C49 C51 H51 111.7 . . ?
C66 C61 C62 118.48(15) . . ?
C66 C61 C51 120.00(14) . . ?
C62 C61 C51 121.45(14) . . ?
C63 C62 C61 121.12(16) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C62 120.05(16) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 119.42(16) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 120.89(16) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 120.02(15) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
N6 C71 C72 112.78(13) . . ?
N6 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
N6 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C77 C72 C73 119.06(16) . . ?
C77 C72 C71 121.60(16) . . ?
C73 C72 C71 119.33(15) . . ?
C74 C73 C72 120.62(17) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C75 C74 C73 120.15(17) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 119.87(17) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C77 120.17(17) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C72 C77 C76 120.12(17) . . ?
C72 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C91 C91 Cl1 107.9(10) 2_676 . ?
C91 C91 H91A 110.1 2_676 . ?
Cl1 C91 H91A 110.1 . . ?
C91 C91 H91B 110.1 2_676 . ?
Cl1 C91 H91B 110.1 . . ?
H91A C91 H91B 108.4 . . ?
C92 C92 Cl2 114.3(5) 2_676 2_676 ?
C92 C92 H92A 108.7 2_676 . ?
Cl2 C92 H92A 108.7 2_676 . ?
C92 C92 H92B 108.7 2_676 . ?
Cl2 C92 H92B 108.7 2_676 . ?
H92A C92 H92B 107.6 . . ?

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
_geom_hbond_publ_flag
N1 H01 O5 0.856(16) 2.188(17) 3.0201(18) 164(2) . yes
N2 H02 O6 0.852(16) 2.134(16) 2.9744(19) 168.8(19) . yes
N3 H03 O1 0.838(16) 2.240(18) 2.924(2) 139.0(18) 1_565 yes
N4 H04 O5 0.845(16) 2.336(17) 3.1687(19) 168(2) . yes
C29 H29B O2 0.99 2.39 3.351(2) 164.1 1_455 yes

_refine_diff_density_max         0.949
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.052

