# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1_l44shsab
_database_code_depnum_ccdc_archive 'CCDC 2098689'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
##########################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H76 N12, 4.4(H O4 S), 1.8(O4 S), 0.8(C H4 O), 7.8(H2 O)'
_chemical_formula_sum            'C48.80 H99.20 N12 O33.40 S6.20'
_chemical_formula_weight         1587.37

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.793(3)
_cell_length_b                   17.860(3)
_cell_length_c                   26.560(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7017(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2406
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      23.93

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             3370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.299
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Agilent Technologies Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            19757
_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.273
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             12675
_reflns_number_gt                7169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.943
_reflns_Friedel_fraction_full    0.949

_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0640P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12675
_refine_ls_number_parameters     967
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.007
_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 0.5125(5) 0.1707(4) 0.6294(3) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.5272(5) 0.2732(4) 0.7037(3) 0.027(2) Uani 1 1 d . . . . .
H2A H 0.5764 0.2432 0.7081 0.032 Uiso 1 1 calc R U . . .
H2B H 0.5324 0.2959 0.6731 0.032 Uiso 1 1 calc R U . . .
N3 N 0.5813(5) 0.4529(4) 0.7063(3) 0.0243(19) Uani 1 1 d . . . . .
H3A H 0.5634 0.4354 0.6757 0.029 Uiso 1 1 calc R U . . .
H3B H 0.6333 0.4792 0.7015 0.029 Uiso 1 1 calc R U . . .
N4 N 0.5330(6) 0.5617(4) 0.6442(3) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.6531(5) 0.5654(4) 0.5717(3) 0.024(2) Uani 1 1 d . . . . .
H5A H 0.6736 0.5772 0.6030 0.029 Uiso 1 1 calc R U . . .
H5B H 0.6366 0.5163 0.5723 0.029 Uiso 1 1 calc R U . . .
N6 N 0.8568(5) 0.6559(4) 0.5602(3) 0.0237(19) Uani 1 1 d . . . . .
H6A H 0.8464 0.6443 0.5930 0.028 Uiso 1 1 calc R U . . .
H6B H 0.8941 0.6202 0.5473 0.028 Uiso 1 1 calc R U . . .
N7 N 0.9929(5) 0.6744(4) 0.6250(3) 0.024(2) Uani 1 1 d . . . . .
N8 N 0.9910(5) 0.5681(4) 0.6959(3) 0.026(2) Uani 1 1 d . . . . .
H8A H 0.9802 0.5462 0.6655 0.032 Uiso 1 1 calc R U . . .
H8B H 0.9436 0.5988 0.7030 0.032 Uiso 1 1 calc R U . . .
N9 N 0.9424(5) 0.3866(4) 0.6974(3) 0.026(2) Uani 1 1 d . . . . .
H9A H 0.8935 0.3558 0.6970 0.031 Uiso 1 1 calc R U . . .
H9B H 0.9498 0.4048 0.6657 0.031 Uiso 1 1 calc R U . . .
N10 N 0.9797(5) 0.2739(4) 0.6356(3) 0.028(2) Uani 1 1 d . . . . .
N11 N 0.8497(5) 0.2700(4) 0.5682(3) 0.0206(18) Uani 1 1 d . . . . .
H11A H 0.8760 0.3160 0.5675 0.025 Uiso 1 1 calc R U . . .
H11B H 0.8259 0.2634 0.5994 0.025 Uiso 1 1 calc R U . . .
N12 N 0.6439(5) 0.1905(4) 0.5618(3) 0.0200(18) Uani 1 1 d . . . . .
H12A H 0.6627 0.1920 0.5944 0.024 Uiso 1 1 calc R U . . .
H12B H 0.6098 0.2320 0.5560 0.024 Uiso 1 1 calc R U . . .
C1 C 0.5111(6) 0.1200(5) 0.5918(4) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.4435(6) 0.0667(5) 0.5868(4) 0.026(2) Uani 1 1 d . . . . .
H2 H 0.4442 0.0321 0.5596 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3752(7) 0.0652(6) 0.6221(4) 0.028(3) Uani 1 1 d . . . . .
H3 H 0.3282 0.0290 0.6198 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3758(6) 0.1165(5) 0.6608(4) 0.021(2) Uani 1 1 d . . . . .
H4 H 0.3293 0.1165 0.6855 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4448(6) 0.1675(5) 0.6628(4) 0.020(2) Uani 1 1 d . . . . .
C6 C 0.4413(7) 0.2256(6) 0.7047(4) 0.033(3) Uani 1 1 d . . . . .
H6C H 0.4359 0.2002 0.7377 0.040 Uiso 1 1 calc R U . . .
H6D H 0.3877 0.2581 0.7001 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5245(7) 0.3311(5) 0.7442(4) 0.024(2) Uani 1 1 d . . . . .
H7 H 0.4657 0.3584 0.7420 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5332(6) 0.2971(5) 0.7967(4) 0.025(2) Uani 1 1 d . . . . .
H8C H 0.5394 0.2420 0.7946 0.030 Uiso 1 1 calc R U . . .
H8D H 0.4794 0.3091 0.8173 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6190(8) 0.3323(6) 0.8200(4) 0.041(3) Uani 1 1 d . . . . .
H9C H 0.6126 0.3376 0.8569 0.049 Uiso 1 1 calc R U . . .
H9D H 0.6730 0.3015 0.8126 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6257(8) 0.4065(6) 0.7955(4) 0.037(3) Uani 1 1 d . . . . .
H10A H 0.6874 0.4274 0.7986 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5818 0.4423 0.8100 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6021(7) 0.3881(5) 0.7386(4) 0.026(2) Uani 1 1 d . . . . .
H11 H 0.6550 0.3614 0.7236 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5100(7) 0.5063(5) 0.7252(4) 0.030(3) Uani 1 1 d . . . . .
H12C H 0.4585 0.4776 0.7391 0.036 Uiso 1 1 calc R U . . .
H12D H 0.5355 0.5375 0.7526 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4776(7) 0.5557(5) 0.6835(4) 0.028(3) Uani 1 1 d . . . . .
C14 C 0.3963(7) 0.5903(5) 0.6860(4) 0.030(3) Uani 1 1 d . . . . .
H14 H 0.3580 0.5829 0.7143 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3695(7) 0.6368(6) 0.6469(5) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.3135 0.6627 0.6484 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4250(7) 0.6446(6) 0.6063(4) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.4084 0.6761 0.5790 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5068(6) 0.6054(5) 0.6056(4) 0.025(2) Uani 1 1 d . . . . .
C18 C 0.5702(6) 0.6109(5) 0.5618(4) 0.027(2) Uani 1 1 d . . . . .
H18A H 0.5399 0.5925 0.5310 0.033 Uiso 1 1 calc R U . . .
H18B H 0.5874 0.6639 0.5564 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7295(7) 0.5733(5) 0.5360(4) 0.026(2) Uani 1 1 d . . . . .
H19 H 0.7790 0.5401 0.5486 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7086(7) 0.5480(6) 0.4813(4) 0.035(3) Uani 1 1 d . . . . .
H20A H 0.7168 0.4933 0.4772 0.042 Uiso 1 1 calc R U . . .
H20B H 0.6464 0.5618 0.4712 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7775(6) 0.5907(5) 0.4519(4) 0.030(3) Uani 1 1 d . . . . .
H21A H 0.7603 0.5940 0.4159 0.036 Uiso 1 1 calc R U . . .
H21B H 0.8379 0.5672 0.4546 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7766(7) 0.6678(6) 0.4766(4) 0.033(3) Uani 1 1 d . . . . .
H22A H 0.8327 0.6955 0.4686 0.040 Uiso 1 1 calc R U . . .
H22B H 0.7242 0.6974 0.4647 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7696(6) 0.6535(5) 0.5325(4) 0.026(2) Uani 1 1 d . . . . .
H23 H 0.7265 0.6901 0.5479 0.031 Uiso 1 1 calc R U . . .
C24 C 0.9027(7) 0.7288(5) 0.5577(4) 0.030(3) Uani 1 1 d . . . . .
H24A H 0.8596 0.7687 0.5674 0.036 Uiso 1 1 calc R U . . .
H24B H 0.9221 0.7383 0.5226 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9828(6) 0.7321(5) 0.5914(4) 0.026(2) Uani 1 1 d . . . . .
C26 C 1.0417(6) 0.7915(5) 0.5900(4) 0.027(2) Uani 1 1 d . . . . .
H26 H 1.0328 0.8307 0.5663 0.033 Uiso 1 1 calc R U . . .
C27 C 1.1139(7) 0.7943(6) 0.6231(4) 0.030(3) Uani 1 1 d . . . . .
H27 H 1.1553 0.8349 0.6223 0.036 Uiso 1 1 calc R U . . .
C28 C 1.1246(6) 0.7362(5) 0.6575(4) 0.021(2) Uani 1 1 d . . . . .
H28 H 1.1730 0.7370 0.6811 0.025 Uiso 1 1 calc R U . . .
C29 C 1.0642(7) 0.6779(5) 0.6569(4) 0.025(2) Uani 1 1 d . . . . .
C30 C 1.0744(7) 0.6131(6) 0.6926(4) 0.030(3) Uani 1 1 d . . . . .
H30A H 1.1247 0.5808 0.6811 0.036 Uiso 1 1 calc R U . . .
H30B H 1.0899 0.6323 0.7265 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9973(7) 0.5081(5) 0.7359(4) 0.024(2) Uani 1 1 d . . . . .
H31 H 1.0574 0.4827 0.7337 0.028 Uiso 1 1 calc R U . . .
C32 C 0.9855(7) 0.5433(6) 0.7888(4) 0.032(3) Uani 1 1 d . . . . .
H32A H 1.0402 0.5350 0.8095 0.039 Uiso 1 1 calc R U . . .
H32B H 0.9748 0.5979 0.7860 0.039 Uiso 1 1 calc R U . . .
C33 C 0.9040(7) 0.5048(6) 0.8126(4) 0.035(3) Uani 1 1 d . . . . .
H33A H 0.8477 0.5332 0.8062 0.042 Uiso 1 1 calc R U . . .
H33B H 0.9121 0.4985 0.8493 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9029(7) 0.4286(6) 0.7853(4) 0.030(3) Uani 1 1 d . . . . .
H34A H 0.9500 0.3946 0.7988 0.036 Uiso 1 1 calc R U . . .
H34B H 0.8432 0.4040 0.7882 0.036 Uiso 1 1 calc R U . . .
C35 C 0.9230(7) 0.4508(5) 0.7319(4) 0.024(2) Uani 1 1 d . . . . .
H35 H 0.8682 0.4770 0.7185 0.028 Uiso 1 1 calc R U . . .
C36 C 1.0234(8) 0.3418(6) 0.7108(5) 0.048(3) Uani 1 1 d . . . . .
H36A H 1.0142 0.3183 0.7442 0.058 Uiso 1 1 calc R U . . .
H36B H 1.0767 0.3752 0.7132 0.058 Uiso 1 1 calc R U . . .
C37 C 1.0410(7) 0.2816(6) 0.6718(4) 0.030(3) Uani 1 1 d . . . . .
C38 C 1.1190(7) 0.2390(6) 0.6750(4) 0.035(3) Uani 1 1 d . . . . .
H38 H 1.1615 0.2464 0.7013 0.042 Uiso 1 1 calc R U . . .
C39 C 1.1325(7) 0.1861(6) 0.6386(5) 0.037(3) Uani 1 1 d . . . . .
H39 H 1.1858 0.1564 0.6390 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0689(7) 0.1756(5) 0.6011(4) 0.030(3) Uani 1 1 d . . . . .
H40 H 1.0768 0.1382 0.5760 0.036 Uiso 1 1 calc R U . . .
C41 C 0.9932(6) 0.2214(5) 0.6012(4) 0.025(2) Uani 1 1 d . . . . .
C42 C 0.9204(6) 0.2132(6) 0.5603(4) 0.030(3) Uani 1 1 d . . . . .
H42A H 0.9480 0.2198 0.5267 0.035 Uiso 1 1 calc R U . . .
H42B H 0.8936 0.1625 0.5620 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7738(6) 0.2691(5) 0.5306(4) 0.022(2) Uani 1 1 d . . . . .
H43 H 0.7286 0.3078 0.5409 0.026 Uiso 1 1 calc R U . . .
C44 C 0.8046(7) 0.2862(5) 0.4765(4) 0.029(3) Uani 1 1 d . . . . .
H44A H 0.7704 0.3292 0.4626 0.035 Uiso 1 1 calc R U . . .
H44B H 0.8699 0.2984 0.4757 0.035 Uiso 1 1 calc R U . . .
C45 C 0.7857(7) 0.2157(5) 0.4460(4) 0.033(3) Uani 1 1 d . . . . .
H45A H 0.8363 0.1796 0.4484 0.040 Uiso 1 1 calc R U . . .
H45B H 0.7742 0.2275 0.4102 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7007(7) 0.1859(6) 0.4720(4) 0.029(3) Uani 1 1 d . . . . .
H46A H 0.6886 0.1333 0.4625 0.035 Uiso 1 1 calc R U . . .
H46B H 0.6472 0.2169 0.4638 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7254(6) 0.1924(5) 0.5279(4) 0.025(2) Uani 1 1 d . . . . .
H47 H 0.7683 0.1515 0.5374 0.031 Uiso 1 1 calc R U . . .
C48 C 0.5871(6) 0.1231(6) 0.5544(4) 0.031(3) Uani 1 1 d . . . . .
H48A H 0.6250 0.0777 0.5580 0.037 Uiso 1 1 calc R U . . .
H48B H 0.5619 0.1235 0.5199 0.037 Uiso 1 1 calc R U . . .
S1 S 0.76340(18) 0.22257(14) 0.70013(10) 0.0251(6) Uani 1 1 d . . . . .
O11 O 0.8208(5) 0.2760(4) 0.7253(3) 0.0369(19) Uani 1 1 d . . . . .
O21 O 0.7371(4) 0.2465(3) 0.6495(3) 0.0261(17) Uani 1 1 d . . . . .
O31 O 0.6851(4) 0.2012(4) 0.7302(3) 0.0284(17) Uani 1 1 d . . . . .
O41 O 0.8236(4) 0.1528(4) 0.6933(3) 0.0330(18) Uani 1 1 d . . . . .
H41 H 0.7981 0.1225 0.6737 0.050 Uiso 1 1 calc R U . . .
S2 S 0.54439(17) 0.38158(14) 0.57145(10) 0.0262(6) Uani 1 1 d . . . . .
O12 O 0.5386(4) 0.3128(3) 0.5423(3) 0.0257(17) Uani 1 1 d . . . . .
O22 O 0.6376(4) 0.4123(4) 0.5682(3) 0.0323(18) Uani 1 1 d . . . . .
O32 O 0.5218(5) 0.3687(3) 0.6249(2) 0.0319(18) Uani 1 1 d . . . . .
O42 O 0.4819(5) 0.4384(3) 0.5512(3) 0.0351(19) Uani 1 1 d . . . . .
S3 S 0.75515(17) 0.61827(15) 0.70105(11) 0.0305(7) Uani 1 1 d D . . . .
O13 O 0.7130(5) 0.5583(4) 0.7294(3) 0.040(2) Uani 1 1 d D . . . .
O23 O 0.8375(4) 0.6446(4) 0.7245(3) 0.0351(19) Uani 1 1 d D . . . .
O33 O 0.7704(4) 0.5968(4) 0.6481(3) 0.038(2) Uani 1 1 d D . . . .
O43 O 0.6867(5) 0.6829(4) 0.7011(3) 0.046(2) Uani 1 1 d D . . . .
H43A H 0.7039 0.7163 0.6811 0.069 Uiso 1 1 calc R U . . .
S4 S 0.9717(4) 0.4687(3) 0.5634(2) 0.0219(10) Uani 0.760(5) 1 d . U P A 1
O14 O 0.9344(6) 0.4847(4) 0.6133(3) 0.021(2) Uani 0.760(5) 1 d . . P A 1
O24 O 0.9249(6) 0.4045(5) 0.5412(3) 0.024(2) Uani 0.760(5) 1 d . U P A 1
O34 O 1.0692(5) 0.4528(5) 0.5683(4) 0.031(2) Uani 0.760(5) 1 d . . P A 1
O44 O 0.9600(6) 0.5351(4) 0.5304(3) 0.019(2) Uani 0.760(5) 1 d . . P A 1
S4X S 0.9841(13) 0.4591(10) 0.5634(8) 0.0219(16) Uiso 0.240(5) 1 d D U P A 2
O14X O 1.004(2) 0.4594(18) 0.6170(8) 0.056(10) Uiso 0.240(5) 1 d D . P A 2
O24X O 0.9719(19) 0.3839(11) 0.5443(10) 0.024(4) Uiso 0.240(5) 1 d D U P A 2
O34X O 0.908(2) 0.5082(19) 0.5488(16) 0.085(14) Uiso 0.240(5) 1 d D . P A 2
O44X O 1.0694(16) 0.4878(16) 0.5367(12) 0.047(9) Uiso 0.240(5) 1 d D . P A 2
H44X H 1.1154 0.4731 0.5523 0.071 Uiso 0.240(5) 1 calc R U P A 2
S5 S 0.4092(2) 0.52326(15) 0.44260(11) 0.0356(7) Uani 1 1 d . . . . .
O15 O 0.4235(8) 0.5400(5) 0.3915(3) 0.080(3) Uani 1 1 d . . . . .
O25 O 0.4036(5) 0.5889(4) 0.4753(3) 0.0320(18) Uani 1 1 d . . . . .
O35 O 0.3307(5) 0.4742(4) 0.4488(4) 0.059(3) Uani 1 1 d . . . . .
O45 O 0.4928(5) 0.4780(5) 0.4579(3) 0.056(2) Uani 1 1 d . . . . .
H45 H 0.4895 0.4672 0.4887 0.084 Uiso 1 1 calc R U . . .
S6 S 1.0707(4) 0.6506(4) 0.4444(3) 0.0343(10) Uani 0.760(5) 1 d D U P A 1
O16 O 0.9761(6) 0.6687(6) 0.4481(4) 0.047(3) Uani 0.760(5) 1 d D U P A 1
O26 O 1.1269(6) 0.7036(5) 0.4724(4) 0.036(2) Uani 0.760(5) 1 d D U P A 1
O36 O 1.1051(7) 0.6436(5) 0.3926(4) 0.044(3) Uani 0.760(5) 1 d D . P A 1
O46 O 1.0880(6) 0.5724(4) 0.4674(3) 0.029(2) Uani 0.760(5) 1 d D . P A 1
H46 H 1.0453 0.5612 0.4869 0.043 Uiso 0.760(5) 1 calc R U P A 1
S6X S 1.0575(12) 0.6543(12) 0.4447(8) 0.0339(16) Uiso 0.240(5) 1 d D U P A 2
O16X O 0.9985(19) 0.7182(15) 0.4414(13) 0.050(4) Uiso 0.240(5) 1 d D U P A 2
O26X O 1.1519(14) 0.6784(16) 0.4422(13) 0.037(4) Uiso 0.240(5) 1 d D U P A 2
O36X O 1.031(3) 0.5998(18) 0.4058(13) 0.083(13) Uiso 0.240(5) 1 d D . P A 2
O46X O 1.035(3) 0.622(2) 0.4973(11) 0.101(16) Uiso 0.240(5) 1 d D . P A 2
H46X H 1.0460 0.5762 0.4978 0.152 Uiso 0.240(5) 1 calc R U P A 2
S7 S 0.2751(8) 0.4037(7) 0.7412(5) 0.036(3) Uiso 0.240(5) 1 d D U P A 2
O17 O 0.2115(14) 0.4498(12) 0.7134(9) 0.019(4) Uiso 0.240(5) 1 d D U P A 2
O27 O 0.229(2) 0.3378(14) 0.7600(14) 0.097(15) Uiso 0.240(5) 1 d D . P A 2
O37 O 0.327(3) 0.432(2) 0.7845(11) 0.120(19) Uiso 0.240(5) 1 d D . P A 2
O47 O 0.3348(16) 0.3872(15) 0.6953(8) 0.013(4) Uiso 0.240(5) 1 d D U P A 2
H47A H 0.3276 0.4211 0.6737 0.020 Uiso 0.240(5) 1 calc R U P A 2
O1W O 0.7603(5) 0.4229(4) 0.6496(3) 0.051(2) Uani 1 1 d D . . . .
H1W H 0.8052 0.4207 0.6302 0.077 Uiso 1 1 d DR U . . .
H2W H 0.7133 0.4186 0.6320 0.077 Uiso 1 1 d DR U . . .
O2W O 0.7388(5) 0.0691(4) 0.6348(3) 0.051(2) Uani 1 1 d D . . . .
H3W H 0.7649 0.0595 0.6075 0.076 Uiso 1 1 d DR U . . .
H4W H 0.7000 0.0358 0.6400 0.076 Uiso 1 1 d DR U . . .
O3W O 0.3796(7) 0.4709(6) 0.8260(4) 0.052(3) Uani 0.760(5) 1 d D . P A 1
H5W H 0.3319 0.4864 0.8123 0.078 Uiso 0.760(5) 1 d DR U P A 1
H6W H 0.3875 0.4952 0.8527 0.078 Uiso 0.760(5) 1 d DR U P A 1
O4W O 0.7446(6) 0.7728(5) 0.6383(3) 0.074(3) Uani 1 1 d D . . . .
H7W H 0.7000 0.7905 0.6227 0.111 Uiso 1 1 d DR U . . .
H8W H 0.7814 0.8079 0.6434 0.111 Uiso 1 1 d DR U . . .
O5W O 0.8709(7) 0.8588(6) 0.6768(4) 0.096(4) Uani 1 1 d D . . . .
H9W H 0.8470 0.8718 0.7042 0.144 Uiso 1 1 d DR U . . .
H10W H 0.9110 0.8904 0.6695 0.144 Uiso 1 1 d DR U . . .
O6W O 0.2583(5) 0.6391(4) 0.5280(3) 0.046(2) Uani 1 1 d D . . . .
H11W H 0.2170 0.6587 0.5107 0.070 Uiso 1 1 d DR U . . .
H12W H 0.2923 0.6151 0.5084 0.070 Uiso 1 1 d DR U . . .
O7W O 0.2016(5) 0.5436(4) 0.5880(3) 0.042(2) Uani 1 1 d D . . . .
H13W H 0.2213 0.5752 0.5673 0.062 Uiso 1 1 d DR U . . .
H14W H 0.1555 0.5234 0.5756 0.062 Uiso 1 1 d DR U . . .
O8W O 0.3232(5) 0.4514(4) 0.6032(4) 0.060(3) Uani 1 1 d D . . . .
H15W H 0.2945 0.4913 0.5983 0.090 Uiso 1 1 d DR U . . .
H16W H 0.3768 0.4581 0.5938 0.090 Uiso 1 1 d DR U . . .
O1M O 0.253(2) 0.4351(16) 0.7584(10) 0.042(5) Uiso 0.2532(17) 1 d D U P A 1
H1M H 0.1964 0.4377 0.7574 0.063 Uiso 0.2532(17) 1 calc R U P A 1
C1M C 0.286(3) 0.407(2) 0.7121(12) 0.019(3) Uiso 0.2532(17) 1 d D U P A 1
H1MA H 0.2536 0.4312 0.6841 0.029 Uiso 0.2532(17) 1 d R U P A 1
H1MB H 0.2763 0.3530 0.7107 0.029 Uiso 0.2532(17) 1 d R U P A 1
H1MC H 0.3503 0.4184 0.7097 0.029 Uiso 0.2532(17) 1 d R U P A 1
O2M O 0.3387(15) 0.4077(13) 0.6970(10) 0.009(4) Uiso 0.2532(17) 1 d D U P A 3
H2M H 0.3433 0.4252 0.6678 0.013 Uiso 0.2532(17) 1 calc R U P A 3
C2M C 0.2508(17) 0.421(2) 0.7154(16) 0.021(3) Uiso 0.2532(17) 1 d D U P A 3
H2MA H 0.2487 0.4030 0.7503 0.032 Uiso 0.2532(17) 1 d R U P A 3
H2MB H 0.2045 0.3950 0.6956 0.032 Uiso 0.2532(17) 1 d R U P A 3
H2MC H 0.2394 0.4749 0.7147 0.032 Uiso 0.2532(17) 1 d R U P A 3
O3M O 0.1953(9) 0.4386(10) 0.6871(7) 0.005(4) Uiso 0.2532(17) 1 d D U P A 4
H3M H 0.2132 0.4508 0.6582 0.007 Uiso 0.2532(17) 1 calc R U P A 4
C3M C 0.2704 0.4212 0.7176 0.022 Uiso 0.2532 1 d D U P A 4
H3MA H 0.2969 0.4612 0.7319 0.032 Uiso 0.2532 1 d . U P A 4
H3MB H 0.3121 0.3874 0.6988 0.032 Uiso 0.2532 1 d . U P A 4
H3MC H 0.2474 0.3848 0.7470 0.032 Uiso 0.2532 1 d . U P A 4


_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 C5 1.339(12) . ?
N1 C1 1.348(12) . ?
N2 C7 1.494(11) . ?
N2 C6 1.530(12) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C11 1.473(12) . ?
N3 C12 1.509(12) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C13 1.332(13) . ?
N4 C17 1.345(12) . ?
N5 C19 1.483(12) . ?
N5 C18 1.494(11) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N6 C24 1.471(11) . ?
N6 C23 1.484(12) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N7 C29 1.355(12) . ?
N7 C25 1.371(12) . ?
N8 C30 1.475(12) . ?
N8 C31 1.512(11) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N9 C36 1.484(12) . ?
N9 C35 1.494(12) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N10 C41 1.325(12) . ?
N10 C37 1.329(12) . ?
N11 C42 1.472(11) . ?
N11 C43 1.501(11) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N12 C48 1.481(11) . ?
N12 C47 1.503(11) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
C1 C2 1.388(13) . ?
C1 C48 1.501(13) . ?
C2 C3 1.379(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.521(13) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 C8 1.526(13) . ?
C7 C11 1.541(13) . ?
C7 H7 1.0000 . ?
C8 C9 1.545(14) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 C10 1.480(14) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C10 C11 1.584(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C12 C13 1.495(13) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 C14 1.354(13) . ?
C14 C15 1.388(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.497(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.553(14) . ?
C19 C23 1.554(13) . ?
C19 H19 1.0000 . ?
C20 C21 1.493(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.510(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.487(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.374(13) . ?
C26 C27 1.384(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.504(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.506(13) . ?
C31 C32 1.551(13) . ?
C31 H31 1.0000 . ?
C32 C33 1.524(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.542(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.504(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C36 C37 1.516(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.384(14) . ?
C38 C39 1.367(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.536(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.540(13) . ?
C43 C47 1.548(13) . ?
C43 H43 1.0000 . ?
C44 C45 1.523(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.530(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.533(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
S1 O11 1.442(7) . ?
S1 O31 1.456(7) . ?
S1 O21 1.464(7) . ?
S1 O41 1.542(7) . ?
O41 H41 0.8400 . ?
S2 O12 1.454(6) . ?
S2 O42 1.474(6) . ?
S2 O32 1.476(7) . ?
S2 O22 1.487(6) . ?
S3 O23 1.447(7) . ?
S3 O13 1.451(7) . ?
S3 O33 1.475(7) . ?
S3 O43 1.536(7) . ?
O43 H43A 0.8400 . ?
S4 O24 1.463(9) . ?
S4 O14 1.464(9) . ?
S4 O34 1.476(9) . ?
S4 O44 1.487(9) . ?
S4X O24X 1.447(7) . ?
S4X O14X 1.451(8) . ?
S4X O34X 1.475(8) . ?
S4X O44X 1.535(8) . ?
O44X H44X 0.8400 . ?
S5 O15 1.405(9) . ?
S5 O25 1.462(7) . ?
S5 O35 1.464(8) . ?
S5 O45 1.532(8) . ?
O45 H45 0.8400 . ?
S6 O16 1.440(10) . ?
S6 O26 1.462(9) . ?
S6 O36 1.474(10) . ?
S6 O46 1.546(9) . ?
O46 H46 0.8400 . ?
S6X O16X 1.440(10) . ?
S6X O26X 1.462(10) . ?
S6X O36X 1.474(11) . ?
S6X O46X 1.546(10) . ?
O46X H46X 0.8400 . ?
S7 O27 1.446(7) . ?
S7 O17 1.452(8) . ?
S7 O37 1.474(8) . ?
S7 O47 1.535(8) . ?
O47 H47A 0.8400 . ?
O1W H1W 0.8413 . ?
O1W H2W 0.8414 . ?
O2W H3W 0.8382 . ?
O2W H4W 0.8400 . ?
O3W H5W 0.8401 . ?
O3W H6W 0.8403 . ?
O4W H7W 0.8401 . ?
O4W H8W 0.8407 . ?
O5W H9W 0.8407 . ?
O5W H10W 0.8406 . ?
O6W H11W 0.8400 . ?
O6W H12W 0.8410 . ?
O7W H13W 0.8401 . ?
O7W H14W 0.8395 . ?
O8W H15W 0.8403 . ?
O8W H16W 0.8397 . ?
O1M C1M 1.409(3) . ?
O1M H1M 0.8400 . ?
C1M H1MA 0.9798 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9799 . ?
O2M C2M 1.409(3) . ?
O2M H2M 0.8400 . ?
C2M H2MA 0.9798 . ?
C2M H2MB 0.9802 . ?
C2M H2MC 0.9796 . ?
O3M C3M 1.410(3) . ?
O3M H3M 0.8400 . ?
C3M H3MA 0.8985 . ?
C3M H3MB 0.9982 . ?
C3M H3MC 1.0722 . ?

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 N1 C1 116.8(8) . . ?
C7 N2 C6 110.5(8) . . ?
C7 N2 H2A 109.6 . . ?
C6 N2 H2A 109.6 . . ?
C7 N2 H2B 109.6 . . ?
C6 N2 H2B 109.6 . . ?
H2A N2 H2B 108.1 . . ?
C11 N3 C12 116.6(8) . . ?
C11 N3 H3A 108.1 . . ?
C12 N3 H3A 108.1 . . ?
C11 N3 H3B 108.1 . . ?
C12 N3 H3B 108.1 . . ?
H3A N3 H3B 107.3 . . ?
C13 N4 C17 117.9(9) . . ?
C19 N5 C18 117.4(8) . . ?
C19 N5 H5A 107.9 . . ?
C18 N5 H5A 107.9 . . ?
C19 N5 H5B 107.9 . . ?
C18 N5 H5B 107.9 . . ?
H5A N5 H5B 107.2 . . ?
C24 N6 C23 113.8(8) . . ?
C24 N6 H6A 108.8 . . ?
C23 N6 H6A 108.8 . . ?
C24 N6 H6B 108.8 . . ?
C23 N6 H6B 108.8 . . ?
H6A N6 H6B 107.7 . . ?
C29 N7 C25 117.2(8) . . ?
C30 N8 C31 112.1(7) . . ?
C30 N8 H8A 109.2 . . ?
C31 N8 H8A 109.2 . . ?
C30 N8 H8B 109.2 . . ?
C31 N8 H8B 109.2 . . ?
H8A N8 H8B 107.9 . . ?
C36 N9 C35 114.9(8) . . ?
C36 N9 H9A 108.5 . . ?
C35 N9 H9A 108.5 . . ?
C36 N9 H9B 108.5 . . ?
C35 N9 H9B 108.5 . . ?
H9A N9 H9B 107.5 . . ?
C41 N10 C37 118.0(9) . . ?
C42 N11 C43 115.5(7) . . ?
C42 N11 H11A 108.4 . . ?
C43 N11 H11A 108.4 . . ?
C42 N11 H11B 108.4 . . ?
C43 N11 H11B 108.4 . . ?
H11A N11 H11B 107.5 . . ?
C48 N12 C47 113.2(7) . . ?
C48 N12 H12A 108.9 . . ?
C47 N12 H12A 108.9 . . ?
C48 N12 H12B 108.9 . . ?
C47 N12 H12B 108.9 . . ?
H12A N12 H12B 107.8 . . ?
N1 C1 C2 122.9(9) . . ?
N1 C1 C48 117.0(8) . . ?
C2 C1 C48 120.1(9) . . ?
C3 C2 C1 118.5(10) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.3(10) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 118.5(9) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 124.0(9) . . ?
N1 C5 C6 118.8(8) . . ?
C4 C5 C6 117.2(9) . . ?
C5 C6 N2 109.7(8) . . ?
C5 C6 H6C 109.7 . . ?
N2 C6 H6C 109.7 . . ?
C5 C6 H6D 109.7 . . ?
N2 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
N2 C7 C8 112.4(8) . . ?
N2 C7 C11 111.6(8) . . ?
C8 C7 C11 106.7(8) . . ?
N2 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
C11 C7 H7 108.7 . . ?
C7 C8 C9 105.9(8) . . ?
C7 C8 H8C 110.6 . . ?
C9 C8 H8C 110.6 . . ?
C7 C8 H8D 110.6 . . ?
C9 C8 H8D 110.6 . . ?
H8C C8 H8D 108.7 . . ?
C10 C9 C8 104.1(9) . . ?
C10 C9 H9C 110.9 . . ?
C8 C9 H9C 110.9 . . ?
C10 C9 H9D 110.9 . . ?
C8 C9 H9D 110.9 . . ?
H9C C9 H9D 109.0 . . ?
C9 C10 C11 102.6(8) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.2 . . ?
N3 C11 C7 114.8(8) . . ?
N3 C11 C10 116.0(8) . . ?
C7 C11 C10 102.1(8) . . ?
N3 C11 H11 107.8 . . ?
C7 C11 H11 107.8 . . ?
C10 C11 H11 107.8 . . ?
C13 C12 N3 110.5(8) . . ?
C13 C12 H12C 109.5 . . ?
N3 C12 H12C 109.5 . . ?
C13 C12 H12D 109.5 . . ?
N3 C12 H12D 109.5 . . ?
H12C C12 H12D 108.1 . . ?
N4 C13 C14 123.2(10) . . ?
N4 C13 C12 115.6(9) . . ?
C14 C13 C12 121.2(10) . . ?
C13 C14 C15 119.4(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 118.7(10) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 118.8(10) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N4 C17 C16 121.9(10) . . ?
N4 C17 C18 116.7(8) . . ?
C16 C17 C18 121.4(9) . . ?
N5 C18 C17 110.0(8) . . ?
N5 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
N5 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N5 C19 C20 114.8(8) . . ?
N5 C19 C23 114.7(8) . . ?
C20 C19 C23 106.8(8) . . ?
N5 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
C23 C19 H19 106.7 . . ?
C21 C20 C19 101.8(8) . . ?
C21 C20 H20A 111.4 . . ?
C19 C20 H20A 111.4 . . ?
C21 C20 H20B 111.4 . . ?
C19 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
C20 C21 C22 103.3(8) . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C21 105.8(9) . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
N6 C23 C22 115.0(8) . . ?
N6 C23 C19 109.2(8) . . ?
C22 C23 C19 103.9(8) . . ?
N6 C23 H23 109.5 . . ?
C22 C23 H23 109.5 . . ?
C19 C23 H23 109.5 . . ?
N6 C24 C25 112.1(8) . . ?
N6 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
N6 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N7 C25 C26 122.0(9) . . ?
N7 C25 C24 116.7(8) . . ?
C26 C25 C24 121.2(9) . . ?
C25 C26 C27 119.9(10) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 118.7(9) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 118.9(10) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N7 C29 C28 123.3(9) . . ?
N7 C29 C30 115.9(9) . . ?
C28 C29 C30 120.7(9) . . ?
N8 C30 C29 111.9(8) . . ?
N8 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N8 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C35 C31 N8 112.8(8) . . ?
C35 C31 C32 105.0(8) . . ?
N8 C31 C32 110.0(8) . . ?
C35 C31 H31 109.7 . . ?
N8 C31 H31 109.7 . . ?
C32 C31 H31 109.7 . . ?
C33 C32 C31 106.3(8) . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C32 C33 C34 102.3(9) . . ?
C32 C33 H33A 111.3 . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
C34 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C35 C34 C33 102.0(8) . . ?
C35 C34 H34A 111.4 . . ?
C33 C34 H34A 111.4 . . ?
C35 C34 H34B 111.4 . . ?
C33 C34 H34B 111.4 . . ?
H34A C34 H34B 109.2 . . ?
N9 C35 C34 114.5(8) . . ?
N9 C35 C31 115.1(8) . . ?
C34 C35 C31 104.8(8) . . ?
N9 C35 H35 107.3 . . ?
C34 C35 H35 107.3 . . ?
C31 C35 H35 107.3 . . ?
N9 C36 C37 110.9(9) . . ?
N9 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
N10 C37 C38 123.8(10) . . ?
N10 C37 C36 116.8(9) . . ?
C38 C37 C36 119.5(10) . . ?
C39 C38 C37 117.3(11) . . ?
C39 C38 H38 121.3 . . ?
C37 C38 H38 121.3 . . ?
C38 C39 C40 120.3(10) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 117.8(10) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
N10 C41 C40 122.8(10) . . ?
N10 C41 C42 116.7(8) . . ?
C40 C41 C42 120.5(9) . . ?
N11 C42 C41 109.5(8) . . ?
N11 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
N11 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
N11 C43 C44 113.4(8) . . ?
N11 C43 C47 112.7(8) . . ?
C44 C43 C47 105.6(8) . . ?
N11 C43 H43 108.3 . . ?
C44 C43 H43 108.3 . . ?
C47 C43 H43 108.3 . . ?
C45 C44 C43 106.1(8) . . ?
C45 C44 H44A 110.5 . . ?
C43 C44 H44A 110.5 . . ?
C45 C44 H44B 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C44 C45 C46 101.4(8) . . ?
C44 C45 H45A 111.5 . . ?
C46 C45 H45A 111.5 . . ?
C44 C45 H45B 111.5 . . ?
C46 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
C45 C46 C47 102.4(8) . . ?
C45 C46 H46A 111.3 . . ?
C47 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
C47 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
N12 C47 C46 112.8(8) . . ?
N12 C47 C43 111.3(8) . . ?
C46 C47 C43 102.8(8) . . ?
N12 C47 H47 109.9 . . ?
C46 C47 H47 109.9 . . ?
C43 C47 H47 109.9 . . ?
N12 C48 C1 111.5(8) . . ?
N12 C48 H48A 109.3 . . ?
C1 C48 H48A 109.3 . . ?
N12 C48 H48B 109.3 . . ?
C1 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
O11 S1 O31 112.8(4) . . ?
O11 S1 O21 112.9(4) . . ?
O31 S1 O21 111.6(4) . . ?
O11 S1 O41 104.5(4) . . ?
O31 S1 O41 108.2(4) . . ?
O21 S1 O41 106.4(4) . . ?
S1 O41 H41 109.5 . . ?
O12 S2 O42 110.4(4) . . ?
O12 S2 O32 111.5(4) . . ?
O42 S2 O32 108.5(4) . . ?
O12 S2 O22 109.6(4) . . ?
O42 S2 O22 107.9(4) . . ?
O32 S2 O22 108.9(4) . . ?
O23 S3 O13 112.2(5) . . ?
O23 S3 O33 111.5(4) . . ?
O13 S3 O33 111.7(4) . . ?
O23 S3 O43 108.1(5) . . ?
O13 S3 O43 105.7(4) . . ?
O33 S3 O43 107.3(5) . . ?
S3 O43 H43A 109.5 . . ?
O24 S4 O14 109.9(6) . . ?
O24 S4 O34 110.4(6) . . ?
O14 S4 O34 109.1(6) . . ?
O24 S4 O44 109.3(6) . . ?
O14 S4 O44 109.6(6) . . ?
O34 S4 O44 108.6(6) . . ?
O24X S4X O14X 111.9(19) . . ?
O24X S4X O34X 111(2) . . ?
O14X S4X O34X 114(2) . . ?
O24X S4X O44X 104.5(17) . . ?
O14X S4X O44X 106.8(19) . . ?
O34X S4X O44X 108(2) . . ?
S4X O44X H44X 109.5 . . ?
O15 S5 O25 114.3(5) . . ?
O15 S5 O35 110.8(6) . . ?
O25 S5 O35 111.6(5) . . ?
O15 S5 O45 104.3(6) . . ?
O25 S5 O45 108.0(5) . . ?
O35 S5 O45 107.1(5) . . ?
S5 O45 H45 109.5 . . ?
O16 S6 O26 112.0(7) . . ?
O16 S6 O36 114.7(7) . . ?
O26 S6 O36 109.5(7) . . ?
O16 S6 O46 109.7(7) . . ?
O26 S6 O46 106.8(6) . . ?
O36 S6 O46 103.6(6) . . ?
S6 O46 H46 109.5 . . ?
O16X S6X O26X 110(2) . . ?
O16X S6X O36X 109(2) . . ?
O26X S6X O36X 115(2) . . ?
O16X S6X O46X 102(2) . . ?
O26X S6X O46X 111(2) . . ?
O36X S6X O46X 109(2) . . ?
S6X O46X H46X 109.5 . . ?
O27 S7 O17 109.5(18) . . ?
O27 S7 O37 105(2) . . ?
O17 S7 O37 123(2) . . ?
O27 S7 O47 112.8(19) . . ?
O17 S7 O47 94.4(15) . . ?
O37 S7 O47 113(2) . . ?
S7 O47 H47A 109.5 . . ?
H1W O1W H2W 108.1 . . ?
H3W O2W H4W 108.3 . . ?
H5W O3W H6W 108.1 . . ?
H7W O4W H8W 107.9 . . ?
H9W O5W H10W 108.1 . . ?
H11W O6W H12W 108.1 . . ?
H13W O7W H14W 108.2 . . ?
H15W O8W H16W 108.1 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 110.1 . . ?
O1M C1M H1MB 109.6 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 108.7 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2MA 107.6 . . ?
O2M C2M H2MB 112.3 . . ?
H2MA C2M H2MB 109.5 . . ?
O2M C2M H2MC 108.5 . . ?
H2MA C2M H2MC 109.6 . . ?
H2MB C2M H2MC 109.4 . . ?
C3M O3M H3M 109.5 . . ?
O3M C3M H3MA 114.3 . . ?
O3M C3M H3MB 109.4 . . ?
H3MA C3M H3MB 115.0 . . ?
O3M C3M H3MC 107.6 . . ?
H3MA C3M H3MC 108.3 . . ?
H3MB C3M H3MC 101.2 . . ?

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
C5 N1 C1 C2 0.4(14) . . . . ?
C5 N1 C1 C48 -179.7(8) . . . . ?
N1 C1 C2 C3 -0.7(15) . . . . ?
C48 C1 C2 C3 179.4(9) . . . . ?
C1 C2 C3 C4 0.5(14) . . . . ?
C2 C3 C4 C5 -0.2(15) . . . . ?
C1 N1 C5 C4 -0.1(14) . . . . ?
C1 N1 C5 C6 -177.5(9) . . . . ?
C3 C4 C5 N1 -0.1(15) . . . . ?
C3 C4 C5 C6 177.4(9) . . . . ?
N1 C5 C6 N2 -7.0(13) . . . . ?
C4 C5 C6 N2 175.3(8) . . . . ?
C7 N2 C6 C5 179.4(8) . . . . ?
C6 N2 C7 C8 69.7(10) . . . . ?
C6 N2 C7 C11 -170.4(8) . . . . ?
N2 C7 C8 C9 120.0(9) . . . . ?
C11 C7 C8 C9 -2.7(10) . . . . ?
C7 C8 C9 C10 28.6(11) . . . . ?
C8 C9 C10 C11 -42.3(10) . . . . ?
C12 N3 C11 C7 66.6(11) . . . . ?
C12 N3 C11 C10 -52.3(12) . . . . ?
N2 C7 C11 N3 88.2(10) . . . . ?
C8 C7 C11 N3 -148.6(8) . . . . ?
N2 C7 C11 C10 -145.3(8) . . . . ?
C8 C7 C11 C10 -22.2(10) . . . . ?
C9 C10 C11 N3 165.7(9) . . . . ?
C9 C10 C11 C7 40.1(10) . . . . ?
C11 N3 C12 C13 -164.1(8) . . . . ?
C17 N4 C13 C14 1.1(14) . . . . ?
C17 N4 C13 C12 179.9(9) . . . . ?
N3 C12 C13 N4 -20.5(12) . . . . ?
N3 C12 C13 C14 158.4(9) . . . . ?
N4 C13 C14 C15 -2.5(16) . . . . ?
C12 C13 C14 C15 178.8(10) . . . . ?
C13 C14 C15 C16 1.8(16) . . . . ?
C14 C15 C16 C17 0.0(15) . . . . ?
C13 N4 C17 C16 0.9(14) . . . . ?
C13 N4 C17 C18 -179.8(8) . . . . ?
C15 C16 C17 N4 -1.4(15) . . . . ?
C15 C16 C17 C18 179.3(9) . . . . ?
C19 N5 C18 C17 -170.9(8) . . . . ?
N4 C17 C18 N5 -1.0(12) . . . . ?
C16 C17 C18 N5 178.4(9) . . . . ?
C18 N5 C19 C20 -63.3(11) . . . . ?
C18 N5 C19 C23 61.0(11) . . . . ?
N5 C19 C20 C21 156.9(8) . . . . ?
C23 C19 C20 C21 28.6(10) . . . . ?
C19 C20 C21 C22 -41.7(10) . . . . ?
C20 C21 C22 C23 40.8(10) . . . . ?
C24 N6 C23 C22 61.5(11) . . . . ?
C24 N6 C23 C19 177.7(8) . . . . ?
C21 C22 C23 N6 97.6(9) . . . . ?
C21 C22 C23 C19 -21.6(10) . . . . ?
N5 C19 C23 N6 104.2(10) . . . . ?
C20 C19 C23 N6 -127.4(9) . . . . ?
N5 C19 C23 C22 -132.6(9) . . . . ?
C20 C19 C23 C22 -4.2(10) . . . . ?
C23 N6 C24 C25 172.2(8) . . . . ?
C29 N7 C25 C26 -0.4(14) . . . . ?
C29 N7 C25 C24 -178.1(9) . . . . ?
N6 C24 C25 N7 -10.7(13) . . . . ?
N6 C24 C25 C26 171.6(9) . . . . ?
N7 C25 C26 C27 0.2(16) . . . . ?
C24 C25 C26 C27 177.7(9) . . . . ?
C25 C26 C27 C28 -0.5(15) . . . . ?
C26 C27 C28 C29 1.0(15) . . . . ?
C25 N7 C29 C28 1.0(14) . . . . ?
C25 N7 C29 C30 -178.8(9) . . . . ?
C27 C28 C29 N7 -1.3(15) . . . . ?
C27 C28 C29 C30 178.5(9) . . . . ?
C31 N8 C30 C29 -173.7(8) . . . . ?
N7 C29 C30 N8 -16.0(13) . . . . ?
C28 C29 C30 N8 164.1(9) . . . . ?
C30 N8 C31 C35 -166.6(8) . . . . ?
C30 N8 C31 C32 76.6(10) . . . . ?
C35 C31 C32 C33 -0.5(11) . . . . ?
N8 C31 C32 C33 121.1(9) . . . . ?
C31 C32 C33 C34 26.0(10) . . . . ?
C32 C33 C34 C35 -42.1(10) . . . . ?
C36 N9 C35 C34 -62.2(11) . . . . ?
C36 N9 C35 C31 59.4(12) . . . . ?
C33 C34 C35 N9 169.8(8) . . . . ?
C33 C34 C35 C31 42.7(10) . . . . ?
N8 C31 C35 N9 87.3(10) . . . . ?
C32 C31 C35 N9 -152.9(8) . . . . ?
N8 C31 C35 C34 -146.0(8) . . . . ?
C32 C31 C35 C34 -26.2(10) . . . . ?
C35 N9 C36 C37 -176.2(9) . . . . ?
C41 N10 C37 C38 1.6(15) . . . . ?
C41 N10 C37 C36 -179.6(10) . . . . ?
N9 C36 C37 N10 -5.5(14) . . . . ?
N9 C36 C37 C38 173.3(9) . . . . ?
N10 C37 C38 C39 -0.4(16) . . . . ?
C36 C37 C38 C39 -179.1(11) . . . . ?
C37 C38 C39 C40 -1.2(17) . . . . ?
C38 C39 C40 C41 1.5(16) . . . . ?
C37 N10 C41 C40 -1.3(15) . . . . ?
C37 N10 C41 C42 179.0(9) . . . . ?
C39 C40 C41 N10 -0.3(16) . . . . ?
C39 C40 C41 C42 179.4(9) . . . . ?
C43 N11 C42 C41 179.6(8) . . . . ?
N10 C41 C42 N11 1.7(12) . . . . ?
C40 C41 C42 N11 -178.0(9) . . . . ?
C42 N11 C43 C44 -62.9(10) . . . . ?
C42 N11 C43 C47 57.0(11) . . . . ?
N11 C43 C44 C45 116.1(8) . . . . ?
C47 C43 C44 C45 -7.9(11) . . . . ?
C43 C44 C45 C46 33.1(11) . . . . ?
C44 C45 C46 C47 -46.2(10) . . . . ?
C48 N12 C47 C46 55.7(11) . . . . ?
C48 N12 C47 C43 170.7(8) . . . . ?
C45 C46 C47 N12 161.3(8) . . . . ?
C45 C46 C47 C43 41.3(10) . . . . ?
N11 C43 C47 N12 94.1(9) . . . . ?
C44 C43 C47 N12 -141.5(8) . . . . ?
N11 C43 C47 C46 -144.9(8) . . . . ?
C44 C43 C47 C46 -20.5(10) . . . . ?
C47 N12 C48 C1 175.2(8) . . . . ?
N1 C1 C48 N12 -8.6(13) . . . . ?
C2 C1 C48 N12 171.3(9) . . . . ?

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
N2 H2A O31 0.91 1.87 2.757(10) 164.5 .
N2 H2B O32 0.91 1.83 2.701(11) 158.9 .
N3 H3A O32 0.91 1.90 2.777(10) 160.5 .
N3 H3B O13 0.91 1.98 2.777(11) 144.7 .
N3 H3B O1W 0.91 2.54 3.093(12) 119.9 .
N5 H5A O33 0.91 1.90 2.729(10) 150.5 .
N5 H5B O22 0.91 1.86 2.745(10) 163.4 .
N6 H6A O33 0.91 2.03 2.863(11) 151.5 .
N6 H6B O44 0.91 1.86 2.758(11) 168.7 .
N6 H6B O34X 0.91 2.01 2.76(3) 138.8 .
N6 H6B O46X 0.91 2.47 3.18(4) 134.7 .
N8 H8A O14 0.91 1.89 2.780(11) 163.8 .
N8 H8A O14X 0.91 2.05 2.86(3) 148.7 .
N8 H8B O23 0.91 1.86 2.756(10) 168.3 .
N9 H9A O11 0.91 1.94 2.773(10) 152.1 .
N9 H9B O14 0.91 2.00 2.840(11) 151.9 .
N9 H9B O14X 0.91 1.80 2.66(3) 155.4 .
N11 H11A O24 0.91 1.87 2.744(11) 159.2 .
N11 H11A O24X 0.91 1.97 2.80(2) 150.8 .
N11 H11B O21 0.91 1.89 2.760(10) 158.5 .
N12 H12A O21 0.91 2.07 2.886(10) 148.0 .
N12 H12B O12 0.91 1.82 2.733(10) 177.5 .
C4 H4 O13 0.95 2.57 3.363(12) 141.7 3_646
C6 H6C O43 0.99 2.45 3.228(13) 134.7 3_646
C6 H6D O47 0.99 2.44 3.30(3) 144.9 .
C7 H7 O47 1.00 2.36 3.25(3) 148.4 .
C7 H7 O2M 1.00 2.39 3.32(3) 153.0 .
C8 H8D O36 0.99 2.50 3.434(14) 156.3 2_665
C12 H12C O37 0.99 2.43 3.40(4) 167.1 .
C12 H12C O3W 0.99 2.59 3.359(14) 134.7 .
C12 H12C O2M 0.99 2.44 3.18(3) 130.8 .
C16 H16 O16X 0.95 2.37 2.97(3) 120.0 4_466
C18 H18A O25 0.99 2.50 3.392(12) 149.7 .
C18 H18B O26 0.99 2.55 3.536(14) 171.0 4_466
C18 H18B O16X 0.99 2.48 3.23(3) 132.2 4_466
C19 H19 O34X 1.00 2.00 2.91(2) 150.6 .
C22 H22A O16 0.99 2.24 3.047(14) 137.7 .
C22 H22A O16X 0.99 2.59 3.53(3) 158.9 .
C23 H23 O26 1.00 2.46 3.315(13) 142.8 4_466
C23 H23 O26X 1.00 2.61 3.54(3) 154.0 4_466
C24 H24A O4W 0.99 2.54 3.267(15) 130.1 .
C24 H24B O16 0.99 2.47 3.287(16) 139.6 .
C24 H24B O16X 0.99 2.46 3.40(3) 158.9 .
C28 H28 O11 0.95 2.58 3.292(12) 131.6 3_756
C30 H30B O41 0.99 2.51 3.458(13) 160.0 3_756
C31 H31 O17 1.00 2.42 3.39(2) 164.3 1_655
C31 H31 O3M 1.00 2.51 3.44(2) 153.1 1_655
C32 H32A O15 0.99 2.61 3.386(14) 135.0 2_665
C35 H35 O1W 1.00 2.61 3.289(13) 124.7 .
C36 H36B O17 0.99 2.40 3.39(3) 175.2 1_655
C36 H36B O3M 0.99 2.20 3.14(2) 157.7 1_655
C38 H38 O27 0.95 2.47 3.30(4) 145.6 1_655
C40 H40 O45 0.95 2.58 3.354(13) 138.6 4_556
C42 H42A O12 0.99 2.34 3.272(12) 155.8 4_556
C43 H43 O22 1.00 2.41 3.405(12) 171.8 .
C46 H46A O34 0.99 2.48 3.328(13) 143.3 4_456
C47 H47 O35 1.00 2.45 3.415(13) 160.8 4_556
C48 H48B O24X 0.99 2.17 3.13(3) 163.7 4_456
C48 H48B O44X 0.99 2.49 3.14(3) 122.3 4_456
O41 H41 O2W 0.84 1.66 2.495(10) 174.0 .
O43 H43A O4W 0.84 1.63 2.470(12) 172.6 .
O44X H44X O7W 0.84 2.03 2.59(3) 123.1 1_655
O45 H45 O42 0.84 1.74 2.580(11) 176.0 .
O46 H46 O44 0.84 1.77 2.612(12) 176.7 .
O46X H46X O44X 0.84 1.92 2.67(5) 148.4 .
O47 H47A O8W 0.84 1.95 2.71(3) 149.3 .
O1W H1W O14 0.84 2.27 2.963(11) 139.7 .
O1W H2W O22 0.84 2.03 2.828(11) 157.3 .
O2W H3W O35 0.84 1.88 2.715(12) 171.7 4_556
O2W H4W O3W 0.84 1.88 2.690(12) 160.9 3_646
O3W H5W O1M 0.84 2.06 2.67(3) 128.9 .
O4W H7W O36 0.84 1.88 2.676(13) 158.3 4_466
O4W H7W O26X 0.84 1.95 2.69(3) 146.2 4_466
O4W H8W O5W 0.84 1.84 2.626(13) 156.1 .
O5W H9W O27 0.84 1.60 2.27(4) 135.2 3_656
O5W H9W O1M 0.84 2.11 2.86(3) 148.2 3_656
O5W H10W O15 0.84 2.05 2.677(14) 130.7 4_566
O6W H11W O26 0.84 1.86 2.699(12) 179.0 1_455
O6W H11W O26X 0.84 2.09 2.86(3) 151.7 1_455
O6W H12W O25 0.84 1.92 2.716(10) 156.7 .
O7W H13W O6W 0.84 1.64 2.480(11) 178.0 .
O7W H14W O34 0.84 1.80 2.596(11) 156.6 1_455
O7W H14W O44X 0.84 1.76 2.59(3) 167.1 1_455
O8W H15W O7W 0.84 1.68 2.472(10) 155.4 .
O8W H16W O42 0.84 1.96 2.734(11) 153.8 .
C1M H1MA O8W 0.98 2.41 3.05(4) 122.4 .
O2M H2M O8W 0.84 1.80 2.62(3) 164.4 .
O3M H3M O7W 0.84 2.50 3.232(19) 146.2 .
O3M H3M O8W 0.84 2.19 2.93(2) 147.8 .

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_4_l14rhc-mo
_database_code_depnum_ccdc_archive 'CCDC 2098692'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
##########################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H76 N12, 8(Cl), 9(H2 O)'
_chemical_formula_sum            'C48 H94 Cl8 N12 O9'
_chemical_formula_weight         1266.95

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   12.441(2)
_cell_length_b                   12.772(2)
_cell_length_c                   20.693(4)
_cell_angle_alpha                75.36(2)
_cell_angle_beta                 79.83(2)
_cell_angle_gamma                89.70(2)
_cell_volume                     3128.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    60334
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      36.21

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.420
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            126831
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.793
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             24381
_reflns_number_gt                21727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.979

_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1008P)²+2.3143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9363 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         24381
_refine_ls_number_parameters     1472
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_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
Cl1A Cl 0.84902(13) -0.22809(15) 1.21144(8) 0.0440(4) Uani 1 1 d . . . . .
Cl2A Cl 0.60288(12) -0.03803(13) 1.24469(7) 0.0360(3) Uani 1 1 d . . . . .
Cl3A Cl 0.6119(3) 0.0985(2) 1.37924(10) 0.0412(9) Uani 0.852(16) 1 d . U P A 1
Cl3X Cl 0.659(3) 0.0785(16) 1.3769(8) 0.057(5) Uiso 0.148(16) 1 d . U P A 2
Cl4A Cl 0.72258(14) -0.33538(16) 0.98039(9) 0.0493(4) Uani 1 1 d . . . . .
Cl5A Cl 0.82140(14) 0.18088(14) 1.05851(8) 0.0431(3) Uani 1 1 d . . . . .
Cl6A Cl 1.25562(15) -0.15333(16) 1.22494(9) 0.0500(4) Uani 1 1 d . . . . .
Cl7A Cl 0.8689(2) -0.5892(2) 1.31878(15) 0.0796(7) Uani 1 1 d . . . . .
Cl8A Cl 0.2973(6) -0.4637(7) 1.4087(4) 0.0509(16) Uiso 0.25 1 d . U P B 1
Cl8X Cl 0.2854(6) -0.4370(7) 1.4310(4) 0.0515(16) Uiso 0.25 1 d . U P C 2
O8WA O 0.30592(13) -0.52052(10) 1.38357(5) 0.065(3) Uiso 0.5 1 d DG U P D 3
H8WA H 0.2796 -0.5015 1.4189 0.098 Uiso 0.5 1 d DG U P D 3
H8WB H 0.2836 -0.5845 1.3884 0.098 Uiso 0.5 1 d DG U P D 3
Cl1B Cl 0.46999(9) 0.24026(7) 0.78651(5) 0.0408(3) Uani 1 1 d G . . . .
Cl2B Cl 0.24547(8) 0.04751(8) 0.76117(4) 0.0307(3) Uani 1 1 d G . . . .
Cl3B Cl 0.33877(11) -0.08806(11) 0.63195(4) 0.0433(3) Uani 1 1 d G . . . .
Cl4B Cl 0.21099(9) 0.34098(6) 1.02218(6) 0.0401(3) Uani 1 1 d G . . . .
Cl5B Cl 0.35935(5) -0.16803(5) 0.94321(4) 0.0405(3) Uani 1 1 d G . . . .
Cl6B Cl 0.87616(7) 0.16520(10) 0.77961(6) 0.0435(3) Uani 1 1 d G . . . .
Cl7B Cl 0.55573(14) 0.59978(8) 0.68094(7) 0.0977(8) Uani 1 1 d G . . . .
O8WB O 0.01595(15) 0.42848(13) 0.58260(7) 0.092(5) Uani 0.5 1 d DG . P D 1
H8WC H 0.0509 0.4763 0.5920 0.138 Uiso 0.5 1 d DR U P D 1
H8WD H 0.0505 0.4143 0.5474 0.138 Uiso 0.5 1 d DR U P D 1
Cl8B Cl 0.0178(3) 0.5076(3) 0.61167(16) 0.0468(7) Uani 0.5 1 d . . P E 2
Cl9 Cl 0.7436(2) -0.2172(3) 0.63629(14) 0.0888(8) Uani 1 1 d . . . . .
N1A N 0.9199(4) -0.1638(4) 1.0357(2) 0.0327(10) Uani 1 1 d . . . . .
N2A N 0.7112(4) -0.2116(4) 1.0941(2) 0.0293(9) Uani 1 1 d . . . . .
H2AA H 0.7101 -0.2567 1.0664 0.035 Uiso 1 1 calc R U . . .
H2AB H 0.7657 -0.2321 1.1182 0.035 Uiso 1 1 calc R U . . .
N3A N 0.6087(4) -0.3088(5) 1.2659(3) 0.0383(11) Uani 1 1 d . . . . .
H3AA H 0.5413 -0.2893 1.2832 0.046 Uiso 1 1 calc R U . . .
H3AB H 0.6563 -0.2516 1.2590 0.046 Uiso 1 1 calc R U . . .
N4A N 0.5903(5) -0.2909(6) 1.3934(3) 0.0539(16) Uani 1 1 d . . . . .
N5A N 0.4721(4) -0.1217(6) 1.4005(3) 0.0500(15) Uani 1 1 d . . . . .
H5AA H 0.5269 -0.0813 1.3692 0.060 Uiso 1 1 calc R U . . .
H5AB H 0.4511 -0.1752 1.3829 0.060 Uiso 1 1 calc R U . . .
N6A N 0.3923(5) 0.1013(6) 1.3048(3) 0.0531(16) Uani 1 1 d . . . . .
H6AA H 0.3698 0.1499 1.3293 0.064 Uiso 1 1 calc R U . . .
H6AB H 0.4661 0.0973 1.3013 0.064 Uiso 1 1 calc R U . . .
N7A N 0.5420(5) 0.2339(5) 1.2122(3) 0.0478(15) Uani 1 1 d . . . . .
N8A N 0.7588(4) 0.1848(4) 1.2092(3) 0.0389(12) Uani 1 1 d . . . . .
H8AA H 0.7020 0.1401 1.2351 0.047 Uiso 1 1 calc R U . . .
H8AB H 0.7729 0.1697 1.1679 0.047 Uiso 1 1 calc R U . . .
N9A N 0.8334(4) -0.0448(4) 1.2878(3) 0.0398(12) Uani 1 1 d . . . . .
H9A1 H 0.8616 -0.1060 1.2780 0.048 Uiso 1 1 calc R U . . .
H9A2 H 0.7642 -0.0415 1.2788 0.048 Uiso 1 1 calc R U . . .
N10A N 0.9451(4) -0.2093(5) 1.3518(3) 0.0427(13) Uani 1 1 d . . . . .
N11A N 1.0599(4) -0.3202(4) 1.2638(3) 0.0381(12) Uani 1 1 d . . . . .
H11A H 1.1175 -0.2714 1.2523 0.046 Uiso 1 1 calc R U . . .
H11B H 0.9996 -0.2836 1.2536 0.046 Uiso 1 1 calc R U . . .
N12A N 1.0473(4) -0.2915(4) 1.1071(3) 0.0331(10) Uani 1 1 d . . . . .
H12A H 0.9922 -0.3388 1.1080 0.040 Uiso 1 1 calc R U . . .
H12B H 1.0177 -0.2395 1.1270 0.040 Uiso 1 1 calc R U . . .
C1A C 1.0221(5) -0.1611(5) 1.0019(3) 0.0345(12) Uani 1 1 d . . . . .
C2A C 1.0584(6) -0.0883(6) 0.9389(3) 0.0451(17) Uani 1 1 d . . . . .
H2A H 1.1315 -0.0882 0.9157 0.054 Uiso 1 1 calc R U . . .
C3A C 0.9871(7) -0.0179(6) 0.9118(3) 0.0490(18) Uani 1 1 d . . . . .
H3A H 1.0096 0.0322 0.8690 0.059 Uiso 1 1 calc R U . . .
C4A C 0.8805(7) -0.0188(6) 0.9467(4) 0.0514(18) Uani 1 1 d . . . . .
H4A H 0.8298 0.0307 0.9282 0.062 Uiso 1 1 calc R U . . .
C5A C 0.8497(5) -0.0929(5) 1.0086(3) 0.0373(13) Uani 1 1 d . . . . .
C6A C 0.7374(5) -0.0979(5) 1.0507(3) 0.0390(13) Uani 1 1 d . . . . .
H6AC H 0.6829 -0.0767 1.0207 0.047 Uiso 1 1 calc R U . . .
H6AD H 0.7346 -0.0469 1.0799 0.047 Uiso 1 1 calc R U . . .
C7A C 0.6043(5) -0.2258(5) 1.1427(3) 0.0344(12) Uani 1 1 d . . . . .
H7A H 0.5938 -0.1629 1.1635 0.041 Uiso 1 1 calc R U . . .
C8A C 0.5063(5) -0.2395(5) 1.1084(3) 0.0394(14) Uani 1 1 d . . . . .
H8AC H 0.4421 -0.2023 1.1263 0.047 Uiso 1 1 calc R U . . .
H8AD H 0.5253 -0.2095 1.0586 0.047 Uiso 1 1 calc R U . . .
C9A C 0.4827(6) -0.3614(6) 1.1261(4) 0.0467(15) Uani 1 1 d . . . . .
H9AC H 0.5336 -0.3961 1.0961 0.056 Uiso 1 1 calc R U . . .
H9AD H 0.4066 -0.3785 1.1229 0.056 Uiso 1 1 calc R U . . .
C10A C 0.5015(6) -0.3975(6) 1.2003(4) 0.0471(16) Uani 1 1 d . . . . .
H10A H 0.4390 -0.3798 1.2320 0.057 Uiso 1 1 calc R U . . .
H10B H 0.5126 -0.4763 1.2139 0.057 Uiso 1 1 calc R U . . .
C11A C 0.6048(5) -0.3326(5) 1.1989(3) 0.0382(13) Uani 1 1 d . . . . .
H111 H 0.6703 -0.3738 1.1861 0.046 Uiso 1 1 calc R U . . .
C12A C 0.6427(6) -0.4030(7) 1.3170(4) 0.0525(18) Uani 1 1 d . . . . .
H12C H 0.5871 -0.4631 1.3288 0.063 Uiso 1 1 calc R U . . .
H12D H 0.7129 -0.4290 1.2972 0.063 Uiso 1 1 calc R U . . .
C13A C 0.6553(5) -0.3697(6) 1.3796(3) 0.0439(15) Uani 1 1 d . . . . .
C14A C 0.7259(6) -0.4203(6) 1.4226(4) 0.0517(18) Uani 1 1 d . . . . .
H14A H 0.7715 -0.4755 1.4115 0.062 Uiso 1 1 calc R U . . .
C15A C 0.7281(6) -0.3895(7) 1.4801(4) 0.059(2) Uani 1 1 d . . . . .
H15A H 0.7746 -0.4239 1.5102 0.071 Uiso 1 1 calc R U . . .
C16A C 0.6621(6) -0.3068(7) 1.4955(3) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.6637 -0.2837 1.5355 0.067 Uiso 1 1 calc R U . . .
C17A C 0.5941(6) -0.2597(7) 1.4505(3) 0.0502(17) Uani 1 1 d . . . . .
C18A C 0.5168(6) -0.1730(8) 1.4636(3) 0.0561(19) Uani 1 1 d . . . . .
H18A H 0.4559 -0.2052 1.5011 0.067 Uiso 1 1 calc R U . . .
H18B H 0.5558 -0.1171 1.4773 0.067 Uiso 1 1 calc R U . . .
C19A C 0.3797(5) -0.0528(7) 1.4102(3) 0.0485(17) Uani 1 1 d . . . . .
H19A H 0.4033 0.0091 1.4266 0.058 Uiso 1 1 calc R U . . .
C20A C 0.2783(6) -0.1128(8) 1.4605(4) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.2652 -0.1853 1.4537 0.072 Uiso 1 1 calc R U . . .
H20B H 0.2861 -0.1203 1.5082 0.072 Uiso 1 1 calc R U . . .
C21A C 0.1907(7) -0.0393(9) 1.4416(6) 0.075(3) Uani 1 1 d . . . . .
H21A H 0.1949 0.0265 1.4581 0.090 Uiso 1 1 calc R U . . .
H21B H 0.1178 -0.0759 1.4605 0.090 Uiso 1 1 calc R U . . .
C22A C 0.2120(7) -0.0114(10) 1.3646(5) 0.074(3) Uani 1 1 d . . . . .
H22A H 0.1823 0.0598 1.3460 0.089 Uiso 1 1 calc R U . . .
H22B H 0.1772 -0.0670 1.3484 0.089 Uiso 1 1 calc R U . . .
C23A C 0.3395(5) -0.0077(8) 1.3419(4) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.3586 -0.0592 1.3127 0.066 Uiso 1 1 calc R U . . .
C24A C 0.3659(6) 0.1403(8) 1.2361(4) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.2906 0.1664 1.2397 0.073 Uiso 1 1 calc R U . . .
H24B H 0.3690 0.0796 1.2142 0.073 Uiso 1 1 calc R U . . .
C25A C 0.4431(6) 0.2291(7) 1.1934(4) 0.055(2) Uani 1 1 d . . . . .
C26A C 0.4199(7) 0.3029(7) 1.1353(4) 0.055(2) Uani 1 1 d . . . . .
H26A H 0.3508 0.2997 1.1222 0.066 Uiso 1 1 calc R U . . .
C27A C 0.4975(9) 0.3791(7) 1.0982(5) 0.069(3) Uani 1 1 d . . . . .
H27A H 0.4822 0.4299 1.0590 0.082 Uiso 1 1 calc R U . . .
C28A C 0.5996(8) 0.3840(6) 1.1168(4) 0.059(2) Uani 1 1 d . . . . .
H28A H 0.6543 0.4372 1.0912 0.071 Uiso 1 1 calc R U . . .
C29A C 0.6176(7) 0.3074(6) 1.1745(4) 0.0481(17) Uani 1 1 d . . . . .
C30A C 0.7247(7) 0.3003(6) 1.1996(4) 0.0513(18) Uani 1 1 d . . . . .
H30A H 0.7808 0.3498 1.1662 0.062 Uiso 1 1 calc R U . . .
H30B H 0.7159 0.3209 1.2432 0.062 Uiso 1 1 calc R U . . .
C31A C 0.8567(5) 0.1608(5) 1.2418(3) 0.0393(13) Uani 1 1 d . . . . .
H31A H 0.8380 0.1650 1.2901 0.047 Uiso 1 1 calc R U . . .
C32A C 0.9555(6) 0.2356(5) 1.2056(4) 0.0457(15) Uani 1 1 d . . . . .
H32A H 0.9523 0.3036 1.2203 0.055 Uiso 1 1 calc R U . . .
H32B H 0.9600 0.2534 1.1557 0.055 Uiso 1 1 calc R U . . .
C33A C 1.0532(6) 0.1706(7) 1.2264(5) 0.0579(19) Uani 1 1 d . . . . .
H33A H 1.1109 0.1746 1.1861 0.069 Uiso 1 1 calc R U . . .
H33B H 1.0844 0.2003 1.2592 0.069 Uiso 1 1 calc R U . . .
C34A C 1.0126(6) 0.0538(6) 1.2587(4) 0.0498(16) Uani 1 1 d . . . . .
H34A H 1.0074 0.0360 1.3086 0.060 Uiso 1 1 calc R U . . .
H34B H 1.0621 0.0032 1.2403 0.060 Uiso 1 1 calc R U . . .
C35A C 0.8972(5) 0.0473(5) 1.2396(3) 0.0368(13) Uani 1 1 d . . . . .
H35A H 0.9047 0.0384 1.1924 0.044 Uiso 1 1 calc R U . . .
C36A C 0.8241(8) -0.0598(9) 1.3624(4) 0.075(3) Uani 1 1 d . . . . .
H36A H 0.7479 -0.0824 1.3853 0.090 Uiso 1 1 calc R U . . .
H36B H 0.8420 0.0099 1.3716 0.090 Uiso 1 1 calc R U . . .
C37A C 0.9015(5) -0.1453(6) 1.3910(3) 0.0439(15) Uani 1 1 d . . . . .
C38A C 0.9104(6) -0.1634(7) 1.4578(4) 0.0513(17) Uani 1 1 d . . . . .
H38A H 0.8743 -0.1193 1.4850 0.062 Uiso 1 1 calc R U . . .
C39A C 0.9722(9) -0.2463(8) 1.4848(4) 0.072(3) Uani 1 1 d . . . . .
H39A H 0.9824 -0.2585 1.5304 0.086 Uiso 1 1 calc R U . . .
C40A C 1.0188(8) -0.3111(8) 1.4456(5) 0.070(3) Uani 1 1 d . . . . .
H40A H 1.0629 -0.3682 1.4635 0.084 Uiso 1 1 calc R U . . .
C41A C 1.0017(5) -0.2933(6) 1.3798(3) 0.0445(16) Uani 1 1 d . . . . .
C42A C 1.0424(5) -0.3708(6) 1.3387(3) 0.0448(16) Uani 1 1 d . . . . .
H42A H 0.9890 -0.4328 1.3500 0.054 Uiso 1 1 calc R U . . .
H42B H 1.1122 -0.3991 1.3510 0.054 Uiso 1 1 calc R U . . .
C43A C 1.0818(5) -0.4017(5) 1.2219(4) 0.0418(15) Uani 1 1 d . . . . .
H43A H 1.0127 -0.4442 1.2256 0.050 Uiso 1 1 calc R U . . .
C44A C 1.1702(6) -0.4791(6) 1.2428(5) 0.063(2) Uani 1 1 d . . . . .
H44A H 1.1416 -0.5357 1.2848 0.076 Uiso 1 1 calc R U . . .
H44B H 1.2335 -0.4399 1.2502 0.076 Uiso 1 1 calc R U . . .
C45A C 1.2017(6) -0.5281(6) 1.1823(5) 0.067(3) Uani 1 1 d . . . . .
H45A H 1.2809 -0.5410 1.1749 0.080 Uiso 1 1 calc R U . . .
H45B H 1.1609 -0.5980 1.1906 0.080 Uiso 1 1 calc R U . . .
C46A C 1.1730(6) -0.4481(6) 1.1214(5) 0.056(2) Uani 1 1 d . . . . .
H46A H 1.1170 -0.4801 1.1027 0.067 Uiso 1 1 calc R U . . .
H46B H 1.2385 -0.4257 1.0855 0.067 Uiso 1 1 calc R U . . .
C47A C 1.1283(5) -0.3507(5) 1.1471(3) 0.0378(14) Uani 1 1 d . . . . .
H47A H 1.1906 -0.2994 1.1440 0.045 Uiso 1 1 calc R U . . .
C48A C 1.0971(5) -0.2405(6) 1.0358(3) 0.0436(15) Uani 1 1 d . . . . .
H48A H 1.1130 -0.2971 1.0108 0.052 Uiso 1 1 calc R U . . .
H48B H 1.1671 -0.2026 1.0344 0.052 Uiso 1 1 calc R U . . .
N1B N 0.4408(4) 0.1740(4) 0.9617(2) 0.0301(10) Uani 1 1 d . . . . .
N2B N 0.2649(4) 0.2229(4) 0.9057(2) 0.0271(9) Uani 1 1 d . . . . .
H2BC H 0.3327 0.2431 0.8804 0.033 Uiso 1 1 calc R U . . .
H2BD H 0.2497 0.2672 0.9340 0.033 Uiso 1 1 calc R U . . .
N3B N 0.2577(4) 0.3236(4) 0.7358(2) 0.0311(10) Uani 1 1 d . . . . .
H3BC H 0.2007 0.3034 0.7189 0.037 Uiso 1 1 calc R U . . .
H3BD H 0.3022 0.2665 0.7427 0.037 Uiso 1 1 calc R U . . .
N4B N 0.3134(4) 0.2993(4) 0.6108(2) 0.0372(11) Uani 1 1 d . . . . .
N5B N 0.1977(4) 0.1297(5) 0.6097(2) 0.0373(11) Uani 1 1 d . . . . .
H5BC H 0.1639 0.1854 0.6239 0.045 Uiso 1 1 calc R U . . .
H5BD H 0.2340 0.0937 0.6426 0.045 Uiso 1 1 calc R U . . .
N6B N 0.0698(4) -0.1023(5) 0.7056(3) 0.0395(12) Uani 1 1 d . . . . .
H6BE H 0.0631 -0.1500 0.6804 0.047 Uiso 1 1 calc R U . . .
H6BF H 0.1416 -0.0968 0.7085 0.047 Uiso 1 1 calc R U . . .
N7B N 0.1733(4) -0.2323(4) 0.7943(3) 0.0355(11) Uani 1 1 d . . . . .
N8B N 0.3879(4) -0.1755(4) 0.7928(3) 0.0348(11) Uani 1 1 d . . . . .
H8BE H 0.3449 -0.1326 0.7667 0.042 Uiso 1 1 calc R U . F 1
H8BF H 0.3759 -0.1602 0.8341 0.042 Uiso 1 1 calc R U . F 1
N9B N 0.5024(4) 0.0548(4) 0.7056(3) 0.0389(12) Uani 1 1 d . . . . .
H9BE H 0.5157 0.1199 0.7136 0.047 Uiso 1 1 calc R U . G 1
H9BF H 0.4288 0.0468 0.7088 0.047 Uiso 1 1 calc R U . G 1
N10B N 0.6522(4) 0.2197(5) 0.6442(3) 0.0455(14) Uani 1 1 d . . . . .
N11B N 0.7083(4) 0.3342(4) 0.7332(3) 0.0398(12) Uani 1 1 d . . . . .
H11C H 0.7610 0.2869 0.7443 0.048 Uiso 1 1 calc R U . . .
H11D H 0.6432 0.2960 0.7440 0.048 Uiso 1 1 calc R U . . .
N12B N 0.6048(4) 0.3069(4) 0.8905(3) 0.0336(10) Uani 1 1 d . . . . .
H12E H 0.5856 0.2566 0.8699 0.040 Uiso 1 1 calc R U . . .
H12F H 0.5499 0.3542 0.8918 0.040 Uiso 1 1 calc R U . . .
C1B C 0.5238(5) 0.1727(5) 0.9959(3) 0.0347(12) Uani 1 1 d . . . . .
C2B C 0.5228(5) 0.1033(5) 1.0594(3) 0.0369(13) Uani 1 1 d . . . . .
H2B H 0.5811 0.1060 1.0830 0.044 Uiso 1 1 calc R U . . .
C3B C 0.4368(6) 0.0311(5) 1.0872(3) 0.0405(14) Uani 1 1 d . . . . .
H3B H 0.4355 -0.0187 1.1301 0.049 Uiso 1 1 calc R U . . .
C4B C 0.3504(5) 0.0308(5) 1.0524(3) 0.0377(13) Uani 1 1 d . . . . .
H4B H 0.2891 -0.0183 1.0710 0.045 Uiso 1 1 calc R U . . .
C5B C 0.3570(5) 0.1044(4) 0.9899(3) 0.0293(11) Uani 1 1 d . . . . .
C6B C 0.2674(5) 0.1088(4) 0.9477(3) 0.0313(11) Uani 1 1 d . . . . .
H6BG H 0.2827 0.0589 0.9179 0.038 Uiso 1 1 calc R U . . .
H6BH H 0.1959 0.0866 0.9779 0.038 Uiso 1 1 calc R U . . .
C7B C 0.1830(5) 0.2401(5) 0.8585(3) 0.0314(12) Uani 1 1 d . . . . .
H7B H 0.1839 0.1780 0.8372 0.038 Uiso 1 1 calc R U . H 1
C8B C 0.0676(5) 0.2526(6) 0.8929(3) 0.0430(14) Uani 0.77(2) 1 d D U P I 1
H8BG H 0.0139 0.2151 0.8756 0.052 Uiso 0.77(2) 1 calc R U P I 1
H8BH H 0.0586 0.2231 0.9427 0.052 Uiso 0.77(2) 1 calc R U P I 1
C9B C 0.0539(7) 0.3717(6) 0.8751(4) 0.038(2) Uani 0.77(2) 1 d D U P I 1
H9BG H 0.0881 0.4060 0.9048 0.046 Uiso 0.77(2) 1 calc R U P I 1
H9BH H -0.0245 0.3881 0.8802 0.046 Uiso 0.77(2) 1 calc R U P I 1
C10B C 0.1104(6) 0.4129(5) 0.8016(3) 0.0413(14) Uani 0.77(2) 1 d D U P I 1
H10C H 0.1278 0.4917 0.7896 0.050 Uiso 0.77(2) 1 calc R U P I 1
H10D H 0.0657 0.3965 0.7700 0.050 Uiso 0.77(2) 1 calc R U P I 1
C8X C 0.0676(5) 0.2526(6) 0.8929(3) 0.0430(14) Uani 0.23(2) 1 d D U P I 2
H8X1 H 0.0245 0.1838 0.9025 0.052 Uiso 0.23(2) 1 calc R U P I 2
H8X2 H 0.0688 0.2706 0.9366 0.052 Uiso 0.23(2) 1 calc R U P I 2
C9X C 0.0163(8) 0.3406(14) 0.8478(10) 0.032(7) Uiso 0.23(2) 1 d D U P I 2
H9X1 H -0.0320 0.3819 0.8748 0.038 Uiso 0.23(2) 1 calc R U P I 2
H9X2 H -0.0276 0.3102 0.8208 0.038 Uiso 0.23(2) 1 calc R U P I 2
C10X C 0.1104(6) 0.4129(5) 0.8016(3) 0.0413(14) Uani 0.23(2) 1 d D U P I 2
H101 H 0.1201 0.4779 0.8181 0.050 Uiso 0.23(2) 1 calc R U P I 2
H102 H 0.0951 0.4368 0.7548 0.050 Uiso 0.23(2) 1 calc R U P I 2
C11B C 0.2150(5) 0.3468(5) 0.8020(3) 0.0330(12) Uani 1 1 d . . . . .
H112 H 0.2728 0.3879 0.8147 0.040 Uiso 1 1 calc R U . I 1
C12B C 0.3203(5) 0.4173(5) 0.6838(3) 0.0405(14) Uani 1 1 d . . . . .
H12G H 0.3787 0.4448 0.7029 0.049 Uiso 1 1 calc R U . . .
H12H H 0.2707 0.4769 0.6712 0.049 Uiso 1 1 calc R U . . .
C13B C 0.3699(5) 0.3800(5) 0.6219(3) 0.0398(14) Uani 1 1 d . . . . .
C14B C 0.4653(6) 0.4275(6) 0.5774(3) 0.0483(17) Uani 1 1 d . . . . .
H14B H 0.5041 0.4856 0.5854 0.058 Uiso 1 1 calc R U . . .
C15B C 0.5009(6) 0.3878(7) 0.5223(4) 0.0548(19) Uani 1 1 d . . . . .
H15B H 0.5655 0.4185 0.4914 0.066 Uiso 1 1 calc R U . . .
C16B C 0.4440(6) 0.3032(7) 0.5107(3) 0.0501(17) Uani 1 1 d . . . . .
H16B H 0.4683 0.2748 0.4727 0.060 Uiso 1 1 calc R U . . .
C17B C 0.3505(5) 0.2622(6) 0.5570(3) 0.0424(15) Uani 1 1 d . . . . .
C18B C 0.2786(5) 0.1751(6) 0.5464(3) 0.0438(15) Uani 1 1 d . . . . .
H18C H 0.2398 0.2060 0.5085 0.053 Uiso 1 1 calc R U . . .
H18D H 0.3242 0.1167 0.5344 0.053 Uiso 1 1 calc R U . . .
C19B C 0.1124(5) 0.0539(5) 0.6012(3) 0.0365(13) Uani 1 1 d . . . . .
H19B H 0.1493 -0.0064 0.5846 0.044 Uiso 1 1 calc R U . . .
C20B C 0.0373(6) 0.1074(6) 0.5529(4) 0.0504(17) Uani 1 1 d . . . . .
H20C H 0.0724 0.1167 0.5049 0.060 Uiso 1 1 calc R U . . .
H20D H 0.0146 0.1786 0.5601 0.060 Uiso 1 1 calc R U . . .
C21B C -0.0590(7) 0.0253(8) 0.5733(5) 0.068(2) Uani 1 1 d . . . . .
H21C H -0.0399 -0.0410 0.5581 0.082 Uiso 1 1 calc R U . . .
H21D H -0.1237 0.0564 0.5549 0.082 Uiso 1 1 calc R U . . .
C22B C -0.0788(5) 0.0019(7) 0.6521(4) 0.0534(19) Uani 1 1 d . . . . .
H22C H -0.1248 0.0574 0.6677 0.064 Uiso 1 1 calc R U . . .
H22D H -0.1155 -0.0702 0.6734 0.064 Uiso 1 1 calc R U . . .
C23B C 0.0353(5) 0.0058(6) 0.6700(3) 0.0405(14) Uani 1 1 d . . . . .
H23B H 0.0358 0.0565 0.6997 0.049 Uiso 1 1 calc R U . . .
C24B C 0.0053(5) -0.1456(7) 0.7749(3) 0.0467(16) Uani 1 1 d . . . . .
H24C H -0.0665 -0.1749 0.7717 0.056 Uiso 1 1 calc R U . . .
H24D H -0.0078 -0.0862 0.7979 0.056 Uiso 1 1 calc R U . . .
C25B C 0.0645(5) -0.2330(6) 0.8159(3) 0.0378(14) Uani 1 1 d . . . . .
C26B C 0.0116(6) -0.3094(6) 0.8736(4) 0.0468(17) Uani 1 1 d . . . . .
H26B H -0.0654 -0.3095 0.8878 0.056 Uiso 1 1 calc R U . . .
C27B C 0.0734(6) -0.3847(6) 0.9096(4) 0.0489(17) Uani 1 1 d . . . . .
H27B H 0.0394 -0.4376 0.9490 0.059 Uiso 1 1 calc R U . . .
C28B C 0.1861(6) -0.3827(5) 0.8879(3) 0.0421(15) Uani 1 1 d . . . . .
H28B H 0.2300 -0.4337 0.9121 0.051 Uiso 1 1 calc R U . . .
C29B C 0.2323(5) -0.3048(5) 0.8303(3) 0.0342(13) Uani 1 1 d . . . . .
C30B C 0.3536(5) -0.2918(5) 0.8024(3) 0.0347(12) Uani 1 1 d . . . . .
H30C H 0.3942 -0.3398 0.8344 0.042 Uiso 1 1 calc R U . . .
H30D H 0.3695 -0.3114 0.7584 0.042 Uiso 1 1 calc R U . . .
C31B C 0.5042(4) -0.1472(5) 0.7607(3) 0.0343(12) Uani 0.674(12) 1 d D U P J 1
H31B H 0.5151 -0.1527 0.7127 0.041 Uiso 0.674(12) 1 calc R U P J 1
C32B C 0.5839(8) -0.2209(9) 0.7979(6) 0.031(2) Uani 0.674(12) 1 d D U P J 1
H32C H 0.5567 -0.2428 0.8475 0.038 Uiso 0.674(12) 1 calc R U P J 1
H32D H 0.5967 -0.2865 0.7809 0.038 Uiso 0.674(12) 1 calc R U P J 1
C33B C 0.6870(7) -0.1485(8) 0.7806(5) 0.044(3) Uani 0.674(12) 1 d D . P J 1
H33C H 0.7136 -0.1473 0.8227 0.052 Uiso 0.674(12) 1 calc R U P J 1
H33D H 0.7448 -0.1777 0.7513 0.052 Uiso 0.674(12) 1 calc R U P J 1
C34B C 0.6635(6) -0.0367(7) 0.7446(5) 0.036(2) Uani 0.674(12) 1 d D U P J 1
H34C H 0.6897 -0.0232 0.6951 0.043 Uiso 0.674(12) 1 calc R U P J 1
H34D H 0.6993 0.0176 0.7614 0.043 Uiso 0.674(12) 1 calc R U P J 1
C35B C 0.5356(5) -0.0312(5) 0.7611(3) 0.0347(12) Uani 0.674(12) 1 d D U P J 1
H35B H 0.5103 -0.0170 0.8066 0.042 Uiso 0.674(12) 1 calc R U P J 1
C31X C 0.5042(4) -0.1472(5) 0.7607(3) 0.0343(12) Uani 0.326(12) 1 d D U P J 2
H31X H 0.5219 -0.1599 0.7143 0.041 Uiso 0.326(12) 1 calc R U P J 2
C32X C 0.584(2) -0.2009(13) 0.8064(18) 0.052(10) Uiso 0.326(12) 1 d D U P J 2
H32E H 0.5432 -0.2556 0.8457 0.063 Uiso 0.326(12) 1 calc R U P J 2
H32F H 0.6381 -0.2395 0.7806 0.063 Uiso 0.326(12) 1 calc R U P J 2
C33X C 0.6459(16) -0.1229(13) 0.8328(9) 0.043(5) Uiso 0.326(12) 1 d D . P J 2
H33E H 0.6077 -0.1181 0.8781 0.052 Uiso 0.326(12) 1 calc R U P J 2
H33F H 0.7210 -0.1468 0.8364 0.052 Uiso 0.326(12) 1 calc R U P J 2
C34X C 0.6487(10) -0.0165(12) 0.7822(8) 0.038(4) Uiso 0.326(12) 1 d D U P J 2
H34E H 0.7105 -0.0084 0.7436 0.045 Uiso 0.326(12) 1 calc R U P J 2
H34F H 0.6505 0.0452 0.8029 0.045 Uiso 0.326(12) 1 calc R U P J 2
C35X C 0.5356(5) -0.0312(5) 0.7611(3) 0.0347(12) Uani 0.326(12) 1 d D U P J 2
H35X H 0.4834 -0.0214 0.8016 0.042 Uiso 0.326(12) 1 calc R U P J 2
C36B C 0.5547(10) 0.0597(9) 0.6340(4) 0.084(3) Uani 1 1 d . . . . .
H36C H 0.4975 0.0680 0.6055 0.101 Uiso 1 1 calc R U . . .
H36D H 0.5905 -0.0093 0.6325 0.101 Uiso 1 1 calc R U . . .
C37B C 0.6383(6) 0.1520(6) 0.6050(3) 0.0498(18) Uani 1 1 d . . . . .
C38B C 0.6925(6) 0.1683(7) 0.5384(4) 0.0560(19) Uani 1 1 d . . . . .
H38B H 0.6775 0.1217 0.5116 0.067 Uiso 1 1 calc R U . . .
C39B C 0.7683(7) 0.2530(8) 0.5119(4) 0.063(2) Uani 1 1 d . . . . .
H39B H 0.8081 0.2649 0.4668 0.076 Uiso 1 1 calc R U . . .
C40B C 0.7859(6) 0.3223(7) 0.5531(4) 0.060(2) Uani 1 1 d . . . . .
H40B H 0.8395 0.3800 0.5369 0.072 Uiso 1 1 calc R U . . .
C41B C 0.7240(5) 0.3040(6) 0.6168(3) 0.0448(16) Uani 1 1 d . . . . .
C42B C 0.7322(6) 0.3850(6) 0.6580(4) 0.0494(18) Uani 1 1 d . . . . .
H42C H 0.8068 0.4191 0.6454 0.059 Uiso 1 1 calc R U . . .
H42D H 0.6801 0.4427 0.6467 0.059 Uiso 1 1 calc R U . . .
C43B C 0.7034(6) 0.4170(5) 0.7746(4) 0.0468(16) Uani 1 1 d . . . . .
H43B H 0.6354 0.4585 0.7707 0.056 Uiso 1 1 calc R U . . .
C44B C 0.8026(7) 0.4956(6) 0.7525(5) 0.062(2) Uani 1 1 d . . . . .
H44C H 0.7955 0.5528 0.7112 0.075 Uiso 1 1 calc R U . . .
H44D H 0.8706 0.4572 0.7430 0.075 Uiso 1 1 calc R U . . .
C45B C 0.8029(7) 0.5441(5) 0.8131(5) 0.064(2) Uani 1 1 d . . . . .
H45C H 0.7691 0.6155 0.8052 0.077 Uiso 1 1 calc R U . . .
H45D H 0.8787 0.5538 0.8198 0.077 Uiso 1 1 calc R U . . .
C46B C 0.7365(6) 0.4638(6) 0.8759(5) 0.0545(19) Uani 1 1 d . . . . .
H46C H 0.6697 0.4970 0.8942 0.065 Uiso 1 1 calc R U . . .
H46D H 0.7808 0.4408 0.9120 0.065 Uiso 1 1 calc R U . . .
C47B C 0.7069(5) 0.3666(5) 0.8497(4) 0.0404(14) Uani 1 1 d . . . . .
H47B H 0.7681 0.3156 0.8525 0.049 Uiso 1 1 calc R U . . .
C48B C 0.6175(6) 0.2518(6) 0.9615(4) 0.0473(16) Uani 1 1 d . . . . .
H48C H 0.6209 0.3066 0.9875 0.057 Uiso 1 1 calc R U . . .
H48D H 0.6868 0.2133 0.9605 0.057 Uiso 1 1 calc R U . . .
O1WA O 0.3952(4) -0.2639(5) 1.3281(3) 0.0603(14) Uani 1 1 d DG . . . .
H1WA H 0.3656 -0.3180 1.3582 0.091 Uiso 1 1 d DG U . . .
H1WB H 0.3490 -0.2380 1.3039 0.091 Uiso 1 1 d DG U . . .
O2WA O 0.2535(6) 0.2486(4) 1.3686(3) 0.0476(16) Uani 0.75 1 d DG . P K 1
H2WA H 0.3094 0.2900 1.3539 0.071 Uiso 0.75 1 d DG U P K 1
H2WB H 0.2221 0.2602 1.4054 0.071 Uiso 0.75 1 d DG U P K 1
O3WA O 0.8855(5) -0.4293(5) 1.0831(4) 0.0410(17) Uani 0.713(10) 1 d DG . P L 1
H3WA H 0.8527 -0.4017 1.0510 0.062 Uiso 0.713(10) 1 d DG U P L 1
H3WB H 0.9063 -0.4902 1.0787 0.062 Uiso 0.713(10) 1 d DG U P L 1
O3WX O 0.8779(11) -0.4482(11) 1.1478(8) 0.038(4) Uani 0.287(10) 1 d . . P L 2
O4WA O 1.0905(6) -0.0950(5) 1.1309(4) 0.0698(16) Uani 1 1 d DG . . . .
H4WA H 1.1426 -0.0883 1.1506 0.105 Uiso 1 1 d DG U . . .
H4WB H 1.0741 -0.0327 1.1110 0.105 Uiso 1 1 d DG U . . .
O5WA O 0.5927(6) -0.1003(5) 0.9367(3) 0.047(2) Uani 0.674(12) 1 d DG . P J 1
H5WA H 0.5342 -0.0974 0.9635 0.070 Uiso 0.674(12) 1 d DG U P J 1
H5WB H 0.6233 -0.1573 0.9530 0.070 Uiso 0.674(12) 1 d DG U P J 1
O6WA O 0.6281(6) 0.3379(5) 1.3677(3) 0.0746(18) Uani 1 1 d DG . . . .
H6WA H 0.6275 0.2700 1.3748 0.112 Uiso 1 1 d DR U . . .
H6WB H 0.6928 0.3613 1.3587 0.112 Uiso 1 1 d DR U . . .
O7WA O 0.4798(4) -0.3884(4) 0.9651(3) 0.0512(12) Uani 1 1 d DG . . . .
H7WA H 0.5436 -0.3713 0.9679 0.077 Uiso 1 1 d DG U . . .
H7WB H 0.4419 -0.3336 0.9638 0.077 Uiso 1 1 d DG U . . .
O9WA O 1.0166(11) 0.2303(15) 1.3723(5) 0.078(6) Uani 0.55(3) 1 d D U P M 1
H9WA H 0.9911 0.2605 1.4032 0.117 Uiso 0.55(3) 1 d DR U P M 1
H9WB H 1.0840 0.2245 1.3718 0.117 Uiso 0.55(3) 1 d DR U P M 1
O9WX O 1.0501(13) 0.2889(11) 1.3904(8) 0.064(5) Uani 0.45(3) 1 d . U P M 2
O1WB O 0.0782(3) 0.2724(4) 0.6785(2) 0.0410(10) Uani 1 1 d DG . . . .
H1WC H 0.0703 0.3151 0.6416 0.061 Uiso 1 1 d DG U . . .
H1WD H 0.0178 0.2396 0.6969 0.061 Uiso 1 1 d DG U . . .
O2WB O -0.0221(6) -0.2659(5) 0.6563(3) 0.0685(18) Uani 1 1 d D . . . .
H2WE H -0.0833 -0.2886 0.6525 0.103 Uiso 1 1 d DR U . . .
H2WF H 0.0236 -0.3117 0.6516 0.103 Uiso 1 1 d DR U . . .
O3WB O 0.4331(4) 0.4420(4) 0.9181(3) 0.0470(11) Uani 1 1 d D . . . .
H3WE H 0.3822 0.4064 0.9459 0.071 Uiso 1 1 d DR U . . .
H3WF H 0.4429 0.5009 0.9278 0.071 Uiso 1 1 d DR U . . .
O4WB O 0.6584(7) 0.1079(6) 0.8716(4) 0.098(2) Uani 1 1 d D . . . .
H4WC H 0.7264 0.1156 0.8654 0.146 Uiso 1 1 d DR U . . .
H4WD H 0.6384 0.0527 0.9036 0.146 Uiso 1 1 d DR U . . .
O5WB O 0.0587(4) 0.1148(5) 1.0701(3) 0.0596(13) Uani 1 1 d DG . . . .
H5WC H 0.0974 0.1703 1.0668 0.089 Uiso 1 1 d DG U . . .
H5WD H -0.0062 0.1333 1.0698 0.089 Uiso 1 1 d DG U . . .
O6WB O 0.3749(7) -0.3241(5) 0.6229(4) 0.083(2) Uani 1 1 d DG . . . .
H6WC H 0.3567 -0.2634 0.6289 0.124 Uiso 1 1 d DG U . . .
H6WD H 0.3343 -0.3413 0.5985 0.124 Uiso 1 1 d DG U . . .
O7WB O -0.0427(5) 0.3975(5) 1.0372(4) 0.0418(18) Uani 0.713(10) 1 d DG . P L 1
H7WC H -0.0781 0.3439 1.0338 0.063 Uiso 0.713(10) 1 d DG U P L 1
H7WD H 0.0205 0.3782 1.0423 0.063 Uiso 0.713(10) 1 d DG U P L 1
O7WX O -0.129(2) 0.454(2) 1.0442(13) 0.077(7) Uiso 0.287(10) 1 d . . P L 2
O10W O 0.4216(9) 0.4161(10) 1.3419(6) 0.070(3) Uani 0.5 1 d D U P N 1
H10E H 0.4655 0.3656 1.3460 0.105 Uiso 0.5 1 d DR U P N 1
H10F H 0.4135 0.4385 1.3772 0.105 Uiso 0.5 1 d DR U P N 1
O10X O 0.3970(12) 0.3411(12) 1.3389(7) 0.024(3) Uiso 0.25 1 d . U P O 2
O11W O 0.1841(10) 0.6046(9) 0.5752(7) 0.030(2) Uiso 0.3333 1 d . U P P 1
O11X O 0.2547(12) 0.6164(11) 0.5409(7) 0.046(3) Uiso 0.3333 1 d . U P Q 2
O11Y O 0.1433(13) 0.5976(12) 0.6064(9) 0.048(3) Uiso 0.3333 1 d . U P R 3
O12W O 0.058(2) 0.388(2) 0.4530(15) 0.070(6) Uiso 0.25 1 d . U P S 1
O12X O 0.1010(10) 0.3920(11) 0.4875(7) 0.070(3) Uani 0.5 1 d D U P T 2
H12I H 0.0911 0.4027 0.5265 0.105 Uiso 0.5 1 d DR U P T 2
H12J H 0.1235 0.4507 0.4591 0.105 Uiso 0.5 1 d DR U P T 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
O8WA H8WA 0.8409 . ?
O8WA H8WB 0.8400 . ?
O8WB H8WC 0.8321 . ?
O8WB H8WD 0.8387 . ?
N1A C1A 1.335(7) . ?
N1A C5A 1.345(8) . ?
N2A C7A 1.501(7) . ?
N2A C6A 1.505(7) . ?
N2A H2AA 0.9100 . ?
N2A H2AB 0.9100 . ?
N3A C11A 1.501(8) . ?
N3A C12A 1.501(8) . ?
N3A H3AA 0.9100 . ?
N3A H3AB 0.9100 . ?
N4A C13A 1.344(10) . ?
N4A C17A 1.346(10) . ?
N5A C19A 1.462(9) . ?
N5A C18A 1.504(9) . ?
N5A H5AA 0.9100 . ?
N5A H5AB 0.9100 . ?
N6A C24A 1.477(9) . ?
N6A C23A 1.500(12) . ?
N6A H6AA 0.9100 . ?
N6A H6AB 0.9100 . ?
N7A C29A 1.324(11) . ?
N7A C25A 1.360(9) . ?
N8A C31A 1.488(8) . ?
N8A C30A 1.507(8) . ?
N8A H8AA 0.9100 . ?
N8A H8AB 0.9100 . ?
N9A C35A 1.465(8) . ?
N9A C36A 1.490(10) . ?
N9A H9A1 0.9100 . ?
N9A H9A2 0.9100 . ?
N10A C37A 1.339(10) . ?
N10A C41A 1.343(8) . ?
N11A C42A 1.497(8) . ?
N11A C43A 1.510(9) . ?
N11A H11A 0.9100 . ?
N11A H11B 0.9100 . ?
N12A C48A 1.477(8) . ?
N12A C47A 1.497(8) . ?
N12A H12A 0.9100 . ?
N12A H12B 0.9100 . ?
C1A C2A 1.397(9) . ?
C1A C48A 1.500(10) . ?
C2A C3A 1.350(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.392(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.379(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.502(9) . ?
C6A H6AC 0.9900 . ?
C6A H6AD 0.9900 . ?
C7A C8A 1.546(9) . ?
C7A C11A 1.555(9) . ?
C7A H7A 1.0000 . ?
C8A C9A 1.525(10) . ?
C8A H8AC 0.9900 . ?
C8A H8AD 0.9900 . ?
C9A C10A 1.546(11) . ?
C9A H9AC 0.9900 . ?
C9A H9AD 0.9900 . ?
C10A C11A 1.524(10) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H111 1.0000 . ?
C12A C13A 1.494(11) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.401(9) . ?
C14A C15A 1.348(12) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.400(13) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.391(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.508(12) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.550(10) . ?
C19A C23A 1.553(9) . ?
C19A H19A 1.0000 . ?
C20A C21A 1.475(13) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.516(15) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.571(10) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 1.0000 . ?
C24A C25A 1.482(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.400(11) . ?
C26A C27A 1.356(14) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.397(13) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.391(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.508(10) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.520(10) . ?
C31A C35A 1.541(8) . ?
C31A H31A 1.0000 . ?
C32A C33A 1.532(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.520(11) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.563(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 1.0000 . ?
C36A C37A 1.528(11) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.367(10) . ?
C38A C39A 1.366(12) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.359(14) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.377(11) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.493(11) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.522(9) . ?
C43A C47A 1.527(9) . ?
C43A H43A 1.0000 . ?
C44A C45A 1.528(14) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.505(13) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.536(9) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 1.0000 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
N1B C5B 1.323(8) . ?
N1B C1B 1.348(7) . ?
N2B C6B 1.500(7) . ?
N2B C7B 1.510(7) . ?
N2B H2BC 0.9100 . ?
N2B H2BD 0.9100 . ?
N3B C11B 1.482(8) . ?
N3B C12B 1.504(7) . ?
N3B H3BC 0.9100 . ?
N3B H3BD 0.9100 . ?
N4B C17B 1.327(9) . ?
N4B C13B 1.339(8) . ?
N5B C18B 1.490(8) . ?
N5B C19B 1.503(8) . ?
N5B H5BC 0.9100 . ?
N5B H5BD 0.9100 . ?
N6B C24B 1.485(8) . ?
N6B C23B 1.491(9) . ?
N6B H6BE 0.9100 . ?
N6B H6BF 0.9100 . ?
N7B C29B 1.338(9) . ?
N7B C25B 1.347(8) . ?
N8B C31X 1.486(7) . ?
N8B C31B 1.486(7) . ?
N8B C30B 1.503(7) . ?
N8B H8BE 0.9100 . ?
N8B H8BF 0.9100 . ?
N9B C35X 1.490(8) . ?
N9B C35B 1.490(8) . ?
N9B C36B 1.495(10) . ?
N9B H9BE 0.9100 . ?
N9B H9BF 0.9100 . ?
N10B C41B 1.342(8) . ?
N10B C37B 1.357(10) . ?
N11B C42B 1.502(8) . ?
N11B C43B 1.515(10) . ?
N11B H11C 0.9100 . ?
N11B H11D 0.9100 . ?
N12B C47B 1.487(8) . ?
N12B C48B 1.496(8) . ?
N12B H12E 0.9100 . ?
N12B H12F 0.9100 . ?
C1B C2B 1.385(9) . ?
C1B C48B 1.498(10) . ?
C2B C3B 1.360(10) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.397(9) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.525(8) . ?
C6B H6BG 0.9900 . ?
C6B H6BH 0.9900 . ?
C7B C8X 1.512(9) . ?
C7B C8B 1.512(9) . ?
C7B C11B 1.556(8) . ?
C7B H7B 1.0000 . ?
C8B C9B 1.488(10) . ?
C8B H8BG 0.9900 . ?
C8B H8BH 0.9900 . ?
C9B C10B 1.519(11) . ?
C9B H9BG 0.9900 . ?
C9B H9BH 0.9900 . ?
C10B C11B 1.547(9) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C8X C9X 1.489(11) . ?
C8X H8X1 0.9900 . ?
C8X H8X2 0.9900 . ?
C9X C10X 1.519(11) . ?
C9X H9X1 0.9900 . ?
C9X H9X2 0.9900 . ?
C10X C11B 1.547(9) . ?
C10X H101 0.9900 . ?
C10X H102 0.9900 . ?
C11B H112 1.0000 . ?
C12B C13B 1.509(10) . ?
C12B H12G 0.9900 . ?
C12B H12H 0.9900 . ?
C13B C14B 1.401(9) . ?
C14B C15B 1.367(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.387(12) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.380(9) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.514(10) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.522(9) . ?
C19B C23B 1.551(9) . ?
C19B H19B 1.0000 . ?
C20B C21B 1.524(12) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.554(13) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.534(8) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23B 1.0000 . ?
C24B C25B 1.497(11) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.397(9) . ?
C26B C27B 1.380(11) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.393(10) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.381(9) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.511(8) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.534(9) . ?
C31B C35B 1.537(8) . ?
C31B H31B 1.0000 . ?
C32B C33B 1.519(13) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.489(12) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.573(9) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35B 1.0000 . ?
C31X C32X 1.535(9) . ?
C31X C35X 1.537(8) . ?
C31X H31X 1.0000 . ?
C32X C33X 1.520(14) . ?
C32X H32E 0.9900 . ?
C32X H32F 0.9900 . ?
C33X C34X 1.488(13) . ?
C33X H33E 0.9900 . ?
C33X H33F 0.9900 . ?
C34X C35X 1.570(9) . ?
C34X H34E 0.9900 . ?
C34X H34F 0.9900 . ?
C35X H35X 1.0000 . ?
C36B C37B 1.506(11) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.388(10) . ?
C38B C39B 1.374(12) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.416(14) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.369(11) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.512(11) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.524(9) . ?
C43B C47B 1.533(10) . ?
C43B H43B 1.0000 . ?
C44B C45B 1.532(14) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.543(12) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.544(9) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47B 1.0000 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
O1WA H1WA 0.8399 . ?
O1WA H1WB 0.8400 . ?
O2WA H2WA 0.8389 . ?
O2WA H2WB 0.8385 . ?
O3WA H3WA 0.8398 . ?
O3WA H3WB 0.8401 . ?
O4WA H4WA 0.8402 . ?
O4WA H4WB 0.8404 . ?
O5WA H5WA 0.8402 . ?
O5WA H5WB 0.8402 . ?
O6WA H6WA 0.8415 . ?
O6WA H6WB 0.8325 . ?
O7WA H7WA 0.8397 . ?
O7WA H7WB 0.8401 . ?
O9WA H9WA 0.8428 . ?
O9WA H9WB 0.8401 . ?
O1WB H1WC 0.8397 . ?
O1WB H1WD 0.8400 . ?
O2WB H2WE 0.8398 . ?
O2WB H2WF 0.8255 . ?
O3WB H3WE 0.8254 . ?
O3WB H3WF 0.8412 . ?
O4WB H4WC 0.8359 . ?
O4WB H4WD 0.8389 . ?
O5WB H5WC 0.8403 . ?
O5WB H5WD 0.8408 . ?
O6WB H6WC 0.8402 . ?
O6WB H6WD 0.8402 . ?
O7WB H7WC 0.8400 . ?
O7WB H7WD 0.8398 . ?
O10W H10E 0.8401 . ?
O10W H10F 0.8401 . ?
O12X H12I 0.8399 . ?
O12X H12J 0.8402 . ?

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
H8WA O8WA H8WB 108.1 . . ?
H8WC O8WB H8WD 109.0 . . ?
C1A N1A C5A 118.8(5) . . ?
C7A N2A C6A 114.3(5) . . ?
C7A N2A H2AA 108.7 . . ?
C6A N2A H2AA 108.7 . . ?
C7A N2A H2AB 108.7 . . ?
C6A N2A H2AB 108.7 . . ?
H2AA N2A H2AB 107.6 . . ?
C11A N3A C12A 113.4(5) . . ?
C11A N3A H3AA 108.9 . . ?
C12A N3A H3AA 108.9 . . ?
C11A N3A H3AB 108.9 . . ?
C12A N3A H3AB 108.9 . . ?
H3AA N3A H3AB 107.7 . . ?
C13A N4A C17A 118.5(6) . . ?
C19A N5A C18A 115.1(5) . . ?
C19A N5A H5AA 108.5 . . ?
C18A N5A H5AA 108.5 . . ?
C19A N5A H5AB 108.5 . . ?
C18A N5A H5AB 108.5 . . ?
H5AA N5A H5AB 107.5 . . ?
C24A N6A C23A 112.7(6) . . ?
C24A N6A H6AA 109.1 . . ?
C23A N6A H6AA 109.1 . . ?
C24A N6A H6AB 109.1 . . ?
C23A N6A H6AB 109.1 . . ?
H6AA N6A H6AB 107.8 . . ?
C29A N7A C25A 119.7(7) . . ?
C31A N8A C30A 114.2(5) . . ?
C31A N8A H8AA 108.7 . . ?
C30A N8A H8AA 108.7 . . ?
C31A N8A H8AB 108.7 . . ?
C30A N8A H8AB 108.7 . . ?
H8AA N8A H8AB 107.6 . . ?
C35A N9A C36A 120.7(7) . . ?
C35A N9A H9A1 107.2 . . ?
C36A N9A H9A1 107.2 . . ?
C35A N9A H9A2 107.2 . . ?
C36A N9A H9A2 107.2 . . ?
H9A1 N9A H9A2 106.8 . . ?
C37A N10A C41A 117.8(6) . . ?
C42A N11A C43A 113.1(5) . . ?
C42A N11A H11A 109.0 . . ?
C43A N11A H11A 109.0 . . ?
C42A N11A H11B 109.0 . . ?
C43A N11A H11B 109.0 . . ?
H11A N11A H11B 107.8 . . ?
C48A N12A C47A 112.4(5) . . ?
C48A N12A H12A 109.1 . . ?
C47A N12A H12A 109.1 . . ?
C48A N12A H12B 109.1 . . ?
C47A N12A H12B 109.1 . . ?
H12A N12A H12B 107.9 . . ?
N1A C1A C2A 122.5(6) . . ?
N1A C1A C48A 116.1(5) . . ?
C2A C1A C48A 121.4(6) . . ?
C3A C2A C1A 118.3(6) . . ?
C3A C2A H2A 120.8 . . ?
C1A C2A H2A 120.8 . . ?
C2A C3A C4A 120.0(6) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 118.8(7) . . ?
C5A C4A H4A 120.6 . . ?
C3A C4A H4A 120.6 . . ?
N1A C5A C4A 121.6(6) . . ?
N1A C5A C6A 115.9(5) . . ?
C4A C5A C6A 122.6(6) . . ?
C5A C6A N2A 108.9(5) . . ?
C5A C6A H6AC 109.9 . . ?
N2A C6A H6AC 109.9 . . ?
C5A C6A H6AD 109.9 . . ?
N2A C6A H6AD 109.9 . . ?
H6AC C6A H6AD 108.3 . . ?
N2A C7A C8A 112.3(5) . . ?
N2A C7A C11A 108.6(4) . . ?
C8A C7A C11A 105.5(5) . . ?
N2A C7A H7A 110.1 . . ?
C8A C7A H7A 110.1 . . ?
C11A C7A H7A 110.1 . . ?
C9A C8A C7A 104.8(5) . . ?
C9A C8A H8AC 110.8 . . ?
C7A C8A H8AC 110.8 . . ?
C9A C8A H8AD 110.8 . . ?
C7A C8A H8AD 110.8 . . ?
H8AC C8A H8AD 108.9 . . ?
C8A C9A C10A 102.2(6) . . ?
C8A C9A H9AC 111.3 . . ?
C10A C9A H9AC 111.3 . . ?
C8A C9A H9AD 111.3 . . ?
C10A C9A H9AD 111.3 . . ?
H9AC C9A H9AD 109.2 . . ?
C11A C10A C9A 103.4(5) . . ?
C11A C10A H10A 111.1 . . ?
C9A C10A H10A 111.1 . . ?
C11A C10A H10B 111.1 . . ?
C9A C10A H10B 111.1 . . ?
H10A C10A H10B 109.1 . . ?
N3A C11A C10A 112.6(5) . . ?
N3A C11A C7A 110.6(5) . . ?
C10A C11A C7A 105.9(5) . . ?
N3A C11A H111 109.2 . . ?
C10A C11A H111 109.2 . . ?
C7A C11A H111 109.2 . . ?
C13A C12A N3A 110.1(6) . . ?
C13A C12A H12C 109.6 . . ?
N3A C12A H12C 109.6 . . ?
C13A C12A H12D 109.6 . . ?
N3A C12A H12D 109.6 . . ?
H12C C12A H12D 108.2 . . ?
N4A C13A C14A 122.2(7) . . ?
N4A C13A C12A 115.2(6) . . ?
C14A C13A C12A 122.6(7) . . ?
C15A C14A C13A 118.9(8) . . ?
C15A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
C14A C15A C16A 120.2(7) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C17A C16A C15A 117.9(8) . . ?
C17A C16A H16A 121.0 . . ?
C15A C16A H16A 121.0 . . ?
N4A C17A C16A 122.3(8) . . ?
N4A C17A C18A 115.4(6) . . ?
C16A C17A C18A 122.2(7) . . ?
N5A C18A C17A 110.0(6) . . ?
N5A C18A H18A 109.7 . . ?
C17A C18A H18A 109.7 . . ?
N5A C18A H18B 109.7 . . ?
C17A C18A H18B 109.7 . . ?
H18A C18A H18B 108.2 . . ?
N5A C19A C20A 114.0(7) . . ?
N5A C19A C23A 109.9(5) . . ?
C20A C19A C23A 105.3(6) . . ?
N5A C19A H19A 109.2 . . ?
C20A C19A H19A 109.2 . . ?
C23A C19A H19A 109.2 . . ?
C21A C20A C19A 101.5(8) . . ?
C21A C20A H20A 111.5 . . ?
C19A C20A H20A 111.5 . . ?
C21A C20A H20B 111.5 . . ?
C19A C20A H20B 111.5 . . ?
H20A C20A H20B 109.3 . . ?
C20A C21A C22A 104.1(7) . . ?
C20A C21A H21A 110.9 . . ?
C22A C21A H21A 110.9 . . ?
C20A C21A H21B 110.9 . . ?
C22A C21A H21B 110.9 . . ?
H21A C21A H21B 109.0 . . ?
C21A C22A C23A 106.0(6) . . ?
C21A C22A H22A 110.5 . . ?
C23A C22A H22A 110.5 . . ?
C21A C22A H22B 110.5 . . ?
C23A C22A H22B 110.5 . . ?
H22A C22A H22B 108.7 . . ?
N6A C23A C19A 111.5(6) . . ?
N6A C23A C22A 116.1(7) . . ?
C19A C23A C22A 102.7(6) . . ?
N6A C23A H23A 108.8 . . ?
C19A C23A H23A 108.8 . . ?
C22A C23A H23A 108.8 . . ?
N6A C24A C25A 111.4(6) . . ?
N6A C24A H24A 109.3 . . ?
C25A C24A H24A 109.3 . . ?
N6A C24A H24B 109.3 . . ?
C25A C24A H24B 109.3 . . ?
H24A C24A H24B 108.0 . . ?
N7A C25A C26A 120.5(9) . . ?
N7A C25A C24A 116.1(7) . . ?
C26A C25A C24A 123.4(7) . . ?
C27A C26A C25A 119.0(7) . . ?
C27A C26A H26A 120.5 . . ?
C25A C26A H26A 120.5 . . ?
C26A C27A C28A 120.9(7) . . ?
C26A C27A H27A 119.5 . . ?
C28A C27A H27A 119.5 . . ?
C29A C28A C27A 117.0(9) . . ?
C29A C28A H28A 121.5 . . ?
C27A C28A H28A 121.5 . . ?
N7A C29A C28A 122.8(7) . . ?
N7A C29A C30A 114.0(6) . . ?
C28A C29A C30A 123.1(8) . . ?
N8A C30A C29A 107.4(6) . . ?
N8A C30A H30A 110.2 . . ?
C29A C30A H30A 110.2 . . ?
N8A C30A H30B 110.2 . . ?
C29A C30A H30B 110.2 . . ?
H30A C30A H30B 108.5 . . ?
N8A C31A C32A 113.7(5) . . ?
N8A C31A C35A 111.0(5) . . ?
C32A C31A C35A 103.6(5) . . ?
N8A C31A H31A 109.4 . . ?
C32A C31A H31A 109.4 . . ?
C35A C31A H31A 109.4 . . ?
C31A C32A C33A 104.3(5) . . ?
C31A C32A H32A 110.9 . . ?
C33A C32A H32A 110.9 . . ?
C31A C32A H32B 110.9 . . ?
C33A C32A H32B 110.9 . . ?
H32A C32A H32B 108.9 . . ?
C34A C33A C32A 107.6(6) . . ?
C34A C33A H33A 110.2 . . ?
C32A C33A H33A 110.2 . . ?
C34A C33A H33B 110.2 . . ?
C32A C33A H33B 110.2 . . ?
H33A C33A H33B 108.5 . . ?
C33A C34A C35A 104.6(6) . . ?
C33A C34A H34A 110.8 . . ?
C35A C34A H34A 110.8 . . ?
C33A C34A H34B 110.8 . . ?
C35A C34A H34B 110.8 . . ?
H34A C34A H34B 108.9 . . ?
N9A C35A C31A 116.5(5) . . ?
N9A C35A C34A 109.2(5) . . ?
C31A C35A C34A 100.8(5) . . ?
N9A C35A H35A 110.0 . . ?
C31A C35A H35A 110.0 . . ?
C34A C35A H35A 110.0 . . ?
N9A C36A C37A 110.8(7) . . ?
N9A C36A H36A 109.5 . . ?
C37A C36A H36A 109.5 . . ?
N9A C36A H36B 109.5 . . ?
C37A C36A H36B 109.5 . . ?
H36A C36A H36B 108.1 . . ?
N10A C37A C38A 122.9(6) . . ?
N10A C37A C36A 117.6(6) . . ?
C38A C37A C36A 118.8(7) . . ?
C39A C38A C37A 118.6(8) . . ?
C39A C38A H38A 120.7 . . ?
C37A C38A H38A 120.7 . . ?
C40A C39A C38A 119.4(7) . . ?
C40A C39A H39A 120.3 . . ?
C38A C39A H39A 120.3 . . ?
C39A C40A C41A 119.5(7) . . ?
C39A C40A H40A 120.2 . . ?
C41A C40A H40A 120.2 . . ?
N10A C41A C40A 121.6(8) . . ?
N10A C41A C42A 118.3(6) . . ?
C40A C41A C42A 120.0(7) . . ?
C41A C42A N11A 112.8(5) . . ?
C41A C42A H42A 109.0 . . ?
N11A C42A H42A 109.0 . . ?
C41A C42A H42B 109.0 . . ?
N11A C42A H42B 109.0 . . ?
H42A C42A H42B 107.8 . . ?
N11A C43A C44A 113.1(7) . . ?
N11A C43A C47A 113.5(5) . . ?
C44A C43A C47A 101.8(5) . . ?
N11A C43A H43A 109.4 . . ?
C44A C43A H43A 109.4 . . ?
C47A C43A H43A 109.4 . . ?
C43A C44A C45A 103.2(7) . . ?
C43A C44A H44A 111.1 . . ?
C45A C44A H44A 111.1 . . ?
C43A C44A H44B 111.1 . . ?
C45A C44A H44B 111.1 . . ?
H44A C44A H44B 109.1 . . ?
C46A C45A C44A 106.9(6) . . ?
C46A C45A H45A 110.3 . . ?
C44A C45A H45A 110.3 . . ?
C46A C45A H45B 110.3 . . ?
C44A C45A H45B 110.3 . . ?
H45A C45A H45B 108.6 . . ?
C45A C46A C47A 105.8(7) . . ?
C45A C46A H46A 110.6 . . ?
C47A C46A H46A 110.6 . . ?
C45A C46A H46B 110.6 . . ?
C47A C46A H46B 110.6 . . ?
H46A C46A H46B 108.7 . . ?
N12A C47A C43A 114.5(4) . . ?
N12A C47A C46A 112.5(6) . . ?
C43A C47A C46A 102.9(5) . . ?
N12A C47A H47A 108.9 . . ?
C43A C47A H47A 108.9 . . ?
C46A C47A H47A 108.9 . . ?
N12A C48A C1A 110.9(5) . . ?
N12A C48A H48A 109.5 . . ?
C1A C48A H48A 109.5 . . ?
N12A C48A H48B 109.5 . . ?
C1A C48A H48B 109.5 . . ?
H48A C48A H48B 108.1 . . ?
C5B N1B C1B 118.1(5) . . ?
C6B N2B C7B 114.7(4) . . ?
C6B N2B H2BC 108.6 . . ?
C7B N2B H2BC 108.6 . . ?
C6B N2B H2BD 108.6 . . ?
C7B N2B H2BD 108.6 . . ?
H2BC N2B H2BD 107.6 . . ?
C11B N3B C12B 114.1(5) . . ?
C11B N3B H3BC 108.7 . . ?
C12B N3B H3BC 108.7 . . ?
C11B N3B H3BD 108.7 . . ?
C12B N3B H3BD 108.7 . . ?
H3BC N3B H3BD 107.6 . . ?
C17B N4B C13B 118.8(5) . . ?
C18B N5B C19B 113.7(5) . . ?
C18B N5B H5BC 108.8 . . ?
C19B N5B H5BC 108.8 . . ?
C18B N5B H5BD 108.8 . . ?
C19B N5B H5BD 108.8 . . ?
H5BC N5B H5BD 107.7 . . ?
C24B N6B C23B 113.5(5) . . ?
C24B N6B H6BE 108.9 . . ?
C23B N6B H6BE 108.9 . . ?
C24B N6B H6BF 108.9 . . ?
C23B N6B H6BF 108.9 . . ?
H6BE N6B H6BF 107.7 . . ?
C29B N7B C25B 119.0(5) . . ?
C31X N8B C30B 114.6(5) . . ?
C31B N8B C30B 114.6(5) . . ?
C31B N8B H8BE 108.6 . . ?
C30B N8B H8BE 108.6 . . ?
C31B N8B H8BF 108.6 . . ?
C30B N8B H8BF 108.6 . . ?
H8BE N8B H8BF 107.6 . . ?
C35X N9B C36B 118.2(7) . . ?
C35B N9B C36B 118.2(7) . . ?
C35B N9B H9BE 107.8 . . ?
C36B N9B H9BE 107.8 . . ?
C35B N9B H9BF 107.8 . . ?
C36B N9B H9BF 107.8 . . ?
H9BE N9B H9BF 107.1 . . ?
C41B N10B C37B 117.3(6) . . ?
C42B N11B C43B 112.7(5) . . ?
C42B N11B H11C 109.1 . . ?
C43B N11B H11C 109.1 . . ?
C42B N11B H11D 109.1 . . ?
C43B N11B H11D 109.1 . . ?
H11C N11B H11D 107.8 . . ?
C47B N12B C48B 112.2(5) . . ?
C47B N12B H12E 109.2 . . ?
C48B N12B H12E 109.2 . . ?
C47B N12B H12F 109.2 . . ?
C48B N12B H12F 109.2 . . ?
H12E N12B H12F 107.9 . . ?
N1B C1B C2B 122.3(6) . . ?
N1B C1B C48B 116.1(5) . . ?
C2B C1B C48B 121.5(5) . . ?
C3B C2B C1B 118.8(6) . . ?
C3B C2B H2B 120.6 . . ?
C1B C2B H2B 120.6 . . ?
C2B C3B C4B 119.6(6) . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C5B C4B C3B 117.8(6) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
N1B C5B C4B 123.4(5) . . ?
N1B C5B C6B 115.1(5) . . ?
C4B C5B C6B 121.5(5) . . ?
N2B C6B C5B 108.1(4) . . ?
N2B C6B H6BG 110.1 . . ?
C5B C6B H6BG 110.1 . . ?
N2B C6B H6BH 110.1 . . ?
C5B C6B H6BH 110.1 . . ?
H6BG C6B H6BH 108.4 . . ?
N2B C7B C8X 113.8(5) . . ?
N2B C7B C8B 113.8(5) . . ?
N2B C7B C11B 109.1(4) . . ?
C8X C7B C11B 106.1(5) . . ?
C8B C7B C11B 106.1(5) . . ?
N2B C7B H7B 109.3 . . ?
C8B C7B H7B 109.3 . . ?
C11B C7B H7B 109.3 . . ?
C9B C8B C7B 104.0(6) . . ?
C9B C8B H8BG 111.0 . . ?
C7B C8B H8BG 111.0 . . ?
C9B C8B H8BH 111.0 . . ?
C7B C8B H8BH 111.0 . . ?
H8BG C8B H8BH 109.0 . . ?
C8B C9B C10B 105.7(6) . . ?
C8B C9B H9BG 110.6 . . ?
C10B C9B H9BG 110.6 . . ?
C8B C9B H9BH 110.6 . . ?
C10B C9B H9BH 110.6 . . ?
H9BG C9B H9BH 108.7 . . ?
C9B C10B C11B 100.7(5) . . ?
C9B C10B H10C 111.6 . . ?
C11B C10B H10C 111.6 . . ?
C9B C10B H10D 111.6 . . ?
C11B C10B H10D 111.6 . . ?
H10C C10B H10D 109.4 . . ?
C9X C8X C7B 109.3(7) . . ?
C9X C8X H8X1 109.8 . . ?
C7B C8X H8X1 109.8 . . ?
C9X C8X H8X2 109.8 . . ?
C7B C8X H8X2 109.8 . . ?
H8X1 C8X H8X2 108.3 . . ?
C8X C9X C10X 105.7(6) . . ?
C8X C9X H9X1 110.6 . . ?
C10X C9X H9X1 110.6 . . ?
C8X C9X H9X2 110.6 . . ?
C10X C9X H9X2 110.6 . . ?
H9X1 C9X H9X2 108.7 . . ?
C9X C10X C11B 108.0(7) . . ?
C9X C10X H101 110.1 . . ?
C11B C10X H101 110.1 . . ?
C9X C10X H102 110.1 . . ?
C11B C10X H102 110.1 . . ?
H101 C10X H102 108.4 . . ?
N3B C11B C10X 113.2(5) . . ?
N3B C11B C10B 113.2(5) . . ?
N3B C11B C7B 110.9(5) . . ?
C10X C11B C7B 105.7(5) . . ?
C10B C11B C7B 105.7(5) . . ?
N3B C11B H112 109.0 . . ?
C10B C11B H112 109.0 . . ?
C7B C11B H112 109.0 . . ?
N3B C12B C13B 109.0(5) . . ?
N3B C12B H12G 109.9 . . ?
C13B C12B H12G 109.9 . . ?
N3B C12B H12H 109.9 . . ?
C13B C12B H12H 109.9 . . ?
H12G C12B H12H 108.3 . . ?
N4B C13B C14B 121.8(6) . . ?
N4B C13B C12B 114.7(5) . . ?
C14B C13B C12B 123.4(6) . . ?
C15B C14B C13B 117.9(7) . . ?
C15B C14B H14B 121.0 . . ?
C13B C14B H14B 121.0 . . ?
C14B C15B C16B 120.9(6) . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B H15B 119.5 . . ?
C17B C16B C15B 117.0(7) . . ?
C17B C16B H16B 121.5 . . ?
C15B C16B H16B 121.5 . . ?
N4B C17B C16B 123.7(7) . . ?
N4B C17B C18B 115.2(5) . . ?
C16B C17B C18B 121.0(6) . . ?
N5B C18B C17B 109.7(5) . . ?
N5B C18B H18C 109.7 . . ?
C17B C18B H18C 109.7 . . ?
N5B C18B H18D 109.7 . . ?
C17B C18B H18D 109.7 . . ?
H18C C18B H18D 108.2 . . ?
N5B C19B C20B 114.2(6) . . ?
N5B C19B C23B 110.4(4) . . ?
C20B C19B C23B 105.0(5) . . ?
N5B C19B H19B 109.0 . . ?
C20B C19B H19B 109.0 . . ?
C23B C19B H19B 109.0 . . ?
C19B C20B C21B 101.5(6) . . ?
C19B C20B H20C 111.5 . . ?
C21B C20B H20C 111.5 . . ?
C19B C20B H20D 111.5 . . ?
C21B C20B H20D 111.5 . . ?
H20C C20B H20D 109.3 . . ?
C20B C21B C22B 101.5(6) . . ?
C20B C21B H21C 111.5 . . ?
C22B C21B H21C 111.5 . . ?
C20B C21B H21D 111.5 . . ?
C22B C21B H21D 111.5 . . ?
H21C C21B H21D 109.3 . . ?
C23B C22B C21B 105.1(6) . . ?
C23B C22B H22C 110.7 . . ?
C21B C22B H22C 110.7 . . ?
C23B C22B H22D 110.7 . . ?
C21B C22B H22D 110.7 . . ?
H22C C22B H22D 108.8 . . ?
N6B C23B C22B 113.1(5) . . ?
N6B C23B C19B 111.9(5) . . ?
C22B C23B C19B 105.0(6) . . ?
N6B C23B H23B 108.9 . . ?
C22B C23B H23B 108.9 . . ?
C19B C23B H23B 108.9 . . ?
N6B C24B C25B 110.8(5) . . ?
N6B C24B H24C 109.5 . . ?
C25B C24B H24C 109.5 . . ?
N6B C24B H24D 109.5 . . ?
C25B C24B H24D 109.5 . . ?
H24C C24B H24D 108.1 . . ?
N7B C25B C26B 121.8(7) . . ?
N7B C25B C24B 115.6(6) . . ?
C26B C25B C24B 122.6(6) . . ?
C27B C26B C25B 118.6(6) . . ?
C27B C26B H26B 120.7 . . ?
C25B C26B H26B 120.7 . . ?
C26B C27B C28B 119.6(6) . . ?
C26B C27B H27B 120.2 . . ?
C28B C27B H27B 120.2 . . ?
C29B C28B C27B 118.4(7) . . ?
C29B C28B H28B 120.8 . . ?
C27B C28B H28B 120.8 . . ?
N7B C29B C28B 122.7(6) . . ?
N7B C29B C30B 113.6(5) . . ?
C28B C29B C30B 123.7(6) . . ?
N8B C30B C29B 107.9(5) . . ?
N8B C30B H30C 110.1 . . ?
C29B C30B H30C 110.1 . . ?
N8B C30B H30D 110.1 . . ?
C29B C30B H30D 110.1 . . ?
H30C C30B H30D 108.4 . . ?
N8B C31B C32B 112.9(6) . . ?
N8B C31B C35B 110.9(5) . . ?
C32B C31B C35B 106.1(6) . . ?
N8B C31B H31B 108.9 . . ?
C32B C31B H31B 108.9 . . ?
C35B C31B H31B 108.9 . . ?
C33B C32B C31B 102.4(7) . . ?
C33B C32B H32C 111.3 . . ?
C31B C32B H32C 111.3 . . ?
C33B C32B H32D 111.3 . . ?
C31B C32B H32D 111.3 . . ?
H32C C32B H32D 109.2 . . ?
C34B C33B C32B 109.8(7) . . ?
C34B C33B H33C 109.7 . . ?
C32B C33B H33C 109.7 . . ?
C34B C33B H33D 109.7 . . ?
C32B C33B H33D 109.7 . . ?
H33C C33B H33D 108.2 . . ?
C33B C34B C35B 104.9(6) . . ?
C33B C34B H34C 110.8 . . ?
C35B C34B H34C 110.8 . . ?
C33B C34B H34D 110.8 . . ?
C35B C34B H34D 110.8 . . ?
H34C C34B H34D 108.9 . . ?
N9B C35B C31B 114.5(5) . . ?
N9B C35B C34B 107.5(5) . . ?
C31B C35B C34B 99.0(5) . . ?
N9B C35B H35B 111.7 . . ?
C31B C35B H35B 111.7 . . ?
C34B C35B H35B 111.7 . . ?
N8B C31X C32X 112.9(15) . . ?
N8B C31X C35X 110.9(5) . . ?
C32X C31X C35X 94.7(8) . . ?
N8B C31X H31X 112.4 . . ?
C32X C31X H31X 112.4 . . ?
C35X C31X H31X 112.4 . . ?
C33X C32X C31X 114.5(12) . . ?
C33X C32X H32E 108.6 . . ?
C31X C32X H32E 108.6 . . ?
C33X C32X H32F 108.6 . . ?
C31X C32X H32F 108.6 . . ?
H32E C32X H32F 107.6 . . ?
C34X C33X C32X 105.3(14) . . ?
C34X C33X H33E 110.7 . . ?
C32X C33X H33E 110.7 . . ?
C34X C33X H33F 110.7 . . ?
C32X C33X H33F 110.7 . . ?
H33E C33X H33F 108.8 . . ?
C33X C34X C35X 97.4(10) . . ?
C33X C34X H34E 112.3 . . ?
C35X C34X H34E 112.3 . . ?
C33X C34X H34F 112.3 . . ?
C35X C34X H34F 112.3 . . ?
H34E C34X H34F 109.9 . . ?
N9B C35X C31X 114.5(5) . . ?
N9B C35X C34X 118.6(7) . . ?
C31X C35X C34X 115.5(7) . . ?
N9B C35X H35X 101.4 . . ?
C31X C35X H35X 101.4 . . ?
C34X C35X H35X 101.4 . . ?
N9B C36B C37B 112.2(7) . . ?
N9B C36B H36C 109.2 . . ?
C37B C36B H36C 109.2 . . ?
N9B C36B H36D 109.2 . . ?
C37B C36B H36D 109.2 . . ?
H36C C36B H36D 107.9 . . ?
N10B C37B C38B 122.9(7) . . ?
N10B C37B C36B 118.0(6) . . ?
C38B C37B C36B 119.0(7) . . ?
C39B C38B C37B 118.9(8) . . ?
C39B C38B H38B 120.5 . . ?
C37B C38B H38B 120.5 . . ?
C38B C39B C40B 118.6(7) . . ?
C38B C39B H39B 120.7 . . ?
C40B C39B H39B 120.7 . . ?
C41B C40B C39B 118.5(7) . . ?
C41B C40B H40B 120.8 . . ?
C39B C40B H40B 120.8 . . ?
N10B C41B C40B 123.6(8) . . ?
N10B C41B C42B 117.4(6) . . ?
C40B C41B C42B 119.0(6) . . ?
N11B C42B C41B 112.6(5) . . ?
N11B C42B H42C 109.1 . . ?
C41B C42B H42C 109.1 . . ?
N11B C42B H42D 109.1 . . ?
C41B C42B H42D 109.1 . . ?
H42C C42B H42D 107.8 . . ?
N11B C43B C44B 112.6(7) . . ?
N11B C43B C47B 113.2(5) . . ?
C44B C43B C47B 102.4(5) . . ?
N11B C43B H43B 109.5 . . ?
C44B C43B H43B 109.5 . . ?
C47B C43B H43B 109.5 . . ?
C43B C44B C45B 104.3(7) . . ?
C43B C44B H44C 110.9 . . ?
C45B C44B H44C 110.9 . . ?
C43B C44B H44D 110.9 . . ?
C45B C44B H44D 110.9 . . ?
H44C C44B H44D 108.9 . . ?
C44B C45B C46B 106.8(5) . . ?
C44B C45B H45C 110.4 . . ?
C46B C45B H45C 110.4 . . ?
C44B C45B H45D 110.4 . . ?
C46B C45B H45D 110.4 . . ?
H45C C45B H45D 108.6 . . ?
C45B C46B C47B 104.8(7) . . ?
C45B C46B H46C 110.8 . . ?
C47B C46B H46C 110.8 . . ?
C45B C46B H46D 110.8 . . ?
C47B C46B H46D 110.8 . . ?
H46C C46B H46D 108.9 . . ?
N12B C47B C43B 115.2(5) . . ?
N12B C47B C46B 112.4(6) . . ?
C43B C47B C46B 103.8(6) . . ?
N12B C47B H47B 108.4 . . ?
C43B C47B H47B 108.4 . . ?
C46B C47B H47B 108.4 . . ?
N12B C48B C1B 110.7(5) . . ?
N12B C48B H48C 109.5 . . ?
C1B C48B H48C 109.5 . . ?
N12B C48B H48D 109.5 . . ?
C1B C48B H48D 109.5 . . ?
H48C C48B H48D 108.1 . . ?
H1WA O1WA H1WB 108.1 . . ?
H2WA O2WA H2WB 108.3 . . ?
H3WA O3WA H3WB 108.1 . . ?
H4WA O4WA H4WB 108.0 . . ?
H5WA O5WA H5WB 108.1 . . ?
H6WA O6WA H6WB 108.6 . . ?
H7WA O7WA H7WB 108.1 . . ?
H9WA O9WA H9WB 107.7 . . ?
H1WC O1WB H1WD 108.1 . . ?
H2WE O2WB H2WF 109.4 . . ?
H3WE O3WB H3WF 109.4 . . ?
H4WC O4WB H4WD 108.6 . . ?
H5WC O5WB H5WD 108.0 . . ?
H6WC O6WB H6WD 108.0 . . ?
H7WC O7WB H7WD 108.1 . . ?
H10E O10W H10F 108.1 . . ?
H12I O12X H12J 108.3 . . ?

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
C5A N1A C1A C2A -0.9(8) . . . . ?
C5A N1A C1A C48A 178.4(5) . . . . ?
N1A C1A C2A C3A 0.3(9) . . . . ?
C48A C1A C2A C3A -178.9(6) . . . . ?
C1A C2A C3A C4A 0.3(9) . . . . ?
C2A C3A C4A C5A -0.4(10) . . . . ?
C1A N1A C5A C4A 0.8(9) . . . . ?
C1A N1A C5A C6A -177.8(5) . . . . ?
C3A C4A C5A N1A -0.2(10) . . . . ?
C3A C4A C5A C6A 178.4(6) . . . . ?
N1A C5A C6A N2A -28.6(7) . . . . ?
C4A C5A C6A N2A 152.8(6) . . . . ?
C7A N2A C6A C5A 175.5(5) . . . . ?
C6A N2A C7A C8A 82.1(6) . . . . ?
C6A N2A C7A C11A -161.6(5) . . . . ?
N2A C7A C8A C9A 97.8(6) . . . . ?
C11A C7A C8A C9A -20.4(6) . . . . ?
C7A C8A C9A C10A 38.6(6) . . . . ?
C8A C9A C10A C11A -42.4(6) . . . . ?
C12A N3A C11A C10A 79.0(7) . . . . ?
C12A N3A C11A C7A -162.8(5) . . . . ?
C9A C10A C11A N3A 150.8(5) . . . . ?
C9A C10A C11A C7A 29.8(6) . . . . ?
N2A C7A C11A N3A 111.0(5) . . . . ?
C8A C7A C11A N3A -128.4(5) . . . . ?
N2A C7A C11A C10A -126.7(5) . . . . ?
C8A C7A C11A C10A -6.1(6) . . . . ?
C11A N3A C12A C13A 174.4(5) . . . . ?
C17A N4A C13A C14A 0.3(10) . . . . ?
C17A N4A C13A C12A 177.4(6) . . . . ?
N3A C12A C13A N4A 29.9(8) . . . . ?
N3A C12A C13A C14A -153.0(6) . . . . ?
N4A C13A C14A C15A 0.5(10) . . . . ?
C12A C13A C14A C15A -176.4(7) . . . . ?
C13A C14A C15A C16A -1.1(10) . . . . ?
C14A C15A C16A C17A 0.9(11) . . . . ?
C13A N4A C17A C16A -0.5(10) . . . . ?
C13A N4A C17A C18A -178.4(6) . . . . ?
C15A C16A C17A N4A -0.1(11) . . . . ?
C15A C16A C17A C18A 177.7(7) . . . . ?
C19A N5A C18A C17A 167.8(7) . . . . ?
N4A C17A C18A N5A -13.9(9) . . . . ?
C16A C17A C18A N5A 168.2(7) . . . . ?
C18A N5A C19A C20A -60.4(9) . . . . ?
C18A N5A C19A C23A -178.4(7) . . . . ?
N5A C19A C20A C21A -160.2(7) . . . . ?
C23A C19A C20A C21A -39.7(8) . . . . ?
C19A C20A C21A C22A 45.1(9) . . . . ?
C20A C21A C22A C23A -34.2(10) . . . . ?
C24A N6A C23A C19A 173.2(5) . . . . ?
C24A N6A C23A C22A -69.8(7) . . . . ?
N5A C19A C23A N6A -93.5(7) . . . . ?
C20A C19A C23A N6A 143.3(6) . . . . ?
N5A C19A C23A C22A 141.6(7) . . . . ?
C20A C19A C23A C22A 18.4(8) . . . . ?
C21A C22A C23A N6A -113.1(8) . . . . ?
C21A C22A C23A C19A 8.7(10) . . . . ?
C23A N6A C24A C25A -162.7(6) . . . . ?
C29A N7A C25A C26A -1.4(9) . . . . ?
C29A N7A C25A C24A 176.4(6) . . . . ?
N6A C24A C25A N7A 22.7(8) . . . . ?
N6A C24A C25A C26A -159.5(6) . . . . ?
N7A C25A C26A C27A 0.1(10) . . . . ?
C24A C25A C26A C27A -177.6(7) . . . . ?
C25A C26A C27A C28A 0.5(11) . . . . ?
C26A C27A C28A C29A 0.2(11) . . . . ?
C25A N7A C29A C28A 2.3(9) . . . . ?
C25A N7A C29A C30A -177.5(5) . . . . ?
C27A C28A C29A N7A -1.7(10) . . . . ?
C27A C28A C29A C30A 178.0(6) . . . . ?
C31A N8A C30A C29A -173.0(6) . . . . ?
N7A C29A C30A N8A 51.8(8) . . . . ?
C28A C29A C30A N8A -128.0(7) . . . . ?
C30A N8A C31A C32A -54.8(8) . . . . ?
C30A N8A C31A C35A -171.1(6) . . . . ?
N8A C31A C32A C33A -156.5(6) . . . . ?
C35A C31A C32A C33A -35.9(7) . . . . ?
C31A C32A C33A C34A 13.5(8) . . . . ?
C32A C33A C34A C35A 13.8(8) . . . . ?
C36A N9A C35A C31A -63.1(8) . . . . ?
C36A N9A C35A C34A 50.1(8) . . . . ?
N8A C31A C35A N9A -75.8(7) . . . . ?
C32A C31A C35A N9A 161.7(5) . . . . ?
N8A C31A C35A C34A 166.2(6) . . . . ?
C32A C31A C35A C34A 43.8(6) . . . . ?
C33A C34A C35A N9A -158.2(6) . . . . ?
C33A C34A C35A C31A -35.0(7) . . . . ?
C35A N9A C36A C37A -100.9(9) . . . . ?
C41A N10A C37A C38A -1.4(10) . . . . ?
C41A N10A C37A C36A -171.6(7) . . . . ?
N9A C36A C37A N10A -14.6(11) . . . . ?
N9A C36A C37A C38A 174.8(7) . . . . ?
N10A C37A C38A C39A 4.3(12) . . . . ?
C36A C37A C38A C39A 174.3(9) . . . . ?
C37A C38A C39A C40A -2.9(14) . . . . ?
C38A C39A C40A C41A -1.0(15) . . . . ?
C37A N10A C41A C40A -2.8(10) . . . . ?
C37A N10A C41A C42A 174.7(6) . . . . ?
C39A C40A C41A N10A 4.0(13) . . . . ?
C39A C40A C41A C42A -173.5(8) . . . . ?
N10A C41A C42A N11A 26.4(8) . . . . ?
C40A C41A C42A N11A -156.1(7) . . . . ?
C43A N11A C42A C41A -169.9(5) . . . . ?
C42A N11A C43A C44A -49.8(7) . . . . ?
C42A N11A C43A C47A -165.1(5) . . . . ?
N11A C43A C44A C45A -163.5(5) . . . . ?
C47A C43A C44A C45A -41.3(7) . . . . ?
C43A C44A C45A C46A 24.6(7) . . . . ?
C44A C45A C46A C47A 1.9(8) . . . . ?
C48A N12A C47A C43A 178.0(5) . . . . ?
C48A N12A C47A C46A -65.0(7) . . . . ?
N11A C43A C47A N12A -73.2(7) . . . . ?
C44A C43A C47A N12A 164.9(6) . . . . ?
N11A C43A C47A C46A 164.4(5) . . . . ?
C44A C43A C47A C46A 42.5(7) . . . . ?
C45A C46A C47A N12A -151.2(5) . . . . ?
C45A C46A C47A C43A -27.5(7) . . . . ?
C47A N12A C48A C1A -166.5(5) . . . . ?
N1A C1A C48A N12A -11.4(7) . . . . ?
C2A C1A C48A N12A 167.9(5) . . . . ?
C5B N1B C1B C2B -1.4(8) . . . . ?
C5B N1B C1B C48B 179.1(5) . . . . ?
N1B C1B C2B C3B 2.3(9) . . . . ?
C48B C1B C2B C3B -178.2(6) . . . . ?
C1B C2B C3B C4B -1.9(9) . . . . ?
C2B C3B C4B C5B 0.6(9) . . . . ?
C1B N1B C5B C4B 0.0(8) . . . . ?
C1B N1B C5B C6B -178.8(5) . . . . ?
C3B C4B C5B N1B 0.3(9) . . . . ?
C3B C4B C5B C6B 179.1(5) . . . . ?
C7B N2B C6B C5B 177.7(4) . . . . ?
N1B C5B C6B N2B -30.4(6) . . . . ?
C4B C5B C6B N2B 150.8(5) . . . . ?
C6B N2B C7B C8X 81.1(6) . . . . ?
C6B N2B C7B C8B 81.1(6) . . . . ?
C6B N2B C7B C11B -160.7(5) . . . . ?
N2B C7B C8B C9B 99.8(6) . . . . ?
C11B C7B C8B C9B -20.1(6) . . . . ?
C7B C8B C9B C10B 39.5(7) . . . . ?
C8B C9B C10B C11B -42.1(6) . . . . ?
N2B C7B C8X C9X 138.5(11) . . . . ?
C11B C7B C8X C9X 18.6(12) . . . . ?
C7B C8X C9X C10X -24.0(18) . . . . ?
C8X C9X C10X C11B 19.9(18) . . . . ?
C12B N3B C11B C10X 78.4(6) . . . . ?
C12B N3B C11B C10B 78.4(6) . . . . ?
C12B N3B C11B C7B -163.0(5) . . . . ?
C9X C10X C11B N3B 112.8(11) . . . . ?
C9X C10X C11B C7B -8.7(12) . . . . ?
C9B C10B C11B N3B 149.9(5) . . . . ?
C9B C10B C11B C7B 28.3(6) . . . . ?
N2B C7B C11B N3B 108.4(5) . . . . ?
C8X C7B C11B N3B -128.7(5) . . . . ?
C8B C7B C11B N3B -128.7(5) . . . . ?
N2B C7B C11B C10X -128.6(5) . . . . ?
C8X C7B C11B C10X -5.7(6) . . . . ?
N2B C7B C11B C10B -128.6(5) . . . . ?
C8B C7B C11B C10B -5.7(6) . . . . ?
C11B N3B C12B C13B 173.7(5) . . . . ?
C17B N4B C13B C14B 1.4(9) . . . . ?
C17B N4B C13B C12B 179.3(5) . . . . ?
N3B C12B C13B N4B 29.5(7) . . . . ?
N3B C12B C13B C14B -152.7(6) . . . . ?
N4B C13B C14B C15B -1.1(10) . . . . ?
C12B C13B C14B C15B -178.7(6) . . . . ?
C13B C14B C15B C16B 0.2(10) . . . . ?
C14B C15B C16B C17B 0.3(10) . . . . ?
C13B N4B C17B C16B -0.9(9) . . . . ?
C13B N4B C17B C18B -177.0(6) . . . . ?
C15B C16B C17B N4B 0.0(10) . . . . ?
C15B C16B C17B C18B 175.9(6) . . . . ?
C19B N5B C18B C17B 171.7(5) . . . . ?
N4B C17B C18B N5B -15.6(8) . . . . ?
C16B C17B C18B N5B 168.2(6) . . . . ?
C18B N5B C19B C20B -64.9(7) . . . . ?
C18B N5B C19B C23B 177.0(5) . . . . ?
N5B C19B C20B C21B -161.3(6) . . . . ?
C23B C19B C20B C21B -40.2(7) . . . . ?
C19B C20B C21B C22B 46.5(7) . . . . ?
C20B C21B C22B C23B -35.9(8) . . . . ?
C24B N6B C23B C22B -68.0(7) . . . . ?
C24B N6B C23B C19B 173.7(5) . . . . ?
C21B C22B C23B N6B -111.0(7) . . . . ?
C21B C22B C23B C19B 11.3(7) . . . . ?
N5B C19B C23B N6B -95.7(6) . . . . ?
C20B C19B C23B N6B 140.7(5) . . . . ?
N5B C19B C23B C22B 141.2(6) . . . . ?
C20B C19B C23B C22B 17.7(7) . . . . ?
C23B N6B C24B C25B -161.5(5) . . . . ?
C29B N7B C25B C26B -1.9(8) . . . . ?
C29B N7B C25B C24B 176.8(5) . . . . ?
N6B C24B C25B N7B 21.4(7) . . . . ?
N6B C24B C25B C26B -159.9(5) . . . . ?
N7B C25B C26B C27B 0.9(9) . . . . ?
C24B C25B C26B C27B -177.7(6) . . . . ?
C25B C26B C27B C28B 0.1(9) . . . . ?
C26B C27B C28B C29B -0.2(9) . . . . ?
C25B N7B C29B C28B 1.8(8) . . . . ?
C25B N7B C29B C30B -177.3(5) . . . . ?
C27B C28B C29B N7B -0.7(8) . . . . ?
C27B C28B C29B C30B 178.2(5) . . . . ?
C31X N8B C30B C29B -175.7(5) . . . . ?
C31B N8B C30B C29B -175.7(5) . . . . ?
N7B C29B C30B N8B 51.3(6) . . . . ?
C28B C29B C30B N8B -127.8(6) . . . . ?
C30B N8B C31B C32B -54.0(9) . . . . ?
C30B N8B C31B C35B -173.0(5) . . . . ?
N8B C31B C32B C33B -153.4(7) . . . . ?
C35B C31B C32B C33B -31.7(10) . . . . ?
C31B C32B C33B C34B 7.6(12) . . . . ?
C32B C33B C34B C35B 18.3(11) . . . . ?
C36B N9B C35B C31B -65.5(7) . . . . ?
C36B N9B C35B C34B 43.4(8) . . . . ?
N8B C31B C35B N9B -81.1(6) . . . . ?
C32B C31B C35B N9B 156.0(6) . . . . ?
N8B C31B C35B C34B 164.9(6) . . . . ?
C32B C31B C35B C34B 41.9(7) . . . . ?
C33B C34B C35B N9B -155.5(7) . . . . ?
C33B C34B C35B C31B -36.1(8) . . . . ?
C30B N8B C31X C32X -68.1(12) . . . . ?
C30B N8B C31X C35X -173.0(5) . . . . ?
N8B C31X C32X C33X -111(2) . . . . ?
C35X C31X C32X C33X 4(3) . . . . ?
C31X C32X C33X C34X -26(3) . . . . ?
C32X C33X C34X C35X 33(2) . . . . ?
C36B N9B C35X C31X -65.5(7) . . . . ?
C36B N9B C35X C34X 76.3(10) . . . . ?
N8B C31X C35X N9B -81.1(6) . . . . ?
C32X C31X C35X N9B 162.2(17) . . . . ?
N8B C31X C35X C34X 135.9(8) . . . . ?
C32X C31X C35X C34X 19.1(18) . . . . ?
C33X C34X C35X N9B -175.9(10) . . . . ?
C33X C34X C35X C31X -34.5(14) . . . . ?
C35X N9B C36B C37B -105.3(9) . . . . ?
C35B N9B C36B C37B -105.3(9) . . . . ?
C41B N10B C37B C38B -1.6(10) . . . . ?
C41B N10B C37B C36B -177.6(8) . . . . ?
N9B C36B C37B N10B -2.8(13) . . . . ?
N9B C36B C37B C38B -178.9(8) . . . . ?
N10B C37B C38B C39B 3.7(12) . . . . ?
C36B C37B C38B C39B 179.6(9) . . . . ?
C37B C38B C39B C40B -1.7(12) . . . . ?
C38B C39B C40B C41B -2.2(12) . . . . ?
C37B N10B C41B C40B -2.6(10) . . . . ?
C37B N10B C41B C42B 174.7(6) . . . . ?
C39B C40B C41B N10B 4.5(11) . . . . ?
C39B C40B C41B C42B -172.7(7) . . . . ?
C43B N11B C42B C41B -173.2(5) . . . . ?
N10B C41B C42B N11B 30.9(8) . . . . ?
C40B C41B C42B N11B -151.7(6) . . . . ?
C42B N11B C43B C44B -50.4(7) . . . . ?
C42B N11B C43B C47B -166.0(5) . . . . ?
N11B C43B C44B C45B -161.0(5) . . . . ?
C47B C43B C44B C45B -39.1(7) . . . . ?
C43B C44B C45B C46B 21.8(8) . . . . ?
C44B C45B C46B C47B 4.0(7) . . . . ?
C48B N12B C47B C43B 174.9(6) . . . . ?
C48B N12B C47B C46B -66.6(7) . . . . ?
N11B C43B C47B N12B -73.5(7) . . . . ?
C44B C43B C47B N12B 165.0(6) . . . . ?
N11B C43B C47B C46B 163.2(5) . . . . ?
C44B C43B C47B C46B 41.7(7) . . . . ?
C45B C46B C47B N12B -153.2(5) . . . . ?
C45B C46B C47B C43B -28.1(7) . . . . ?
C47B N12B C48B C1B -167.0(5) . . . . ?
N1B C1B C48B N12B -7.5(8) . . . . ?
C2B C1B C48B N12B 172.9(5) . . . . ?

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
N2A H2AA Cl4A 0.91 2.24 3.132(5) 167.4 .
N2A H2AB Cl1A 0.91 2.36 3.176(5) 149.7 .
N3A H3AA O1WA 0.91 1.96 2.862(7) 173.3 .
N3A H3AB Cl1A 0.91 2.42 3.087(5) 130.8 .
N3A H3AB Cl2A 0.91 2.76 3.376(6) 126.2 .
N5A H5AA Cl2A 0.91 2.50 3.256(6) 140.4 .
N5A H5AA Cl3A 0.91 2.60 3.207(7) 124.4 .
N5A H5AA Cl3X 0.91 2.68 3.34(2) 131.0 .
N5A H5AB O1WA 0.91 2.00 2.890(9) 166.7 .
N6A H6AA O2WA 0.91 2.11 2.948(8) 153.5 .
N6A H6AA O10X 0.91 2.53 3.316(16) 145.0 .
N6A H6AB Cl2A 0.91 2.75 3.390(6) 128.6 .
N6A H6AB Cl3A 0.91 2.63 3.362(6) 137.5 .
N8A H8AA Cl2A 0.91 2.54 3.301(6) 141.6 .
N8A H8AA Cl3A 0.91 2.91 3.567(7) 130.4 .
N8A H8AA Cl3X 0.91 2.79 3.398(18) 125.0 .
N8A H8AB Cl5A 0.91 2.20 3.090(6) 164.1 .
N9A H9A1 Cl1A 0.91 2.35 3.126(6) 143.3 .
N9A H9A2 Cl2A 0.91 2.24 3.144(5) 173.0 .
N11A H11A Cl6A 0.91 2.19 3.101(6) 179.7 .
N11A H11B Cl1A 0.91 2.24 3.125(5) 163.7 .
N12A H12A O3WA 0.91 1.98 2.869(8) 164.6 .
N12A H12A O3WX 0.91 1.92 2.778(14) 156.9 .
N12A H12B Cl1A 0.91 2.51 3.222(5) 135.2 .
N12A H12B O4WA 0.91 2.09 2.750(8) 128.9 .
N2B H2BC Cl1B 0.91 2.36 3.185(5) 151.1 .
N2B H2BD Cl4B 0.91 2.24 3.130(5) 167.0 .
N3B H3BC O1WB 0.91 1.95 2.857(6) 175.4 .
N3B H3BD Cl1B 0.91 2.41 3.097(5) 132.6 .
N3B H3BD Cl2B 0.91 2.80 3.431(5) 127.3 .
N5B H5BC O1WB 0.91 1.96 2.845(7) 163.6 .
N5B H5BD Cl2B 0.91 2.40 3.205(5) 146.9 .
N5B H5BD Cl3B 0.91 2.70 3.258(6) 120.9 .
N6B H6BE O2WB 0.91 2.03 2.869(7) 151.8 .
N6B H6BF Cl2B 0.91 2.79 3.435(5) 128.7 .
N6B H6BF Cl3B 0.91 2.66 3.409(5) 140.0 .
N8B H8BE Cl2B 0.91 2.59 3.331(5) 138.7 .
N8B H8BE Cl3B 0.91 2.72 3.397(6) 132.3 .
N8B H8BF Cl5B 0.91 2.21 3.094(6) 164.8 .
N9B H9BE Cl1B 0.91 2.41 3.215(6) 147.0 .
N9B H9BF Cl2B 0.91 2.35 3.194(5) 154.7 .
N11B H11C Cl6B 0.91 2.18 3.092(5) 174.4 .
N11B H11D Cl1B 0.91 2.23 3.108(5) 163.0 .
N12B H12E Cl1B 0.91 2.48 3.222(5) 138.9 .
N12B H12E O4WB 0.91 2.09 2.729(9) 125.9 .
N12B H12F O3WB 0.91 1.92 2.810(7) 165.9 .
C6A H6AC O5WA 0.99 2.31 3.216(9) 152.0 .
C7A H7A Cl2A 1.00 2.61 3.571(6) 161.4 .
C8A H8AD O5WA 0.99 2.55 3.524(9) 168.1 .
C12A H12C O6WA 0.99 2.54 3.21(2) 124.1 1_545
C12A H12C O10W 0.99 2.51 3.485(14) 166.7 1_545
C12A H12D Cl7A 0.99 2.82 3.674(7) 144.9 .
C14A H14A Cl7A 0.95 2.80 3.658(9) 151.1 .
C16A H16A Cl9 0.95 2.77 3.683(8) 160.5 1_556
C18A H18A O6WB 0.99 2.62 3.531(11) 153.4 1_556
C18A H18B Cl3X 0.99 2.94 3.560(19) 121.3 .
C20A H20B Cl3B 0.99 2.88 3.842(9) 164.9 1_556
C23A H23A Cl6A 1.00 2.89 3.687(7) 137.6 1_455
C23A H23A O1WA 1.00 2.60 3.412(11) 138.2 .
C26A H26A Cl4B 0.95 2.88 3.746(7) 152.0 .
C30A H30A O7WX 0.99 2.59 3.51(3) 153.7 1_655
C31A H31A Cl3X 1.00 2.65 3.33(2) 125.3 .
C32A H32A Cl7A 0.99 2.78 3.660(8) 147.8 1_565
C33A H33B O9WA 0.99 2.47 3.252(15) 136.0 .
C39A H39A O2WB 0.95 2.57 3.508(10) 168.4 1_656
C40A H40A Cl8X 0.95 2.92 3.677(12) 137.9 1_655
C42A H42A Cl7A 0.99 2.77 3.683(8) 153.9 .
C42A H42B Cl8A 0.99 2.80 3.779(10) 168.7 1_655
C42A H42B Cl8X 0.99 2.91 3.835(10) 156.1 1_655
C43A H43A Cl7A 1.00 2.71 3.539(7) 140.3 .
C43A H43A O3WX 1.00 2.53 3.314(16) 135.1 .
C48A H48B Cl5B 0.99 2.73 3.478(6) 132.3 1_655
C4B H4B O4WA 0.95 2.63 3.543(10) 160.8 1_455
C6B H6BH O5WB 0.99 2.42 3.306(9) 148.3 .
C7B H7B Cl2B 1.00 2.59 3.556(6) 161.6 .
C8B H8BH O5WB 0.99 2.65 3.625(9) 169.0 .
C12B H12G Cl7B 0.99 2.87 3.735(6) 146.9 .
C12B H12H O11W 0.99 2.62 3.496(13) 147.7 .
C12B H12H O11Y 0.99 2.52 3.470(16) 160.3 .
C14B H14B Cl7B 0.95 2.89 3.735(8) 148.4 .
C16B H16B O6WA 0.95 2.63 3.34(18) 131.7 1_554
C18B H18D Cl3B 0.99 2.90 3.525(8) 122.0 .
C19B H19B Cl3B 1.00 2.81 3.409(6) 119.3 .
C22B H22C Cl6B 0.99 2.98 3.725(8) 132.9 1_455
C22B H22D Cl9 0.99 2.90 3.688(7) 136.9 1_455
C23B H23B Cl6B 1.00 2.93 3.730(6) 137.8 1_455
C26B H26B Cl4A 0.95 2.94 3.841(7) 158.7 1_455
C27B H27B O7WB 0.95 2.50 3.432(9) 168.3 1_545
C30B H30D Cl7B 0.99 2.97 3.748(6) 136.5 1_545
C32B H32D Cl7B 0.99 2.92 3.787(14) 146.3 1_545
C32X H32E O7WA 0.99 2.61 3.57(3) 163.9 .
C33B H33D Cl9 0.99 2.56 3.279(11) 129.7 .
C34X H34F O4WB 0.99 1.82 2.745(15) 154.8 .
C36B H36C Cl3B 0.99 2.70 3.303(9) 119.8 .
C42B H42C Cl8B 0.99 2.76 3.755(7) 178.1 1_655
C42B H42D Cl7B 0.99 2.69 3.577(8) 149.8 .
C43B H43B Cl7B 1.00 2.57 3.392(7) 138.8 .
C44B H44D Cl8B 0.99 2.92 3.565(11) 123.6 1_655
C47B H47B Cl6B 1.00 2.91 3.729(7) 139.3 .
C48B H48D Cl5A 0.99 2.80 3.485(6) 126.6 .
O1WA H1WA Cl8A 0.84 2.00 2.817(10) 164.8 .
O1WA H1WA Cl8X 0.84 1.98 2.813(10) 174.9 .
O1WA H1WA O8WA 0.84 2.59 3.314(7) 145.0 .
O1WA H1WB Cl6A 0.84 2.23 3.054(6) 168.6 1_455
O2WA H2WA O10W 0.84 2.07 2.880(13) 161.0 .
O3WA H3WA Cl4A 0.84 2.38 3.204(7) 166.5 .
O3WA H3WB O7WB 0.84 1.90 2.708(9) 160.5 1_645
O4WA H4WA Cl6A 0.84 2.27 3.038(7) 152.6 .
O4WA H4WB O5WB 0.84 1.88 2.717(8) 170.4 1_655
O5WA H5WA Cl5B 0.84 2.50 3.004(7) 119.4 .
O5WA H5WB Cl4A 0.84 2.57 3.396(7) 169.5 .
O6WA H6WA Cl3A 0.84 2.18 3.010(6) 170.6 .
O6WA H6WA Cl3X 0.84 2.47 3.29(2) 168.3 .
O6WA H6WB Cl7A 0.83 2.24 3.058(7) 169.7 1_565
O7WA H7WA Cl4A 0.84 2.35 3.185(5) 176.1 .
O7WA H7WB Cl5B 0.84 2.32 3.151(5) 169.8 .
O9WA H9WA O12W 0.84 2.36 3.02(3) 135.6 1_656
O9WA H9WB O2WA 0.84 2.12 2.945(17) 166.9 1_655
O1WB H1WC O8WB 0.84 1.85 2.653(5) 158.7 .
O1WB H1WC Cl8B 0.84 2.49 3.121(6) 132.4 .
O1WB H1WD Cl6B 0.84 2.25 3.050(5) 158.7 1_455
O2WB H2WE Cl9 0.84 2.38 3.055(8) 137.9 1_455
O2WB H2WF Cl8B 0.83 2.65 3.262(6) 132.7 1_545
O2WB H2WF O11Y 0.83 2.11 2.909(18) 161.6 1_545
O3WB H3WE Cl4B 0.83 2.43 3.236(5) 166.6 .
O3WB H3WF O7WA 0.84 1.87 2.693(7) 166.8 1_565
O4WB H4WC Cl6B 0.84 2.30 3.000(9) 141.1 .
O4WB H4WD O5WA 0.84 1.95 2.716(11) 151.0 .
O5WB H5WC Cl4B 0.84 2.48 3.296(6) 163.6 .
O5WB H5WD Cl5A 0.84 2.26 3.100(6) 174.3 1_455
O6WB H6WC Cl3B 0.84 2.26 3.093(6) 168.9 .
O6WB H6WD O11W 0.84 2.17 2.956(14) 156.2 1_545
O6WB H6WD O11X 0.84 1.85 2.693(16) 175.3 1_545
O6WB H6WD O11Y 0.84 2.47 3.157(17) 139.6 1_545
O7WB H7WC Cl5A 0.84 2.33 3.143(6) 163.3 1_455
O7WB H7WD Cl4B 0.84 2.40 3.213(6) 163.5 .
O8WB H8WC O11W 0.83 2.26 3.037(12) 156.4 .
O8WB H8WD O12W 0.84 2.05 2.82(3) 151.8 .
O10W H10E O6WA 0.84 2.16 2.841(14) 138.5 .
O10W H10F Cl8A 0.84 2.03 2.637(18) 128.2 1_565
O12X H12I Cl8B 0.84 2.52 3.288(13) 152.7 .
O12X H12J Cl8X 0.84 2.38 3.036(14) 135.8 1_564

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_2_l12hc
_database_code_depnum_ccdc_archive 'CCDC 2098690'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
##########################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H76 N12, 8(Cl), 11.3(H2 O)'
_chemical_formula_sum            'C48 H98.60 Cl8 N12 O11.30'
_chemical_formula_weight         1308.38

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'
Cl Cl 0.1484 0.1585 '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                   13.082(2)
_cell_length_b                   13.444(2)
_cell_length_c                   20.564(3)
_cell_angle_alpha                105.35(2)
_cell_angle_beta                 108.36(2)
_cell_angle_gamma                93.77(2)
_cell_volume                     3265.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33203
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      42.72

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.407
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            77389
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12837
_reflns_number_gt                10945
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0891P)²+5.3913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12837
_refine_ls_number_parameters     854
_refine_ls_number_restraints     817
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1643
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.037
_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
Cl1 Cl 0.20708(6) 0.67853(5) 0.30141(3) 0.03190(17) Uani 1 1 d . . . . .
Cl2 Cl 0.20707(6) 0.63013(5) 0.01742(4) 0.03043(16) Uani 1 1 d . . . . .
Cl3 Cl 0.32082(5) 0.81042(6) 0.19523(3) 0.03006(17) Uani 1 1 d . . . . .
Cl4 Cl 0.37075(5) 0.80718(5) 0.48381(3) 0.02650(15) Uani 1 1 d . . . . .
Cl5 Cl 0.01539(8) 0.83117(7) -0.09131(5) 0.0536(3) Uani 1 1 d . . . . .
Cl6 Cl 0.6923(4) 0.48271(11) 0.33504(12) 0.0521(7) Uani 0.853(14) 1 d . U P A 1
Cl6X Cl 0.7379(18) 0.4855(7) 0.3463(7) 0.050(2) Uiso 0.147(14) 1 d . U P A 2
Cl7 Cl 0.7545(6) 0.9189(6) 0.2994(4) 0.0322(10) Uani 0.349(8) 1 d . U P B 1
O7W O 0.7345(9) 0.9087(10) 0.2913(6) 0.054(3) Uani 0.651(8) 1 d . U P B 2
Cl8 Cl 0.1086(3) 0.9800(3) 0.5443(2) 0.0468(9) Uani 0.504(8) 1 d . U P C 1
O8W O 0.1179(12) 0.9468(12) 0.5378(9) 0.051(3) Uani 0.343(12) 1 d . U P D 2
O8X O 0.1573(17) 0.9769(13) 0.5817(11) 0.039(3) Uiso 0.154(8) 1 d . U P E 3
Cl9 Cl 0.0335(4) 0.4393(3) 0.2866(3) 0.0471(14) Uani 0.304(8) 1 d . U P F 1
O9W O 0.0506(6) 0.4011(8) 0.3203(5) 0.051(2) Uani 0.380(12) 1 d . U P G 2
O9X O 0.019(3) 0.444(3) 0.3332(19) 0.039(3) Uiso 0.077(8) 1 d . U P H 3
O9Y O 0.0559(15) 0.4501(16) 0.3127(11) 0.039(3) Uiso 0.240(16) 1 d . U P I 4
Cl10 Cl 0.41722(10) 0.15773(8) 0.23436(5) 0.0488(4) Uani 0.844(4) 1 d . . P . .
N1 N 0.3262(2) 0.50030(17) 0.39220(12) 0.0273(5) Uani 1 1 d . U . . .
N2 N 0.2781(2) 0.46125(18) 0.24740(12) 0.0276(5) Uani 1 1 d . U . . .
H2A H 0.2480 0.5061 0.2748 0.033 Uiso 1 1 calc R U . . .
H2B H 0.2390 0.3963 0.2345 0.033 Uiso 1 1 calc R U . . .
N3 N 0.11277(19) 0.59105(17) 0.14062(12) 0.0253(5) Uani 1 1 d . U . . .
H3A H 0.1529 0.6386 0.1835 0.030 Uiso 1 1 calc R U . . .
H3B H 0.1307 0.6095 0.1056 0.030 Uiso 1 1 calc R U . . .
N4 N 0.03567(18) 0.76658(18) 0.11973(12) 0.0253(5) Uani 1 1 d . U . . .
N5 N 0.15637(19) 0.88141(17) 0.07183(13) 0.0263(5) Uani 1 1 d . U . . .
H5A H 0.1087 0.8573 0.0258 0.032 Uiso 1 1 calc R U . J 1
H5B H 0.1784 0.8253 0.0859 0.032 Uiso 1 1 calc R U . J 1
N6 N 0.3904(2) 0.8307(2) 0.06258(13) 0.0343(6) Uani 1 1 d . U . . .
H6A H 0.4400 0.8745 0.1039 0.041 Uiso 1 1 calc R U . K 1
H6B H 0.3527 0.7833 0.0746 0.041 Uiso 1 1 calc R U . K 1
N7 N 0.5173(2) 0.7079(2) 0.11868(14) 0.0380(6) Uani 1 1 d . U . . .
N9 N 0.40840(17) 0.90004(16) 0.35763(11) 0.0208(4) Uani 1 1 d . U . . .
H9A H 0.3604 0.8593 0.3145 0.025 Uiso 1 1 calc R U . L 1
H9B H 0.3923 0.8802 0.3928 0.025 Uiso 1 1 calc R U . L 1
N10 N 0.21620(18) 0.95065(17) 0.36157(12) 0.0226(4) Uani 1 1 d . U . . .
N11 N 0.10457(19) 0.82263(18) 0.40788(14) 0.0290(5) Uani 1 1 d . U . . .
H11A H 0.1199 0.8699 0.4519 0.035 Uiso 1 1 calc R U . . .
H11B H 0.1690 0.8106 0.4017 0.035 Uiso 1 1 calc R U . . .
N12 N 0.1828(2) 0.60535(18) 0.43293(13) 0.0295(5) Uani 1 1 d . U . . .
H12A H 0.1400 0.5541 0.3927 0.035 Uiso 1 1 calc R U . . .
H12B H 0.2287 0.6437 0.4201 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3176(2) 0.4886(2) 0.45240(15) 0.0289(6) Uani 1 1 d . U . . .
C2 C 0.3710(3) 0.4188(2) 0.48566(16) 0.0344(7) Uani 1 1 d . U . . .
H2 H 0.3623 0.4110 0.5283 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4365(3) 0.3618(2) 0.45483(17) 0.0363(7) Uani 1 1 d . U . . .
H3 H 0.4750 0.3148 0.4766 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4459(3) 0.3734(2) 0.39158(16) 0.0337(7) Uani 1 1 d . U . . .
H4 H 0.4902 0.3344 0.3692 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3890(2) 0.4430(2) 0.36229(15) 0.0289(6) Uani 1 1 d . U . . .
C6 C 0.3921(2) 0.4603(2) 0.29294(16) 0.0325(6) Uani 1 1 d . U . . .
H6C H 0.4387 0.5277 0.3034 0.039 Uiso 1 1 calc R U . . .
H6D H 0.4228 0.4036 0.2674 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2650(3) 0.4917(2) 0.18027(15) 0.0328(6) Uani 1 1 d . U . . .
H7 H 0.3028 0.5650 0.1933 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3057(3) 0.4187(3) 0.12629(18) 0.0508(9) Uani 1 1 d . U . . .
H8A H 0.3397 0.4587 0.1022 0.061 Uiso 1 1 calc R U . . .
H8B H 0.3599 0.3802 0.1505 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2048(3) 0.3445(3) 0.07295(19) 0.0508(9) Uani 1 1 d . U . . .
H9C H 0.1888 0.2860 0.0909 0.061 Uiso 1 1 calc R U . . .
H9D H 0.2147 0.3156 0.0262 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1127(3) 0.4090(2) 0.06508(16) 0.0404(8) Uani 1 1 d . U . . .
H10A H 0.0410 0.3641 0.0495 0.049 Uiso 1 1 calc R U . . .
H10B H 0.1113 0.4474 0.0299 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1407(3) 0.4848(2) 0.14102(14) 0.0305(6) Uani 1 1 d . U . . .
H11 H 0.0994 0.4549 0.1669 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0055(2) 0.5936(2) 0.12786(15) 0.0311(6) Uani 1 1 d . U . . .
H12C H -0.0266 0.5673 0.1632 0.037 Uiso 1 1 calc R U . . .
H12D H -0.0490 0.5471 0.0792 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0301(2) 0.7024(2) 0.13445(15) 0.0284(6) Uani 1 1 d . U . . .
C14 C -0.1170(3) 0.7342(3) 0.15600(18) 0.0431(8) Uani 1 1 d . U . . .
H14 H -0.1612 0.6873 0.1674 0.052 Uiso 1 1 calc R U . . .
C15 C -0.1375(3) 0.8337(3) 0.1605(2) 0.0494(9) Uani 1 1 d . U . . .
H15 H -0.1979 0.8559 0.1734 0.059 Uiso 1 1 calc R U . . .
C16 C -0.0698(3) 0.9013(3) 0.14631(18) 0.0432(8) Uani 1 1 d . U . . .
H16 H -0.0820 0.9710 0.1495 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0167(2) 0.8649(2) 0.12726(15) 0.0300(6) Uani 1 1 d . U . . .
C18 C 0.1002(3) 0.9384(2) 0.11901(18) 0.0345(6) Uani 1 1 d . U . . .
H18A H 0.0638 0.9909 0.0983 0.041 Uiso 1 1 calc R U . . .
H18B H 0.1547 0.9760 0.1669 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2531(3) 0.9497(2) 0.07424(17) 0.0342(6) Uani 0.668(10) 1 d D U P M 1
H19 H 0.3049 0.9764 0.1249 0.041 Uiso 0.668(10) 1 calc R U P M 1
C20 C 0.2169(7) 1.0440(6) 0.0478(5) 0.0405(12) Uani 0.668(10) 1 d D U P M 1
H20A H 0.1468 1.0229 0.0070 0.049 Uiso 0.668(10) 1 calc R U P M 1
H20B H 0.2092 1.1010 0.0870 0.049 Uiso 0.668(10) 1 calc R U P M 1
C21 C 0.3091(5) 1.0772(5) 0.0247(4) 0.0474(13) Uani 0.668(10) 1 d D U P M 1
H21A H 0.2796 1.0918 -0.0218 0.057 Uiso 0.668(10) 1 calc R U P M 1
H21B H 0.3560 1.1415 0.0610 0.057 Uiso 0.668(10) 1 calc R U P M 1
C22 C 0.3737(4) 0.9896(4) 0.0176(4) 0.0441(12) Uani 0.668(10) 1 d D U P M 1
H22A H 0.4474 1.0115 0.0548 0.053 Uiso 0.668(10) 1 calc R U P M 1
H22B H 0.3820 0.9709 -0.0301 0.053 Uiso 0.668(10) 1 calc R U P M 1
C23 C 0.3126(3) 0.8927(3) 0.02671(18) 0.0381(6) Uani 0.668(10) 1 d D U P M 1
H23 H 0.2598 0.8476 -0.0206 0.046 Uiso 0.668(10) 1 calc R U P M 1
C19X C 0.2531(3) 0.9497(2) 0.07424(17) 0.0342(6) Uani 0.332(10) 1 d D U P M 2
H19X H 0.3048 0.9775 0.1249 0.041 Uiso 0.332(10) 1 calc R U P M 2
C20X C 0.2301(16) 1.0416(12) 0.0421(10) 0.0429(19) Uiso 0.332(10) 1 d D U P M 2
H20C H 0.1504 1.0380 0.0196 0.051 Uiso 0.332(10) 1 calc R U P M 2
H20D H 0.2594 1.1091 0.0805 0.051 Uiso 0.332(10) 1 calc R U P M 2
C21X C 0.2842(10) 1.0338(10) -0.0136(7) 0.048(2) Uiso 0.332(10) 1 d D U P M 2
H21C H 0.2280 1.0068 -0.0622 0.058 Uiso 0.332(10) 1 calc R U P M 2
H21D H 0.3192 1.1044 -0.0084 0.058 Uiso 0.332(10) 1 calc R U P M 2
C22X C 0.3683(8) 0.9633(9) -0.0062(8) 0.049(2) Uiso 0.332(10) 1 d D U P M 2
H22C H 0.4414 1.0009 0.0271 0.059 Uiso 0.332(10) 1 calc R U P M 2
H22D H 0.3727 0.9241 -0.0530 0.059 Uiso 0.332(10) 1 calc R U P M 2
C23X C 0.3126(3) 0.8927(3) 0.02671(18) 0.0381(6) Uani 0.332(10) 1 d D U P M 2
H23X H 0.2552 0.8404 -0.0150 0.046 Uiso 0.332(10) 1 calc R U P M 2
C24 C 0.4494(3) 0.7747(3) 0.01728(19) 0.0476(8) Uani 1 1 d . U . . .
H24A H 0.4977 0.8261 0.0089 0.057 Uiso 1 1 calc R U . . .
H24B H 0.3962 0.7324 -0.0299 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5163(3) 0.7047(3) 0.05255(17) 0.0405(7) Uani 1 1 d . U . . .
C26 C 0.5718(3) 0.6387(3) 0.01776(19) 0.0490(9) Uani 1 1 d . U . . .
H26 H 0.5706 0.6386 -0.0287 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6287(3) 0.5735(3) 0.0510(2) 0.0542(10) Uani 1 1 d . U . . .
H27 H 0.6670 0.5273 0.0276 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6301(3) 0.5753(3) 0.11899(19) 0.0473(9) Uani 1 1 d . U . . .
H28 H 0.6689 0.5306 0.1430 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5729(2) 0.6444(3) 0.15085(16) 0.0382(7) Uani 1 1 d . U . . .
C30 C 0.5679(3) 0.6498(3) 0.22438(17) 0.0419(8) Uani 1 1 d . U . . .
H30A H 0.5071 0.5970 0.2193 0.050 Uiso 1 1 calc R U . N 1
H30B H 0.6367 0.6340 0.2542 0.050 Uiso 1 1 calc R U . N 1
N8 N 0.5509(2) 0.7556(2) 0.26011(13) 0.0333(5) Uani 0.567(7) 1 d D U P O 1
H8C H 0.4982 0.7758 0.2276 0.040 Uiso 0.567(7) 1 calc R U P O 1
H8D H 0.6137 0.8011 0.2733 0.040 Uiso 0.567(7) 1 calc R U P O 1
C31 C 0.5189(5) 0.7645(3) 0.3252(2) 0.0320(12) Uani 0.567(7) 1 d D U P O 1
H31 H 0.4420 0.7280 0.3088 0.038 Uiso 0.567(7) 1 calc R U P O 1
C32 C 0.5902(5) 0.7227(4) 0.3844(3) 0.0342(12) Uani 0.567(7) 1 d D U P O 1
H32A H 0.5458 0.6937 0.4082 0.041 Uiso 0.567(7) 1 calc R U P O 1
H32B H 0.6290 0.6682 0.3647 0.041 Uiso 0.567(7) 1 calc R U P O 1
C33 C 0.6693(4) 0.8199(4) 0.4357(3) 0.0334(12) Uani 0.567(7) 1 d D U P O 1
H33A H 0.7276 0.8360 0.4171 0.040 Uiso 0.567(7) 1 calc R U P O 1
H33B H 0.7032 0.8105 0.4836 0.040 Uiso 0.567(7) 1 calc R U P O 1
C34 C 0.5996(7) 0.9074(5) 0.4401(3) 0.0271(14) Uani 0.567(7) 1 d D U P O 1
H34A H 0.6454 0.9771 0.4571 0.032 Uiso 0.567(7) 1 calc R U P O 1
H34B H 0.5582 0.9046 0.4726 0.032 Uiso 0.567(7) 1 calc R U P O 1
C35 C 0.5225(2) 0.8835(2) 0.36194(15) 0.0277(5) Uani 0.567(7) 1 d D U P O 1
H35 H 0.5513 0.9271 0.3371 0.033 Uiso 0.567(7) 1 calc R U P O 1
N8X N 0.5509(2) 0.7556(2) 0.26011(13) 0.0333(5) Uani 0.433(7) 1 d D U P O 2
H8XA H 0.4903 0.7711 0.2305 0.040 Uiso 0.433(7) 1 calc R U P O 2
H8XB H 0.6088 0.8029 0.2663 0.040 Uiso 0.433(7) 1 calc R U P O 2
C31X C 0.5380(6) 0.7679(3) 0.3316(2) 0.0379(16) Uiso 0.433(7) 1 d D U P O 2
H31X H 0.4768 0.7161 0.3284 0.046 Uiso 0.433(7) 1 calc R U P O 2
C32X C 0.6479(6) 0.7608(6) 0.3857(3) 0.0286(14) Uiso 0.433(7) 1 d D U P O 2
H32C H 0.6546 0.6874 0.3844 0.034 Uiso 0.433(7) 1 calc R U P O 2
H32D H 0.7103 0.7920 0.3762 0.034 Uiso 0.433(7) 1 calc R U P O 2
C33X C 0.6408(7) 0.8238(5) 0.4566(3) 0.0301(15) Uiso 0.433(7) 1 d D U P O 2
H33C H 0.7123 0.8395 0.4959 0.036 Uiso 0.433(7) 1 calc R U P O 2
H33D H 0.5858 0.7872 0.4698 0.036 Uiso 0.433(7) 1 calc R U P O 2
C34X C 0.6055(12) 0.9232(6) 0.4391(4) 0.0284(18) Uiso 0.433(7) 1 d D U P O 2
H34C H 0.6687 0.9707 0.4416 0.034 Uiso 0.433(7) 1 calc R U P O 2
H34D H 0.5713 0.9609 0.4729 0.034 Uiso 0.433(7) 1 calc R U P O 2
C35X C 0.5225(2) 0.8835(2) 0.36194(15) 0.0277(5) Uani 0.433(7) 1 d D U P O 2
H35X H 0.5455 0.9246 0.3335 0.033 Uiso 0.433(7) 1 calc R U P O 2
C36 C 0.3960(2) 1.01171(19) 0.36599(14) 0.0214(5) Uani 1 1 d . U . . .
H36A H 0.4187 1.0347 0.3300 0.026 Uiso 1 1 calc R U . . .
H36B H 0.4445 1.0554 0.4143 0.026 Uiso 1 1 calc R U . . .
C37 C 0.2803(2) 1.0273(2) 0.35652(13) 0.0216(5) Uani 1 1 d . U . . .
C38 C 0.2437(2) 1.1163(2) 0.34204(16) 0.0305(6) Uani 1 1 d . U . . .
H38 H 0.2915 1.1688 0.3379 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1368(3) 1.1271(2) 0.33377(19) 0.0382(7) Uani 1 1 d . U . . .
H39 H 0.1102 1.1882 0.3252 0.046 Uiso 1 1 calc R U . . .
C40 C 0.0683(3) 1.0477(2) 0.33806(18) 0.0352(7) Uani 1 1 d . U . . .
H40 H -0.0059 1.0529 0.3320 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1110(2) 0.9606(2) 0.35133(16) 0.0277(6) Uani 1 1 d . U . . .
C42 C 0.0417(2) 0.8673(2) 0.35184(19) 0.0339(6) Uani 1 1 d . U . . .
H42A H -0.0244 0.8885 0.3616 0.041 Uiso 1 1 calc R U . . .
H42B H 0.0182 0.8138 0.3042 0.041 Uiso 1 1 calc R U . . .
C43 C 0.0434(2) 0.7222(2) 0.40547(19) 0.0345(7) Uani 1 1 d . U . . .
H43 H 0.0235 0.6712 0.3564 0.041 Uiso 1 1 calc R U . . .
C44 C -0.0619(3) 0.7383(3) 0.4241(3) 0.0518(9) Uani 1 1 d . U . . .
H44A H -0.0668 0.8136 0.4388 0.062 Uiso 1 1 calc R U . . .
H44B H -0.1274 0.7018 0.3818 0.062 Uiso 1 1 calc R U . . .
C45 C -0.0539(4) 0.6939(3) 0.4841(3) 0.0618(10) Uani 1 1 d . U . . .
H45A H -0.1262 0.6583 0.4785 0.074 Uiso 1 1 calc R U . . .
H45B H -0.0257 0.7496 0.5309 0.074 Uiso 1 1 calc R U . . .
C46 C 0.0253(3) 0.6162(3) 0.4796(2) 0.0518(9) Uani 1 1 d . U . . .
H46A H -0.0109 0.5495 0.4414 0.062 Uiso 1 1 calc R U . . .
H46B H 0.0575 0.6018 0.5260 0.062 Uiso 1 1 calc R U . . .
C47 C 0.1116(3) 0.6746(2) 0.46102(18) 0.0343(6) Uani 1 1 d . U . . .
H47 H 0.1581 0.7319 0.5047 0.041 Uiso 1 1 calc R U . . .
C48 C 0.2487(3) 0.5560(2) 0.48521(16) 0.0339(6) Uani 1 1 d . U . . .
H48A H 0.1996 0.5129 0.4990 0.041 Uiso 1 1 calc R U . . .
H48B H 0.2962 0.6109 0.5291 0.041 Uiso 1 1 calc R U . . .
O1W O 0.6290(3) 1.1589(3) 0.35953(18) 0.0880(11) Uani 1 1 d D . . . .
H1W H 0.6643 1.2120 0.3576 0.132 Uiso 1 1 d DR U . . .
H2W H 0.6197 1.1739 0.3994 0.132 Uiso 1 1 d DR U . . .
O2W O 0.2008(3) 0.2586(2) 0.22494(15) 0.0566(11) Uani 0.875(7) 1 d D U P P 1
O2X O 0.1233(4) 0.2611(10) 0.2043(2) 0.056(4) Uiso 0.125(7) 1 d D U P P 2
H3W H 0.1618 0.2315 0.1815 0.084 Uiso 1 1 d DR U . . .
H4W H 0.1588 0.2749 0.2484 0.084 Uiso 1 1 d DR U . . .
O3W O -0.1406(4) 0.5348(5) 0.2518(2) 0.0583(16) Uani 0.736(15) 1 d . U P Q 1
O3X O -0.1648(10) 0.5828(13) 0.2663(7) 0.048(3) Uiso 0.264(15) 1 d . U P Q 2
O4W O 0.5462(4) 0.3185(4) 0.1867(3) 0.0760(15) Uani 0.678(8) 1 d . U P R 1
O4X O 0.6098(10) 0.3681(9) 0.1728(6) 0.082(3) Uiso 0.322(8) 1 d . U P R 2
O5W O 0.5503(5) 0.9725(6) 0.1881(5) 0.0647(19) Uani 0.60(2) 1 d . U P S 1
O5X O 0.6143(11) 0.9692(10) 0.1634(7) 0.046(3) Uiso 0.203(7) 1 d . U P T 2
O5Y O 0.5452(14) 0.9951(14) 0.1694(12) 0.041(3) Uiso 0.199(19) 1 d . U P U 3
O6W O -0.2043(10) 0.3791(8) 0.1364(4) 0.089(3) Uani 0.519(14) 1 d . U P V 1
O6X O -0.1356(11) 0.3636(6) 0.1370(4) 0.078(3) Uani 0.481(14) 1 d . U P V 2
O10W O 0.7836(5) 1.2858(4) 0.3568(3) 0.0568(13) Uiso 0.5 1 d . U P W 4
O11W O 0.9115(7) 1.2418(6) 0.2965(4) 0.086(2) Uiso 0.5 1 d . U P W 4
O12W O 0.8839(14) 1.3404(13) 0.3428(9) 0.095(5) Uiso 0.25 1 d . U P W 4
O13W O 0.8170(9) 1.1496(9) 0.3438(6) 0.058(3) Uiso 0.25 1 d . U P X 4
O14W O 0.952(3) 1.256(3) 0.2622(19) 0.186(12) Uiso 0.25 1 d . U P Y 5
O15W O 0.5580(18) 1.1794(16) 0.1460(11) 0.117(6) Uiso 0.25 1 d . U P Z 5
O16W O 0.6324(10) 1.1497(9) 0.1406(6) 0.056(2) Uiso 0.25 1 d . U P Z 5
O17W O 0.7099(9) 1.2331(8) 0.1469(6) 0.050(2) Uiso 0.25 1 d . U P Z 5
O18W O 0.8318(15) 1.1943(15) 0.1638(10) 0.098(4) Uiso 0.25 1 d . U P Z 5
O19W O 0.8402(12) 1.1342(12) 0.1805(8) 0.079(3) Uiso 0.25 1 d . U P Z 5
O20W O 0.7339(12) 1.0447(11) 0.1826(8) 0.067(3) Uiso 0.25 1 d . U P Z 5
O21W O 0.7688(15) 1.0883(15) 0.2097(10) 0.092(4) Uiso 0.25 1 d . U P Z 5


_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 1.326(4) . ?
N1 C5 1.340(4) . ?
N2 C6 1.493(4) . ?
N2 C7 1.504(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C12 1.489(4) . ?
N3 C11 1.499(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C13 1.335(4) . ?
N4 C17 1.339(4) . ?
N5 C18 1.483(4) . ?
N5 C19X 1.493(4) . ?
N5 C19 1.493(4) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N6 C24 1.479(4) . ?
N6 C23 1.497(4) . ?
N6 C23X 1.497(4) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N7 C29 1.332(4) . ?
N7 C25 1.345(4) . ?
N9 C36 1.491(3) . ?
N9 C35 1.502(3) . ?
N9 C35X 1.502(3) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N10 C37 1.331(3) . ?
N10 C41 1.346(3) . ?
N11 C42 1.483(4) . ?
N11 C43 1.504(3) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N12 C48 1.486(4) . ?
N12 C47 1.495(4) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
C1 C2 1.401(4) . ?
C1 C48 1.502(4) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.516(4) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 C8 1.531(4) . ?
C7 C11 1.555(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.509(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(5) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C10 C11 1.536(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C12 C13 1.499(4) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 C14 1.397(4) . ?
C14 C15 1.366(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.504(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.520(5) . ?
C19 C20 1.553(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.510(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.498(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.567(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C19X C23X 1.520(5) . ?
C19X C20X 1.553(5) . ?
C19X H19X 1.0000 . ?
C20X C21X 1.510(7) . ?
C20X H20C 0.9900 . ?
C20X H20D 0.9900 . ?
C21X C22X 1.497(7) . ?
C21X H21C 0.9900 . ?
C21X H21D 0.9900 . ?
C22X C23X 1.565(5) . ?
C22X H22C 0.9900 . ?
C22X H22D 0.9900 . ?
C23X H23X 1.0000 . ?
C24 C25 1.499(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.379(5) . ?
C26 C27 1.368(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.517(5) . ?
C30 N8X 1.484(4) . ?
C30 N8 1.484(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N8 C31 1.502(4) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
C31 C32 1.544(5) . ?
C31 C35 1.568(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.515(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.539(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
N8X C31X 1.500(4) . ?
N8X H8XA 0.9100 . ?
N8X H8XB 0.9100 . ?
C31X C32X 1.543(5) . ?
C31X C35X 1.566(4) . ?
C31X H31X 1.0000 . ?
C32X C33X 1.515(6) . ?
C32X H32C 0.9900 . ?
C32X H32D 0.9900 . ?
C33X C34X 1.537(6) . ?
C33X H33C 0.9900 . ?
C33X H33D 0.9900 . ?
C34X C35X 1.539(4) . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C35X H35X 1.0000 . ?
C36 C37 1.501(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.387(4) . ?
C38 C39 1.377(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.503(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.526(4) . ?
C43 C44 1.555(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.487(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.525(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.532(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O1W H1W 0.8405 . ?
O1W H2W 0.8401 . ?
O2W H3W 0.8410 . ?
O2W H4W 0.8417 . ?
O2X H3W 0.8409 . ?
O2X H4W 0.8406 . ?
O10W O12W 1.602(18) . ?
O11W O12W 1.550(18) . ?
O15W O16W 1.10(2) . ?
O16W O17W 1.411(15) . ?
O17W O18W 1.67(2) . ?
O18W O19W 0.958(19) . ?
O19W O21W 1.45(2) . ?
O19W O20W 1.80(2) . ?
O20W O21W 0.703(19) . ?

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 C5 118.4(2) . . ?
C6 N2 C7 116.5(2) . . ?
C6 N2 H2A 108.2 . . ?
C7 N2 H2A 108.2 . . ?
C6 N2 H2B 108.2 . . ?
C7 N2 H2B 108.2 . . ?
H2A N2 H2B 107.3 . . ?
C12 N3 C11 111.7(2) . . ?
C12 N3 H3A 109.3 . . ?
C11 N3 H3A 109.3 . . ?
C12 N3 H3B 109.3 . . ?
C11 N3 H3B 109.3 . . ?
H3A N3 H3B 107.9 . . ?
C13 N4 C17 117.5(3) . . ?
C18 N5 C19X 111.7(2) . . ?
C18 N5 C19 111.7(2) . . ?
C18 N5 H5A 109.3 . . ?
C19 N5 H5A 109.3 . . ?
C18 N5 H5B 109.3 . . ?
C19 N5 H5B 109.3 . . ?
H5A N5 H5B 107.9 . . ?
C24 N6 C23 113.4(3) . . ?
C24 N6 C23X 113.4(3) . . ?
C24 N6 H6A 108.9 . . ?
C23 N6 H6A 108.9 . . ?
C24 N6 H6B 108.9 . . ?
C23 N6 H6B 108.9 . . ?
H6A N6 H6B 107.7 . . ?
C29 N7 C25 118.5(3) . . ?
C36 N9 C35 111.3(2) . . ?
C36 N9 C35X 111.3(2) . . ?
C36 N9 H9A 109.4 . . ?
C35 N9 H9A 109.4 . . ?
C36 N9 H9B 109.4 . . ?
C35 N9 H9B 109.4 . . ?
H9A N9 H9B 108.0 . . ?
C37 N10 C41 117.8(2) . . ?
C42 N11 C43 112.2(2) . . ?
C42 N11 H11A 109.2 . . ?
C43 N11 H11A 109.2 . . ?
C42 N11 H11B 109.2 . . ?
C43 N11 H11B 109.2 . . ?
H11A N11 H11B 107.9 . . ?
C48 N12 C47 113.8(2) . . ?
C48 N12 H12A 108.8 . . ?
C47 N12 H12A 108.8 . . ?
C48 N12 H12B 108.8 . . ?
C47 N12 H12B 108.8 . . ?
H12A N12 H12B 107.7 . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 C48 116.8(2) . . ?
C2 C1 C48 120.5(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 C6 114.6(2) . . ?
C4 C5 C6 122.4(3) . . ?
N2 C6 C5 108.2(2) . . ?
N2 C6 H6C 110.1 . . ?
C5 C6 H6C 110.1 . . ?
N2 C6 H6D 110.1 . . ?
C5 C6 H6D 110.1 . . ?
H6C C6 H6D 108.4 . . ?
N2 C7 C8 114.3(3) . . ?
N2 C7 C11 107.4(2) . . ?
C8 C7 C11 105.9(3) . . ?
N2 C7 H7 109.7 . . ?
C8 C7 H7 109.7 . . ?
C11 C7 H7 109.7 . . ?
C9 C8 C7 104.7(3) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C8 C9 C10 105.8(3) . . ?
C8 C9 H9C 110.6 . . ?
C10 C9 H9C 110.6 . . ?
C8 C9 H9D 110.6 . . ?
C10 C9 H9D 110.6 . . ?
H9C C9 H9D 108.7 . . ?
C9 C10 C11 103.5(3) . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
N3 C11 C10 112.8(2) . . ?
N3 C11 C7 110.8(2) . . ?
C10 C11 C7 106.8(3) . . ?
N3 C11 H11 108.8 . . ?
C10 C11 H11 108.8 . . ?
C7 C11 H11 108.8 . . ?
N3 C12 C13 111.1(2) . . ?
N3 C12 H12C 109.4 . . ?
C13 C12 H12C 109.4 . . ?
N3 C12 H12D 109.4 . . ?
C13 C12 H12D 109.4 . . ?
H12C C12 H12D 108.0 . . ?
N4 C13 C14 122.4(3) . . ?
N4 C13 C12 116.7(3) . . ?
C14 C13 C12 121.0(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N4 C17 C16 123.4(3) . . ?
N4 C17 C18 116.0(2) . . ?
C16 C17 C18 120.5(3) . . ?
N5 C18 C17 111.3(2) . . ?
N5 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N5 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 C23 112.7(2) . . ?
N5 C19 C20 110.2(4) . . ?
C23 C19 C20 107.1(3) . . ?
N5 C19 H19 108.9 . . ?
C23 C19 H19 108.9 . . ?
C20 C19 H19 108.9 . . ?
C21 C20 C19 102.9(4) . . ?
C21 C20 H20A 111.2 . . ?
C19 C20 H20A 111.2 . . ?
C21 C20 H20B 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C22 C21 C20 107.6(4) . . ?
C22 C21 H21A 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 109.0(4) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N6 C23 C19 112.5(2) . . ?
N6 C23 C22 111.9(3) . . ?
C19 C23 C22 99.0(3) . . ?
N6 C23 H23 111.0 . . ?
C19 C23 H23 111.0 . . ?
C22 C23 H23 111.0 . . ?
N5 C19X C23X 112.7(2) . . ?
N5 C19X C20X 116.9(8) . . ?
C23X C19X C20X 98.7(5) . . ?
N5 C19X H19X 109.3 . . ?
C23X C19X H19X 109.3 . . ?
C20X C19X H19X 109.3 . . ?
C21X C20X C19X 108.7(7) . . ?
C21X C20X H20C 109.9 . . ?
C19X C20X H20C 109.9 . . ?
C21X C20X H20D 109.9 . . ?
C19X C20X H20D 109.9 . . ?
H20C C20X H20D 108.3 . . ?
C22X C21X C20X 111.6(8) . . ?
C22X C21X H21C 109.3 . . ?
C20X C21X H21C 109.3 . . ?
C22X C21X H21D 109.3 . . ?
C20X C21X H21D 109.3 . . ?
H21C C21X H21D 108.0 . . ?
C21X C22X C23X 95.7(6) . . ?
C21X C22X H22C 112.6 . . ?
C23X C22X H22C 112.6 . . ?
C21X C22X H22D 112.6 . . ?
C23X C22X H22D 112.6 . . ?
H22C C22X H22D 110.1 . . ?
N6 C23X C19X 112.5(2) . . ?
N6 C23X C22X 111.5(4) . . ?
C19X C23X C22X 114.6(5) . . ?
N6 C23X H23X 105.8 . . ?
C19X C23X H23X 105.8 . . ?
C22X C23X H23X 105.8 . . ?
N6 C24 C25 110.9(3) . . ?
N6 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
N7 C25 C26 122.1(4) . . ?
N7 C25 C24 116.7(3) . . ?
C26 C25 C24 121.2(3) . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 117.9(4) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
N7 C29 C28 122.7(3) . . ?
N7 C29 C30 115.8(3) . . ?
C28 C29 C30 121.5(3) . . ?
N8X C30 C29 110.1(3) . . ?
N8 C30 C29 110.1(3) . . ?
N8 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N8 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C30 N8 C31 115.2(3) . . ?
C30 N8 H8C 108.5 . . ?
C31 N8 H8C 108.5 . . ?
C30 N8 H8D 108.5 . . ?
C31 N8 H8D 108.5 . . ?
H8C N8 H8D 107.5 . . ?
N8 C31 C32 117.7(4) . . ?
N8 C31 C35 107.7(3) . . ?
C32 C31 C35 106.2(3) . . ?
N8 C31 H31 108.3 . . ?
C32 C31 H31 108.3 . . ?
C35 C31 H31 108.3 . . ?
C33 C32 C31 102.4(4) . . ?
C33 C32 H32A 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C32 C33 C34 105.0(4) . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C33 C34 C35 102.9(4) . . ?
C33 C34 H34A 111.2 . . ?
C35 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
C35 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
N9 C35 C34 111.9(4) . . ?
N9 C35 C31 107.9(3) . . ?
C34 C35 C31 105.9(3) . . ?
N9 C35 H35 110.3 . . ?
C34 C35 H35 110.3 . . ?
C31 C35 H35 110.3 . . ?
C30 N8X C31X 114.6(3) . . ?
C30 N8X H8XA 108.6 . . ?
C31X N8X H8XA 108.6 . . ?
C30 N8X H8XB 108.6 . . ?
C31X N8X H8XB 108.6 . . ?
H8XA N8X H8XB 107.6 . . ?
N8X C31X C32X 108.7(4) . . ?
N8X C31X C35X 107.9(3) . . ?
C32X C31X C35X 103.1(4) . . ?
N8X C31X H31X 112.2 . . ?
C32X C31X H31X 112.2 . . ?
C35X C31X H31X 112.2 . . ?
C33X C32X C31X 102.0(5) . . ?
C33X C32X H32C 111.4 . . ?
C31X C32X H32C 111.4 . . ?
C33X C32X H32D 111.4 . . ?
C31X C32X H32D 111.4 . . ?
H32C C32X H32D 109.2 . . ?
C32X C33X C34X 101.2(7) . . ?
C32X C33X H33C 111.5 . . ?
C34X C33X H33C 111.5 . . ?
C32X C33X H33D 111.5 . . ?
C34X C33X H33D 111.5 . . ?
H33C C33X H33D 109.4 . . ?
C33X C34X C35X 104.6(5) . . ?
C33X C34X H34C 110.8 . . ?
C35X C34X H34C 110.8 . . ?
C33X C34X H34D 110.8 . . ?
C35X C34X H34D 110.8 . . ?
H34C C34X H34D 108.9 . . ?
N9 C35X C34X 113.2(7) . . ?
N9 C35X C31X 116.2(3) . . ?
C34X C35X C31X 105.5(4) . . ?
N9 C35X H35X 107.2 . . ?
C34X C35X H35X 107.2 . . ?
C31X C35X H35X 107.2 . . ?
N9 C36 C37 111.4(2) . . ?
N9 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
N9 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N10 C37 C38 123.0(2) . . ?
N10 C37 C36 116.2(2) . . ?
C38 C37 C36 120.8(2) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 119.2(3) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
N10 C41 C40 122.9(3) . . ?
N10 C41 C42 114.7(2) . . ?
C40 C41 C42 122.3(3) . . ?
N11 C42 C41 110.0(2) . . ?
N11 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
N11 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N11 C43 C47 111.5(2) . . ?
N11 C43 C44 112.5(2) . . ?
C47 C43 C44 105.0(3) . . ?
N11 C43 H43 109.3 . . ?
C47 C43 H43 109.3 . . ?
C44 C43 H43 109.3 . . ?
C45 C44 C43 106.5(3) . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 C46 105.1(3) . . ?
C44 C45 H45A 110.7 . . ?
C46 C45 H45A 110.7 . . ?
C44 C45 H45B 110.7 . . ?
C46 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C45 C46 C47 101.9(3) . . ?
C45 C46 H46A 111.4 . . ?
C47 C46 H46A 111.4 . . ?
C45 C46 H46B 111.4 . . ?
C47 C46 H46B 111.4 . . ?
H46A C46 H46B 109.3 . . ?
N12 C47 C43 112.4(3) . . ?
N12 C47 C46 113.3(3) . . ?
C43 C47 C46 103.1(3) . . ?
N12 C47 H47 109.3 . . ?
C43 C47 H47 109.3 . . ?
C46 C47 H47 109.3 . . ?
N12 C48 C1 109.9(2) . . ?
N12 C48 H48A 109.7 . . ?
C1 C48 H48A 109.7 . . ?
N12 C48 H48B 109.7 . . ?
C1 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
H1W O1W H2W 108.1 . . ?
H3W O2W H4W 107.7 . . ?
H3W O2X H4W 107.8 . . ?
O11W O12W O10W 98.9(10) . . ?
O15W O16W O17W 109.6(15) . . ?
O16W O17W O18W 108.1(10) . . ?
O19W O18W O17W 117.6(19) . . ?
O18W O19W O21W 126(2) . . ?
O18W O19W O20W 127.0(18) . . ?
O21W O19W O20W 21.7(8) . . ?
O21W O20W O19W 50(2) . . ?
O20W O21W O19W 109(3) . . ?

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
C5 N1 C1 C2 -0.2(4) . . . . ?
C5 N1 C1 C48 178.6(3) . . . . ?
N1 C1 C2 C3 1.2(4) . . . . ?
C48 C1 C2 C3 -177.5(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C1 N1 C5 C4 -0.7(4) . . . . ?
C1 N1 C5 C6 178.9(3) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C7 N2 C6 C5 172.1(2) . . . . ?
N1 C5 C6 N2 -44.7(3) . . . . ?
C4 C5 C6 N2 134.9(3) . . . . ?
C6 N2 C7 C8 61.6(4) . . . . ?
C6 N2 C7 C11 178.8(2) . . . . ?
N2 C7 C8 C9 96.9(3) . . . . ?
C11 C7 C8 C9 -21.2(4) . . . . ?
C7 C8 C9 C10 35.6(4) . . . . ?
C8 C9 C10 C11 -35.6(4) . . . . ?
C12 N3 C11 C10 80.7(3) . . . . ?
C12 N3 C11 C7 -159.7(2) . . . . ?
C9 C10 C11 N3 143.7(3) . . . . ?
C9 C10 C11 C7 21.8(3) . . . . ?
N2 C7 C11 N3 113.7(2) . . . . ?
C8 C7 C11 N3 -123.7(3) . . . . ?
N2 C7 C11 C10 -123.1(2) . . . . ?
C8 C7 C11 C10 -0.6(3) . . . . ?
C11 N3 C12 C13 174.7(2) . . . . ?
C17 N4 C13 C14 0.9(4) . . . . ?
C17 N4 C13 C12 -178.2(2) . . . . ?
N3 C12 C13 N4 27.5(3) . . . . ?
N3 C12 C13 C14 -151.6(3) . . . . ?
N4 C13 C14 C15 1.7(5) . . . . ?
C12 C13 C14 C15 -179.2(3) . . . . ?
C13 C14 C15 C16 -2.3(5) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C13 N4 C17 C16 -2.9(4) . . . . ?
C13 N4 C17 C18 172.8(2) . . . . ?
C15 C16 C17 N4 2.2(5) . . . . ?
C15 C16 C17 C18 -173.3(3) . . . . ?
C19X N5 C18 C17 -169.2(2) . . . . ?
C19 N5 C18 C17 -169.2(2) . . . . ?
N4 C17 C18 N5 27.2(4) . . . . ?
C16 C17 C18 N5 -157.0(3) . . . . ?
C18 N5 C19 C23 179.6(2) . . . . ?
C18 N5 C19 C20 -60.9(5) . . . . ?
N5 C19 C20 C21 -157.6(5) . . . . ?
C23 C19 C20 C21 -34.7(7) . . . . ?
C19 C20 C21 C22 15.9(8) . . . . ?
C20 C21 C22 C23 7.4(7) . . . . ?
C24 N6 C23 C19 -179.9(3) . . . . ?
C24 N6 C23 C22 -69.5(4) . . . . ?
N5 C19 C23 N6 -82.7(3) . . . . ?
C20 C19 C23 N6 156.0(5) . . . . ?
N5 C19 C23 C22 159.0(3) . . . . ?
C20 C19 C23 C22 37.6(5) . . . . ?
C21 C22 C23 N6 -146.4(4) . . . . ?
C21 C22 C23 C19 -27.6(5) . . . . ?
C18 N5 C19X C23X 179.6(2) . . . . ?
C18 N5 C19X C20X -67.1(8) . . . . ?
N5 C19X C20X C21X -125.5(12) . . . . ?
C23X C19X C20X C21X -4.5(16) . . . . ?
C19X C20X C21X C22X -17(2) . . . . ?
C20X C21X C22X C23X 28.4(15) . . . . ?
C24 N6 C23X C19X -179.9(3) . . . . ?
C24 N6 C23X C22X -49.6(7) . . . . ?
N5 C19X C23X N6 -82.7(3) . . . . ?
C20X C19X C23X N6 153.2(9) . . . . ?
N5 C19X C23X C22X 148.5(6) . . . . ?
C20X C19X C23X C22X 24.5(11) . . . . ?
C21X C22X C23X N6 -162.7(7) . . . . ?
C21X C22X C23X C19X -33.4(10) . . . . ?
C23 N6 C24 C25 -173.6(3) . . . . ?
C23X N6 C24 C25 -173.6(3) . . . . ?
C29 N7 C25 C26 -0.7(5) . . . . ?
C29 N7 C25 C24 177.9(3) . . . . ?
N6 C24 C25 N7 -3.6(4) . . . . ?
N6 C24 C25 C26 175.1(3) . . . . ?
N7 C25 C26 C27 0.8(5) . . . . ?
C24 C25 C26 C27 -177.7(3) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C25 N7 C29 C28 0.2(5) . . . . ?
C25 N7 C29 C30 -178.2(3) . . . . ?
C27 C28 C29 N7 0.2(5) . . . . ?
C27 C28 C29 C30 178.6(3) . . . . ?
N7 C29 C30 N8X -28.4(4) . . . . ?
C28 C29 C30 N8X 153.2(3) . . . . ?
N7 C29 C30 N8 -28.4(4) . . . . ?
C28 C29 C30 N8 153.2(3) . . . . ?
C29 C30 N8 C31 166.5(3) . . . . ?
C30 N8 C31 C32 51.6(5) . . . . ?
C30 N8 C31 C35 171.4(3) . . . . ?
N8 C31 C32 C33 94.1(5) . . . . ?
C35 C31 C32 C33 -26.5(5) . . . . ?
C31 C32 C33 C34 41.3(7) . . . . ?
C32 C33 C34 C35 -40.0(8) . . . . ?
C36 N9 C35 C34 84.7(4) . . . . ?
C36 N9 C35 C31 -159.2(2) . . . . ?
C33 C34 C35 N9 139.6(5) . . . . ?
C33 C34 C35 C31 22.2(8) . . . . ?
N8 C31 C35 N9 115.6(3) . . . . ?
C32 C31 C35 N9 -117.6(4) . . . . ?
N8 C31 C35 C34 -124.4(6) . . . . ?
C32 C31 C35 C34 2.5(6) . . . . ?
C29 C30 N8X C31X 176.5(4) . . . . ?
C30 N8X C31X C32X 68.1(5) . . . . ?
C30 N8X C31X C35X 179.3(3) . . . . ?
N8X C31X C32X C33X 153.6(5) . . . . ?
C35X C31X C32X C33X 39.3(6) . . . . ?
C31X C32X C33X C34X -48.9(9) . . . . ?
C32X C33X C34X C35X 39.6(12) . . . . ?
C36 N9 C35X C34X 75.5(6) . . . . ?
C36 N9 C35X C31X -162.3(2) . . . . ?
C33X C34X C35X N9 112.9(9) . . . . ?
C33X C34X C35X C31X -15.1(13) . . . . ?
N8X C31X C35X N9 104.3(4) . . . . ?
C32X C31X C35X N9 -140.8(4) . . . . ?
N8X C31X C35X C34X -129.4(8) . . . . ?
C32X C31X C35X C34X -14.6(9) . . . . ?
C35 N9 C36 C37 176.0(2) . . . . ?
C35X N9 C36 C37 176.0(2) . . . . ?
C41 N10 C37 C38 0.7(4) . . . . ?
C41 N10 C37 C36 -178.1(2) . . . . ?
N9 C36 C37 N10 17.1(3) . . . . ?
N9 C36 C37 C38 -161.8(2) . . . . ?
N10 C37 C38 C39 1.2(4) . . . . ?
C36 C37 C38 C39 180.0(3) . . . . ?
C37 C38 C39 C40 -1.9(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C37 N10 C41 C40 -2.0(4) . . . . ?
C37 N10 C41 C42 175.2(3) . . . . ?
C39 C40 C41 N10 1.3(5) . . . . ?
C39 C40 C41 C42 -175.7(3) . . . . ?
C43 N11 C42 C41 -173.8(2) . . . . ?
N10 C41 C42 N11 39.1(4) . . . . ?
C40 C41 C42 N11 -143.7(3) . . . . ?
C42 N11 C43 C47 177.2(2) . . . . ?
C42 N11 C43 C44 -65.2(4) . . . . ?
N11 C43 C44 C45 -125.2(3) . . . . ?
C47 C43 C44 C45 -3.8(4) . . . . ?
C43 C44 C45 C46 -22.5(4) . . . . ?
C44 C45 C46 C47 40.0(4) . . . . ?
C48 N12 C47 C43 -178.9(2) . . . . ?
C48 N12 C47 C46 -62.4(4) . . . . ?
N11 C43 C47 N12 -87.3(3) . . . . ?
C44 C43 C47 N12 150.6(3) . . . . ?
N11 C43 C47 C46 150.3(3) . . . . ?
C44 C43 C47 C46 28.3(3) . . . . ?
C45 C46 C47 N12 -163.6(3) . . . . ?
C45 C46 C47 C43 -41.9(4) . . . . ?
C47 N12 C48 C1 -179.8(2) . . . . ?
N1 C1 C48 N12 13.3(4) . . . . ?
C2 C1 C48 N12 -167.9(3) . . . . ?
O15W O16W O17W O18W 162.7(15) . . . . ?
O16W O17W O18W O19W -17(2) . . . . ?
O17W O18W O19W O21W -17(3) . . . . ?
O17W O18W O19W O20W 11(3) . . . . ?
O18W O19W O20W O21W -97(3) . . . . ?
O18W O19W O21W O20W 100(3) . . . . ?

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
N2 H2A Cl1 0.91 2.37 3.150(2) 143.2 .
N2 H2B O2W 0.91 1.83 2.709(4) 162.4 .
N2 H2B O2X 0.91 2.10 3.003(11) 169.1 .
N3 H3A Cl1 0.91 2.20 3.003(2) 146.7 .
N3 H3B Cl2 0.91 2.39 3.287(2) 166.6 .
N5 H5A Cl5 0.91 2.25 3.139(3) 165.4 .
N5 H5B Cl2 0.91 2.74 3.445(2) 134.9 .
N5 H5B Cl3 0.91 2.49 3.177(2) 132.3 .
N6 H6A O5W 0.91 1.95 2.854(6) 175.9 .
N6 H6B Cl2 0.91 2.46 3.210(3) 140.1 .
N8 H8C Cl3 0.91 2.32 3.109(3) 145.2 .
N8 H8D Cl7 0.91 2.18 3.082(8) 174.5 .
N8X H8XA Cl3 0.91 2.25 3.109(3) 157.1 .
N8X H8XB O7W 0.91 1.94 2.846(12) 173.3 .
N6 H6B Cl3 0.91 2.58 3.205(3) 126.4 .
N9 H9A Cl3 0.91 2.24 3.032(2) 145.4 .
N9 H9B Cl4 0.91 2.41 3.312(2) 170.3 .
N11 H11A Cl8 0.91 2.13 3.016(5) 164.2 .
N11 H11A O8W 0.91 1.80 2.695(16) 165.4 .
N11 H11A O8X 0.91 2.55 3.45(2) 170.8 .
N11 H11B Cl1 0.91 2.55 3.208(3) 130.1 .
N11 H11B Cl4 0.91 2.66 3.383(3) 137.3 .
N12 H12A Cl9 0.91 2.26 3.166(6) 174.1 .
N12 H12A O9W 0.91 2.19 3.063(8) 161.4 .
N12 H12A O9X 0.91 1.93 2.79(3) 157.2 .
N12 H12A O9Y 0.91 1.82 2.73(2) 179.0 .
N12 H12B Cl1 0.91 2.54 3.208(2) 130.9 .
N12 H12B Cl4 0.91 2.53 3.241(3) 135.2 .
C3 H3 Cl4 0.95 2.74 3.658(3) 161.5 2_666
C8 H8B O4W 0.99 2.58 3.499(6) 155.1 .
C10 H10B Cl2 0.99 2.79 3.626(3) 142.1 .
C11 H11 Cl9 1.00 2.90 3.847(6) 157.4 .
C12 H12D Cl2 0.99 2.86 3.764(3) 152.8 2_565
C16 H16 O19W 0.95 2.49 3.395(16) 158.5 1_455
C18 H18A Cl5 0.99 2.69 3.635(3) 159.9 2_575
C19 H19 Cl10 1.00 2.78 3.627(4) 143.3 1_565
C19X H19X Cl10 1.00 2.77 3.627(4) 144.4 1_565
C20 H20A Cl5 0.99 2.86 3.639(11) 136.6 .
C24 H24B O17W 0.99 2.55 3.332(11) 135.9 2_675
C28 H28 O3X 0.95 2.65 3.326(12) 128.4 1_655
C28 H28 O4X 0.95 2.56 3.282(13) 133.5 .
C30 H30B Cl6 0.99 2.94 3.705(4) 134.8 .
C32 H32B Cl6 0.99 2.66 3.593(5) 157.7 .
C34 H34A Cl4 0.99 2.88 3.683(6) 138.5 2_676
C34 H34B Cl4 0.99 2.81 3.659(12) 144.8 .
C36 H36A Cl10 0.99 2.88 3.804(3) 155.4 1_565
C36 H36B Cl4 0.99 2.80 3.726(3) 156.7 2_676
C42 H42A Cl7 0.99 2.88 3.735(7) 145.6 1_455
C42 H42A Cl8 0.99 2.81 3.674(5) 146.7 2_576
C43 H43 O3X 1.00 2.55 3.271(12) 129.1 .
C44 H44A Cl8 0.99 2.93 3.600(5) 125.7 .
C44 H44A Cl8 0.99 2.82 3.794(5) 169.7 2_576
C44 H44B O3X 0.99 2.37 3.162(15) 136.8 .
C46 H46A O9X 0.99 2.47 3.25(4) 136.0 .
C46 H46B O12W 0.99 2.45 3.337(18) 149.6 2_676
O1W H1W O10W 0.84 1.80 2.582(7) 154.0 .
O1W H2W Cl4 0.84 2.31 3.131(3) 165.9 2_676
O2W H3W Cl5 0.84 2.39 3.147(3) 149.5 2_565
O2W H4W Cl9 0.84 2.92 3.621(6) 141.4 .

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_3_l16hc
_database_code_depnum_ccdc_archive 'CCDC 2098691'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
##########################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H76 N12, 8(Cl), 3(C H4 O), H2 O'
_chemical_formula_sum            'C51 H90 Cl8 N12 O4'
_chemical_formula_weight         1218.94

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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.815(3)
_cell_length_b                   14.444(3)
_cell_length_c                   16.933(5)
_cell_angle_alpha                92.83(2)
_cell_angle_beta                 101.95(2)
_cell_angle_gamma                90.36(2)
_cell_volume                     3062.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10150
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      34.88

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.420
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Kuma KM4-CCD, Sapphire2, large Be window'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_number            25924
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.824
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11983
_reflns_number_gt                8839
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11983
_refine_ls_number_parameters     685
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Cl1 Cl 0.24700(5) 0.39700(5) 0.20963(4) 0.01962(17) Uani 1 1 d . . . . .
Cl2 Cl 0.60044(6) 0.59624(5) 0.35283(5) 0.02332(18) Uani 1 1 d . . . . .
Cl3 Cl 0.30642(5) 0.15821(5) 0.23624(4) 0.01932(17) Uani 1 1 d . . . . .
Cl4 Cl 0.35999(6) 0.14646(5) 0.49367(5) 0.02519(19) Uani 1 1 d . . . . .
Cl5 Cl 0.06867(6) -0.02496(5) 0.11928(5) 0.02233(18) Uani 1 1 d . . . . .
Cl6 Cl 0.53608(5) 0.16602(5) 0.07773(5) 0.02155(18) Uani 1 1 d . . . . .
Cl7 Cl 0.14963(5) 0.44264(5) -0.00561(4) 0.01845(17) Uani 1 1 d . . . . .
Cl8 Cl 0.18797(6) 0.61054(6) 0.40365(5) 0.0287(2) Uani 1 1 d . . . . .
N1 N 0.44257(18) 0.52213(17) 0.13666(15) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.49142(18) 0.41841(17) 0.26496(15) 0.0180(5) Uani 1 1 d . . . . .
H2A H 0.4222 0.4286 0.2414 0.022 Uiso 1 1 calc R U . . .
H2B H 0.5177 0.4713 0.2939 0.022 Uiso 1 1 calc R U . . .
N3 N 0.33047(18) 0.32413(17) 0.38234(14) 0.0164(5) Uani 1 1 d . . . . .
H3A H 0.2970 0.3206 0.3293 0.020 Uiso 1 1 calc R U . . .
H3B H 0.3421 0.2652 0.3984 0.020 Uiso 1 1 calc R U . . .
N4 N 0.13056(18) 0.25412(17) 0.36185(15) 0.0169(5) Uani 1 1 d . . . . .
N5 N 0.10457(18) 0.07658(17) 0.28413(15) 0.0171(5) Uani 1 1 d . . . . .
H5A H 0.0904 0.0374 0.2393 0.020 Uiso 1 1 calc R U . . .
H5B H 0.1616 0.1128 0.2805 0.020 Uiso 1 1 calc R U . . .
N6 N 0.33004(18) -0.00397(17) 0.35847(15) 0.0199(6) Uani 1 1 d . . . . .
H6A H 0.3299 0.0277 0.3133 0.024 Uiso 1 1 calc R U . . .
H6B H 0.3387 0.0384 0.4010 0.024 Uiso 1 1 calc R U . . .
N7 N 0.39134(18) -0.06970(17) 0.22476(15) 0.0189(5) Uani 1 1 d . . . . .
N8 N 0.34252(18) 0.04206(16) 0.08596(14) 0.0146(5) Uani 1 1 d . . . . .
H8A H 0.3286 0.0609 0.1348 0.017 Uiso 1 1 calc R U . . .
H8B H 0.4077 0.0655 0.0832 0.017 Uiso 1 1 calc R U . . .
N9 N 0.17060(17) 0.22568(17) 0.06356(15) 0.0162(5) Uani 1 1 d . . . . .
H9A H 0.1826 0.2084 0.1156 0.019 Uiso 1 1 calc R U . . .
H9B H 0.1743 0.2887 0.0650 0.019 Uiso 1 1 calc R U . . .
N10 N 0.00484(18) 0.31676(16) 0.10848(15) 0.0165(5) Uani 1 1 d . . . . .
N11 N 0.03215(17) 0.49929(16) 0.14502(14) 0.0151(5) Uani 1 1 d . . . . .
H11A H -0.0142 0.5149 0.0994 0.018 Uiso 1 1 calc R U . . .
H11B H 0.0825 0.4624 0.1297 0.018 Uiso 1 1 calc R U . . .
N12 N 0.25729(18) 0.59744(16) 0.13953(15) 0.0173(5) Uani 1 1 d . . . . .
H12A H 0.2967 0.6110 0.1900 0.021 Uiso 1 1 calc R U . . .
H12B H 0.2519 0.5346 0.1322 0.021 Uiso 1 1 calc R U . . .
C1 C 0.4230(2) 0.5920(2) 0.08772(17) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.4964(2) 0.6239(2) 0.04398(19) 0.0217(7) Uani 1 1 d . . . . .
H2 H 0.4791 0.6729 0.0084 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5943(2) 0.5821(2) 0.05419(19) 0.0219(7) Uani 1 1 d . . . . .
H3 H 0.6460 0.6020 0.0255 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6170(2) 0.5106(2) 0.10675(19) 0.0212(7) Uani 1 1 d . . . . .
H4 H 0.6848 0.4821 0.1156 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5386(2) 0.4818(2) 0.14599(18) 0.0197(7) Uani 1 1 d . . . . .
C6 C 0.5527(2) 0.4005(2) 0.19977(19) 0.0222(7) Uani 1 1 d . . . . .
H6C H 0.5260 0.3428 0.1677 0.027 Uiso 1 1 calc R U . . .
H6D H 0.6293 0.3930 0.2239 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4941(2) 0.3420(2) 0.32233(18) 0.0166(6) Uani 1 1 d . . . . .
H7 H 0.4562 0.2860 0.2925 0.020 Uiso 1 1 calc R U . . .
C8 C 0.6066(2) 0.3160(2) 0.3638(2) 0.0243(7) Uani 1 1 d . . . . .
H8C H 0.6356 0.2672 0.3317 0.029 Uiso 1 1 calc R U . . .
H8D H 0.6555 0.3706 0.3730 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5899(3) 0.2803(2) 0.4436(2) 0.0283(8) Uani 1 1 d . . . . .
H9C H 0.6581 0.2785 0.4836 0.034 Uiso 1 1 calc R U . . .
H9D H 0.5563 0.2177 0.4358 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5150(2) 0.3525(2) 0.46973(19) 0.0275(8) Uani 1 1 d . . . . .
H10A H 0.5553 0.4089 0.4947 0.033 Uiso 1 1 calc R U . . .
H10B H 0.4763 0.3271 0.5090 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4371(2) 0.3742(2) 0.39087(18) 0.0186(6) Uani 1 1 d . . . . .
H11 H 0.4256 0.4426 0.3894 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2592(2) 0.3712(2) 0.43094(19) 0.0210(7) Uani 1 1 d . . . . .
H12C H 0.2484 0.4360 0.4148 0.025 Uiso 1 1 calc R U . . .
H12D H 0.2943 0.3729 0.4889 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1529(2) 0.3225(2) 0.41936(18) 0.0187(6) Uani 1 1 d . . . . .
C14 C 0.0815(3) 0.3495(2) 0.4681(2) 0.0293(8) Uani 1 1 d . . . . .
H14 H 0.0999 0.3986 0.5082 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0156(3) 0.3040(2) 0.4575(2) 0.0308(8) Uani 1 1 d . . . . .
H15 H -0.0648 0.3210 0.4905 0.037 Uiso 1 1 calc R U . . .
C16 C -0.0403(3) 0.2335(2) 0.3982(2) 0.0262(7) Uani 1 1 d . . . . .
H16 H -0.1067 0.2009 0.3897 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0334(2) 0.2113(2) 0.35163(18) 0.0186(6) Uani 1 1 d . . . . .
C18 C 0.0107(2) 0.1374(2) 0.28333(19) 0.0203(7) Uani 1 1 d . . . . .
H18A H -0.0516 0.0992 0.2887 0.024 Uiso 1 1 calc R U . . .
H18B H -0.0071 0.1674 0.2310 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1348(2) 0.0204(2) 0.35627(18) 0.0181(6) Uani 1 1 d . . . . .
H19 H 0.1598 0.0630 0.4050 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0440(3) -0.0408(2) 0.3711(2) 0.0273(8) Uani 1 1 d . . . . .
H20A H 0.0045 -0.0714 0.3199 0.033 Uiso 1 1 calc R U . . .
H20B H -0.0064 -0.0042 0.3965 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1012(3) -0.1128(3) 0.4286(2) 0.0376(9) Uani 1 1 d . . . . .
H21A H 0.0974 -0.0951 0.4851 0.045 Uiso 1 1 calc R U . . .
H21B H 0.0673 -0.1748 0.4142 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2182(3) -0.1142(2) 0.4191(2) 0.0289(8) Uani 1 1 d . . . . .
H22A H 0.2390 -0.1779 0.4053 0.035 Uiso 1 1 calc R U . . .
H22B H 0.2665 -0.0909 0.4697 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2229(2) -0.0500(2) 0.34973(19) 0.0211(7) Uani 1 1 d . . . . .
H23 H 0.2043 -0.0862 0.2967 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4248(3) -0.0657(2) 0.37106(19) 0.0278(8) Uani 1 1 d . . . . .
H24A H 0.4125 -0.1166 0.4053 0.033 Uiso 1 1 calc R U . . .
H24B H 0.4884 -0.0297 0.3999 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4457(2) -0.1066(2) 0.29191(18) 0.0178(6) Uani 1 1 d . . . . .
C26 C 0.5194(2) -0.1768(2) 0.29113(19) 0.0207(7) Uani 1 1 d . . . . .
H26 H 0.5535 -0.2033 0.3399 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5418(2) -0.2072(2) 0.21773(18) 0.0207(7) Uani 1 1 d . . . . .
H27 H 0.5925 -0.2544 0.2152 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4890(2) -0.1673(2) 0.14752(19) 0.0193(6) Uani 1 1 d . . . . .
H28 H 0.5046 -0.1856 0.0966 0.023 Uiso 1 1 calc R U . . .
C29 C 0.4133(2) -0.1004(2) 0.15320(18) 0.0177(6) Uani 1 1 d . . . . .
C30 C 0.3453(2) -0.0621(2) 0.07980(19) 0.0195(7) Uani 1 1 d . . . . .
H30A H 0.2718 -0.0874 0.0726 0.023 Uiso 1 1 calc R U . . .
H30B H 0.3734 -0.0822 0.0316 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2599(2) 0.07967(19) 0.02036(17) 0.0157(6) Uani 1 1 d . . . . .
H31 H 0.1882 0.0558 0.0252 0.019 Uiso 1 1 calc R U . . .
C32 C 0.2779(2) 0.0524(2) -0.06407(18) 0.0198(7) Uani 1 1 d . . . . .
H32A H 0.2485 -0.0104 -0.0824 0.024 Uiso 1 1 calc R U . . .
H32B H 0.3548 0.0542 -0.0655 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2168(2) 0.1270(2) -0.11592(18) 0.0203(7) Uani 1 1 d . . . . .
H33A H 0.2395 0.1302 -0.1682 0.024 Uiso 1 1 calc R U . . .
H33B H 0.1388 0.1154 -0.1263 0.024 Uiso 1 1 calc R U . . .
C34 C 0.2485(2) 0.2150(2) -0.06264(19) 0.0200(7) Uani 1 1 d . . . . .
H34A H 0.1933 0.2627 -0.0757 0.024 Uiso 1 1 calc R U . . .
H34B H 0.3171 0.2403 -0.0710 0.024 Uiso 1 1 calc R U . . .
C35 C 0.2591(2) 0.18775(19) 0.02480(18) 0.0164(6) Uani 1 1 d . . . . .
H35 H 0.3292 0.2116 0.0572 0.020 Uiso 1 1 calc R U . . .
C36 C 0.0596(2) 0.1952(2) 0.02249(19) 0.0194(7) Uani 1 1 d . . . . .
H36A H 0.0546 0.1267 0.0190 0.023 Uiso 1 1 calc R U . . .
H36B H 0.0434 0.2171 -0.0332 0.023 Uiso 1 1 calc R U . . .
C37 C -0.0204(2) 0.2337(2) 0.06883(17) 0.0149(6) Uani 1 1 d . . . . .
C38 C -0.1141(2) 0.1863(2) 0.06949(18) 0.0187(6) Uani 1 1 d . . . . .
H38 H -0.1291 0.1276 0.0413 0.022 Uiso 1 1 calc R U . . .
C39 C -0.1864(2) 0.2257(2) 0.11204(19) 0.0199(7) Uani 1 1 d . . . . .
H39 H -0.2520 0.1951 0.1126 0.024 Uiso 1 1 calc R U . . .
C40 C -0.1598(2) 0.3110(2) 0.15367(18) 0.0192(7) Uani 1 1 d . . . . .
H40 H -0.2069 0.3394 0.1838 0.023 Uiso 1 1 calc R U . . .
C41 C -0.0636(2) 0.3539(2) 0.15052(17) 0.0154(6) Uani 1 1 d . . . . .
C42 C -0.0271(2) 0.4455(2) 0.19517(18) 0.0187(6) Uani 1 1 d . . . . .
H42A H -0.0895 0.4809 0.2051 0.022 Uiso 1 1 calc R U . . .
H42B H 0.0199 0.4346 0.2480 0.022 Uiso 1 1 calc R U . . .
C43 C 0.0854(2) 0.58580(19) 0.18766(18) 0.0162(6) Uani 1 1 d . . . . .
H43 H 0.1350 0.5695 0.2387 0.019 Uiso 1 1 calc R U . . .
C44 C 0.0065(2) 0.6575(2) 0.20733(19) 0.0211(7) Uani 1 1 d . . . . .
H44A H -0.0206 0.6419 0.2558 0.025 Uiso 1 1 calc R U . . .
H44B H -0.0545 0.6631 0.1613 0.025 Uiso 1 1 calc R U . . .
C45 C 0.0753(3) 0.7468(2) 0.2231(2) 0.0247(7) Uani 1 1 d . . . . .
H45A H 0.0300 0.8020 0.2128 0.030 Uiso 1 1 calc R U . . .
H45B H 0.1156 0.7519 0.2798 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1520(2) 0.7393(2) 0.1644(2) 0.0224(7) Uani 1 1 d . . . . .
H46A H 0.2253 0.7581 0.1924 0.027 Uiso 1 1 calc R U . . .
H46B H 0.1288 0.7795 0.1185 0.027 Uiso 1 1 calc R U . . .
C47 C 0.1480(2) 0.6358(2) 0.13424(18) 0.0167(6) Uani 1 1 d . . . . .
H47 H 0.1080 0.6297 0.0768 0.020 Uiso 1 1 calc R U . . .
C48 C 0.3142(2) 0.6340(2) 0.07934(18) 0.0193(7) Uani 1 1 d . . . . .
H48A H 0.3217 0.7023 0.0875 0.023 Uiso 1 1 calc R U . . .
H48B H 0.2721 0.6195 0.0241 0.023 Uiso 1 1 calc R U . . .
O1M O 0.78553(19) 0.5049(2) 0.28400(16) 0.0460(7) Uani 1 1 d . . . . .
H1M H 0.7402 0.5407 0.2976 0.069 Uiso 1 1 calc R U . . .
C1M C 0.8537(3) 0.4748(3) 0.3534(2) 0.0425(10) Uani 1 1 d . . . . .
H1MA H 0.8789 0.4126 0.3420 0.064 Uiso 1 1 calc R U . . .
H1MB H 0.8151 0.4731 0.3975 0.064 Uiso 1 1 calc R U . . .
H1MC H 0.9149 0.5177 0.3690 0.064 Uiso 1 1 calc R U . . .
O2M O 0.1937(2) 0.1219(2) 0.6030(2) 0.0612(9) Uani 1 1 d . . . . .
H2M H 0.2353 0.1301 0.5715 0.092 Uiso 1 1 calc R U . . .
C2M C 0.1793(3) 0.2083(3) 0.6448(3) 0.0537(12) Uani 1 1 d . . . . .
H2MA H 0.1133 0.2368 0.6175 0.081 Uiso 1 1 calc R U . . .
H2MB H 0.2400 0.2500 0.6449 0.081 Uiso 1 1 calc R U . . .
H2MC H 0.1750 0.1970 0.7006 0.081 Uiso 1 1 calc R U . . .
O3M O 0.2169(2) -0.0444(2) 0.6793(2) 0.0640(10) Uani 1 1 d . . . . .
H3M H 0.2124 0.0065 0.6568 0.096 Uiso 1 1 calc R U . . .
C3M C 0.3230(3) -0.0563(3) 0.7214(3) 0.0504(11) Uani 1 1 d . . . . .
H3MA H 0.3251 -0.1072 0.7579 0.076 Uiso 1 1 calc R U . . .
H3MB H 0.3491 0.0010 0.7529 0.076 Uiso 1 1 calc R U . . .
H3MC H 0.3684 -0.0709 0.6826 0.076 Uiso 1 1 calc R U . . .
O1W O 0.35057(17) 0.64992(19) 0.29697(14) 0.0326(6) Uani 1 1 d DG . . . .
H1W H 0.4156 0.6425 0.3164 0.049 Uiso 1 1 d DG U . . .
H2W H 0.3164 0.6410 0.3333 0.049 Uiso 1 1 d DG U . . .


_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 1.329(4) . ?
N1 C5 1.348(4) . ?
N2 C6 1.495(4) . ?
N2 C7 1.501(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C12 1.496(3) . ?
N3 C11 1.518(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C13 1.339(4) . ?
N4 C17 1.361(4) . ?
N5 C19 1.486(4) . ?
N5 C18 1.492(4) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N6 C24 1.497(4) . ?
N6 C23 1.498(4) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N7 C25 1.341(4) . ?
N7 C29 1.354(4) . ?
N8 C31 1.493(3) . ?
N8 C30 1.503(4) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N9 C36 1.501(3) . ?
N9 C35 1.516(3) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N10 C41 1.338(3) . ?
N10 C37 1.349(4) . ?
N11 C42 1.491(3) . ?
N11 C43 1.498(3) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N12 C48 1.485(4) . ?
N12 C47 1.496(3) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
C1 C2 1.401(4) . ?
C1 C48 1.507(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.511(4) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 C8 1.526(4) . ?
C7 C11 1.549(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.524(4) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 C10 1.532(5) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C10 C11 1.540(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C12 C13 1.501(4) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 C14 1.399(4) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.515(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(4) . ?
C19 C23 1.541(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.543(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.541(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.543(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.513(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.392(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.495(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.528(4) . ?
C31 C35 1.559(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.538(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.530(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C36 C37 1.508(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.381(4) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.513(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.525(4) . ?
C43 C47 1.530(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.539(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.553(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O1M C1M 1.401(4) . ?
O1M H1M 0.8400 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O2M C2M 1.435(5) . ?
O2M H2M 0.8400 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
O3M C3M 1.415(5) . ?
O3M H3M 0.8400 . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
O1W H1W 0.8400 . ?
O1W H2W 0.8400 . ?

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 C5 118.2(3) . . ?
C6 N2 C7 115.1(2) . . ?
C6 N2 H2A 108.5 . . ?
C7 N2 H2A 108.5 . . ?
C6 N2 H2B 108.5 . . ?
C7 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
C12 N3 C11 112.7(2) . . ?
C12 N3 H3A 109.0 . . ?
C11 N3 H3A 109.0 . . ?
C12 N3 H3B 109.0 . . ?
C11 N3 H3B 109.0 . . ?
H3A N3 H3B 107.8 . . ?
C13 N4 C17 117.0(3) . . ?
C19 N5 C18 115.4(2) . . ?
C19 N5 H5A 108.4 . . ?
C18 N5 H5A 108.4 . . ?
C19 N5 H5B 108.4 . . ?
C18 N5 H5B 108.4 . . ?
H5A N5 H5B 107.5 . . ?
C24 N6 C23 116.8(2) . . ?
C24 N6 H6A 108.1 . . ?
C23 N6 H6A 108.1 . . ?
C24 N6 H6B 108.1 . . ?
C23 N6 H6B 108.1 . . ?
H6A N6 H6B 107.3 . . ?
C25 N7 C29 117.6(2) . . ?
C31 N8 C30 112.1(2) . . ?
C31 N8 H8A 109.2 . . ?
C30 N8 H8A 109.2 . . ?
C31 N8 H8B 109.2 . . ?
C30 N8 H8B 109.2 . . ?
H8A N8 H8B 107.9 . . ?
C36 N9 C35 115.5(2) . . ?
C36 N9 H9A 108.4 . . ?
C35 N9 H9A 108.4 . . ?
C36 N9 H9B 108.4 . . ?
C35 N9 H9B 108.4 . . ?
H9A N9 H9B 107.5 . . ?
C41 N10 C37 118.4(2) . . ?
C42 N11 C43 113.7(2) . . ?
C42 N11 H11A 108.8 . . ?
C43 N11 H11A 108.8 . . ?
C42 N11 H11B 108.8 . . ?
C43 N11 H11B 108.8 . . ?
H11A N11 H11B 107.7 . . ?
C48 N12 C47 113.5(2) . . ?
C48 N12 H12A 108.9 . . ?
C47 N12 H12A 108.9 . . ?
C48 N12 H12B 108.9 . . ?
C47 N12 H12B 108.9 . . ?
H12A N12 H12B 107.7 . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 C48 115.9(3) . . ?
C2 C1 C48 120.9(3) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 122.5(3) . . ?
N2 C6 C5 108.4(2) . . ?
N2 C6 H6C 110.0 . . ?
C5 C6 H6C 110.0 . . ?
N2 C6 H6D 110.0 . . ?
C5 C6 H6D 110.0 . . ?
H6C C6 H6D 108.4 . . ?
N2 C7 C8 113.6(2) . . ?
N2 C7 C11 109.2(2) . . ?
C8 C7 C11 106.0(2) . . ?
N2 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C11 C7 H7 109.3 . . ?
C9 C8 C7 102.7(2) . . ?
C9 C8 H8C 111.2 . . ?
C7 C8 H8C 111.2 . . ?
C9 C8 H8D 111.2 . . ?
C7 C8 H8D 111.2 . . ?
H8C C8 H8D 109.1 . . ?
C8 C9 C10 102.2(3) . . ?
C8 C9 H9C 111.3 . . ?
C10 C9 H9C 111.3 . . ?
C8 C9 H9D 111.3 . . ?
C10 C9 H9D 111.3 . . ?
H9C C9 H9D 109.2 . . ?
C9 C10 C11 104.5(3) . . ?
C9 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
N3 C11 C10 112.0(2) . . ?
N3 C11 C7 111.1(2) . . ?
C10 C11 C7 105.0(2) . . ?
N3 C11 H11 109.5 . . ?
C10 C11 H11 109.5 . . ?
C7 C11 H11 109.5 . . ?
N3 C12 C13 111.9(2) . . ?
N3 C12 H12C 109.2 . . ?
C13 C12 H12C 109.2 . . ?
N3 C12 H12D 109.2 . . ?
C13 C12 H12D 109.2 . . ?
H12C C12 H12D 107.9 . . ?
N4 C13 C14 122.6(3) . . ?
N4 C13 C12 117.8(3) . . ?
C14 C13 C12 119.7(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N4 C17 C16 123.5(3) . . ?
N4 C17 C18 114.6(3) . . ?
C16 C17 C18 121.8(3) . . ?
N5 C18 C17 111.2(2) . . ?
N5 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N5 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 C20 113.6(2) . . ?
N5 C19 C23 113.6(2) . . ?
C20 C19 C23 102.8(2) . . ?
N5 C19 H19 108.9 . . ?
C20 C19 H19 108.9 . . ?
C23 C19 H19 108.9 . . ?
C19 C20 C21 103.8(3) . . ?
C19 C20 H20A 111.0 . . ?
C21 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
C21 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C22 C21 C20 106.8(3) . . ?
C22 C21 H21A 110.4 . . ?
C20 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 105.2(3) . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
N6 C23 C19 112.1(2) . . ?
N6 C23 C22 112.4(2) . . ?
C19 C23 C22 102.9(2) . . ?
N6 C23 H23 109.7 . . ?
C19 C23 H23 109.7 . . ?
C22 C23 H23 109.7 . . ?
N6 C24 C25 111.9(2) . . ?
N6 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
N6 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N7 C25 C26 123.4(3) . . ?
N7 C25 C24 116.1(3) . . ?
C26 C25 C24 120.5(3) . . ?
C27 C26 C25 118.5(3) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
N7 C29 C28 122.5(3) . . ?
N7 C29 C30 115.5(3) . . ?
C28 C29 C30 121.8(3) . . ?
C29 C30 N8 112.0(2) . . ?
C29 C30 H30A 109.2 . . ?
N8 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
N8 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N8 C31 C32 112.7(2) . . ?
N8 C31 C35 112.3(2) . . ?
C32 C31 C35 105.1(2) . . ?
N8 C31 H31 108.8 . . ?
C32 C31 H31 108.8 . . ?
C35 C31 H31 108.8 . . ?
C31 C32 C33 102.7(2) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 C32 102.1(2) . . ?
C34 C33 H33A 111.4 . . ?
C32 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
C32 C33 H33B 111.4 . . ?
H33A C33 H33B 109.2 . . ?
C33 C34 C35 106.6(2) . . ?
C33 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
N9 C35 C34 112.9(2) . . ?
N9 C35 C31 112.2(2) . . ?
C34 C35 C31 105.0(2) . . ?
N9 C35 H35 108.9 . . ?
C34 C35 H35 108.9 . . ?
C31 C35 H35 108.9 . . ?
N9 C36 C37 110.4(2) . . ?
N9 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
N9 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N10 C37 C38 122.6(3) . . ?
N10 C37 C36 116.1(2) . . ?
C38 C37 C36 121.3(3) . . ?
C37 C38 C39 119.1(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 118.3(3) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N10 C41 C40 122.5(3) . . ?
N10 C41 C42 114.7(2) . . ?
C40 C41 C42 122.8(3) . . ?
N11 C42 C41 108.6(2) . . ?
N11 C42 H42A 110.0 . . ?
C41 C42 H42A 110.0 . . ?
N11 C42 H42B 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.3 . . ?
N11 C43 C44 113.0(2) . . ?
N11 C43 C47 111.1(2) . . ?
C44 C43 C47 104.3(2) . . ?
N11 C43 H43 109.4 . . ?
C44 C43 H43 109.4 . . ?
C47 C43 H43 109.4 . . ?
C43 C44 C45 102.2(2) . . ?
C43 C44 H44A 111.3 . . ?
C45 C44 H44A 111.3 . . ?
C43 C44 H44B 111.3 . . ?
C45 C44 H44B 111.3 . . ?
H44A C44 H44B 109.2 . . ?
C46 C45 C44 105.8(2) . . ?
C46 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
C45 C46 C47 105.7(2) . . ?
C45 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
C45 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
N12 C47 C43 112.0(2) . . ?
N12 C47 C46 111.9(2) . . ?
C43 C47 C46 105.2(2) . . ?
N12 C47 H47 109.2 . . ?
C43 C47 H47 109.2 . . ?
C46 C47 H47 109.2 . . ?
N12 C48 C1 110.6(2) . . ?
N12 C48 H48A 109.5 . . ?
C1 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
C1 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C3M O3M H3M 109.5 . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
H1W O1W H2W 108.1 . . ?

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
C5 N1 C1 C2 1.7(4) . . . . ?
C5 N1 C1 C48 179.7(3) . . . . ?
N1 C1 C2 C3 -1.7(5) . . . . ?
C48 C1 C2 C3 -179.7(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C1 N1 C5 C4 0.1(4) . . . . ?
C1 N1 C5 C6 -177.5(3) . . . . ?
C3 C4 C5 N1 -1.8(5) . . . . ?
C3 C4 C5 C6 175.7(3) . . . . ?
C7 N2 C6 C5 178.0(2) . . . . ?
N1 C5 C6 N2 -33.8(4) . . . . ?
C4 C5 C6 N2 148.6(3) . . . . ?
C6 N2 C7 C8 56.3(3) . . . . ?
C6 N2 C7 C11 174.5(2) . . . . ?
N2 C7 C8 C9 151.8(3) . . . . ?
C11 C7 C8 C9 31.9(3) . . . . ?
C7 C8 C9 C10 -43.9(3) . . . . ?
C8 C9 C10 C11 39.5(3) . . . . ?
C12 N3 C11 C10 79.7(3) . . . . ?
C12 N3 C11 C7 -163.2(2) . . . . ?
C9 C10 C11 N3 101.0(3) . . . . ?
C9 C10 C11 C7 -19.7(3) . . . . ?
N2 C7 C11 N3 108.4(3) . . . . ?
C8 C7 C11 N3 -128.8(3) . . . . ?
N2 C7 C11 C10 -130.3(2) . . . . ?
C8 C7 C11 C10 -7.5(3) . . . . ?
C11 N3 C12 C13 178.0(2) . . . . ?
C17 N4 C13 C14 0.7(4) . . . . ?
C17 N4 C13 C12 -179.4(3) . . . . ?
N3 C12 C13 N4 -8.4(4) . . . . ?
N3 C12 C13 C14 171.5(3) . . . . ?
N4 C13 C14 C15 0.4(5) . . . . ?
C12 C13 C14 C15 -179.5(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C13 N4 C17 C16 -1.6(4) . . . . ?
C13 N4 C17 C18 177.4(2) . . . . ?
C15 C16 C17 N4 1.3(5) . . . . ?
C15 C16 C17 C18 -177.6(3) . . . . ?
C19 N5 C18 C17 64.2(3) . . . . ?
N4 C17 C18 N5 44.6(3) . . . . ?
C16 C17 C18 N5 -136.4(3) . . . . ?
C18 N5 C19 C20 55.9(3) . . . . ?
C18 N5 C19 C23 172.9(2) . . . . ?
N5 C19 C20 C21 162.3(3) . . . . ?
C23 C19 C20 C21 39.2(3) . . . . ?
C19 C20 C21 C22 -20.8(4) . . . . ?
C20 C21 C22 C23 -5.6(4) . . . . ?
C24 N6 C23 C19 167.2(2) . . . . ?
C24 N6 C23 C22 51.8(3) . . . . ?
N5 C19 C23 N6 73.1(3) . . . . ?
C20 C19 C23 N6 -163.8(2) . . . . ?
N5 C19 C23 C22 -165.9(2) . . . . ?
C20 C19 C23 C22 -42.8(3) . . . . ?
C21 C22 C23 N6 150.4(3) . . . . ?
C21 C22 C23 C19 29.5(3) . . . . ?
C23 N6 C24 C25 84.6(3) . . . . ?
C29 N7 C25 C26 -2.8(4) . . . . ?
C29 N7 C25 C24 175.8(3) . . . . ?
N6 C24 C25 N7 11.5(4) . . . . ?
N6 C24 C25 C26 -169.8(3) . . . . ?
N7 C25 C26 C27 3.4(4) . . . . ?
C24 C25 C26 C27 -175.2(3) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C29 -1.9(4) . . . . ?
C25 N7 C29 C28 -0.1(4) . . . . ?
C25 N7 C29 C30 175.9(3) . . . . ?
C27 C28 C29 N7 2.5(4) . . . . ?
C27 C28 C29 C30 -173.3(3) . . . . ?
N7 C29 C30 N8 51.7(3) . . . . ?
C28 C29 C30 N8 -132.2(3) . . . . ?
C31 N8 C30 C29 -169.6(2) . . . . ?
C30 N8 C31 C32 -59.6(3) . . . . ?
C30 N8 C31 C35 -178.2(2) . . . . ?
N8 C31 C32 C33 -158.0(2) . . . . ?
C35 C31 C32 C33 -35.3(3) . . . . ?
C31 C32 C33 C34 43.2(3) . . . . ?
C32 C33 C34 C35 -35.1(3) . . . . ?
C36 N9 C35 C34 59.7(3) . . . . ?
C36 N9 C35 C31 -58.7(3) . . . . ?
C33 C34 C35 N9 -109.2(3) . . . . ?
C33 C34 C35 C31 13.4(3) . . . . ?
N8 C31 C35 N9 -100.3(3) . . . . ?
C32 C31 C35 N9 136.7(2) . . . . ?
N8 C31 C35 C34 136.7(2) . . . . ?
C32 C31 C35 C34 13.8(3) . . . . ?
C35 N9 C36 C37 177.3(2) . . . . ?
C41 N10 C37 C38 0.5(4) . . . . ?
C41 N10 C37 C36 180.0(2) . . . . ?
N9 C36 C37 N10 31.5(4) . . . . ?
N9 C36 C37 C38 -149.1(3) . . . . ?
N10 C37 C38 C39 0.6(4) . . . . ?
C36 C37 C38 C39 -178.8(3) . . . . ?
C37 C38 C39 C40 -1.2(4) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C37 N10 C41 C40 -1.0(4) . . . . ?
C37 N10 C41 C42 178.1(3) . . . . ?
C39 C40 C41 N10 0.4(4) . . . . ?
C39 C40 C41 C42 -178.7(3) . . . . ?
C43 N11 C42 C41 -172.0(2) . . . . ?
N10 C41 C42 N11 36.1(3) . . . . ?
C40 C41 C42 N11 -144.8(3) . . . . ?
C42 N11 C43 C44 -65.2(3) . . . . ?
C42 N11 C43 C47 177.9(2) . . . . ?
N11 C43 C44 C45 -162.0(2) . . . . ?
C47 C43 C44 C45 -41.2(3) . . . . ?
C43 C44 C45 C46 35.1(3) . . . . ?
C44 C45 C46 C47 -15.7(3) . . . . ?
C48 N12 C47 C43 171.1(2) . . . . ?
C48 N12 C47 C46 -71.0(3) . . . . ?
N11 C43 C47 N12 -84.3(3) . . . . ?
C44 C43 C47 N12 153.6(2) . . . . ?
N11 C43 C47 C46 153.9(2) . . . . ?
C44 C43 C47 C46 31.8(3) . . . . ?
C45 C46 C47 N12 -131.6(3) . . . . ?
C45 C46 C47 C43 -9.7(3) . . . . ?
C47 N12 C48 C1 -179.5(2) . . . . ?
N1 C1 C48 N12 9.5(4) . . . . ?
C2 C1 C48 N12 -172.4(3) . . . . ?

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
N2 H2A Cl1 0.91 2.24 3.087(3) 155.3 .
N2 H2B Cl2 0.91 2.18 3.079(3) 171.1 .
N3 H3A Cl1 0.91 2.33 3.135(3) 147.4 .
N3 H3A Cl3 0.91 2.78 3.324(3) 119.6 .
N3 H3B Cl4 0.91 2.39 3.237(3) 154.5 .
N5 H5A Cl5 0.91 2.15 3.035(3) 165.5 .
N5 H5B Cl3 0.91 2.25 3.109(3) 157.9 .
N6 H6A Cl3 0.91 2.33 3.177(3) 154.5 .
N6 H6B Cl4 0.91 2.13 3.040(3) 175.2 .
N8 H8A Cl3 0.91 2.23 3.095(3) 158.3 .
N8 H8B Cl6 0.91 2.21 3.081(2) 160.7 .
N9 H9A Cl3 0.91 2.46 3.275(3) 149.7 .
N9 H9B Cl1 0.91 2.82 3.400(3) 122.5 .
N9 H9B Cl7 0.91 2.57 3.392(3) 151.2 .
N11 H11A Cl7 0.91 2.21 3.106(3) 168.2 2_565
N11 H11B Cl1 0.91 2.48 3.150(2) 131.0 .
N11 H11B Cl7 0.91 2.61 3.293(3) 132.1 .
N12 H12A O1W 0.91 1.86 2.753(4) 167.8 .
N12 H12B Cl1 0.91 2.44 3.195(3) 140.2 .
N12 H12B Cl7 0.91 2.71 3.310(3) 124.6 .
C2 H2 Cl6 0.95 2.79 3.729(3) 168.8 2_665
C3 H3 Cl7 0.95 2.78 3.560(3) 139.4 2_665
C6 H6C Cl6 0.99 2.93 3.861(3) 157.7 .
C6 H6D O1M 0.99 2.57 3.343(4) 134.8 .
C7 H7 Cl3 1.00 2.65 3.612(3) 161.4 .
C10 H10B Cl2 0.99 2.90 3.661(4) 134.8 2_666
C12 H12C Cl8 0.99 2.65 3.609(3) 164.0 .
C12 H12D Cl2 0.99 2.75 3.735(3) 171.7 2_666
C15 H15 Cl8 0.95 2.78 3.718(3) 172.0 2_566
C18 H18A O3M 0.99 2.43 3.394(4) 164.2 2_556
C19 H19 Cl4 1.00 2.91 3.714(3) 137.8 .
C26 H26 Cl4 0.95 2.88 3.655(3) 139.1 2_656
C28 H28 Cl6 0.95 2.92 3.762(3) 148.6 2_655
C30 H30B Cl6 0.99 2.63 3.605(3) 167.6 2_655
C31 H31 Cl5 1.00 2.72 3.605(3) 147.2 .
C35 H35 Cl6 1.00 2.69 3.497(3) 137.7 .
C36 H36A Cl5 0.99 2.82 3.641(3) 140.6 .
C36 H36A Cl5 0.99 2.87 3.500(3) 122.3 2
C39 H39 Cl6 0.95 2.68 3.576(3) 157.0 1_455
C42 H42A O1M 0.99 2.31 3.188(4) 147.7 1_455
C43 H43 Cl8 1.00 2.77 3.620(3) 143.4 .
C46 H46B Cl5 0.99 2.93 3.644(3) 129.6 1_565
O1M H1M Cl2 0.84 2.32 3.123(3) 161.5 .
O2M H2M Cl4 0.84 2.29 3.128(3) 175.1 .
O3M H3M O2M 0.84 1.93 2.772(4) 176.8 .
O1W H1W Cl2 0.84 2.43 3.256(2) 168.7 .
O1W H2W Cl8 0.84 2.27 3.094(2) 165.1 .

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.098

