# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1582901'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H75 Ca4 N3 O27'
_chemical_formula_sum            'C78 H75 Ca4 N3 O27'
_chemical_formula_weight         1646.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   22.3980(12)
_cell_length_b                   30.4685(10)
_cell_length_c                   26.8204(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18303.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5525
_cell_measurement_theta_min      3.8330
_cell_measurement_theta_max      66.8570

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             6880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.666
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            41341
_diffrn_reflns_av_unetI/netI     0.1920
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.842
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_full        66.991
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16258
_reflns_number_gt                6732
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.1255P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16258
_refine_ls_number_parameters     1066
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2932
_refine_ls_wR_factor_gt          0.2368
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.898
_refine_ls_shift/su_max          0.003
_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
CA1 Ca 0.55543(7) 0.28149(4) 0.55637(5) 0.0378(3) Uani 1 1 d . . . . .
CA2 Ca 0.45811(7) 0.74750(4) 0.21927(5) 0.0359(3) Uani 1 1 d . . . . .
CA3 Ca 0.04090(7) 0.76080(4) 0.66233(5) 0.0354(3) Uani 1 1 d . . . . .
CA4 Ca 0.00280(7) 1.24792(4) 0.57792(5) 0.0416(4) Uani 1 1 d . . . . .
O1 O 0.4081(2) 0.31707(14) 0.62111(17) 0.0427(12) Uani 1 1 d . . . . .
O2 O 0.4764(2) 0.32771(15) 0.55999(19) 0.0452(12) Uani 1 1 d . . . . .
O4 O 0.4460(2) 0.70681(14) 0.35364(16) 0.0381(11) Uani 1 1 d . . . . .
O5 O 0.4019(2) 0.70723(15) 0.27857(17) 0.0430(12) Uani 1 1 d . . . . .
O6 O 0.0916(2) 0.31161(14) 0.24793(16) 0.0401(11) Uani 1 1 d . . . . .
O7 O 0.0169(2) 0.29376(13) 0.29925(17) 0.0397(11) Uani 1 1 d . . . . .
O8 O 0.0243(2) 0.72688(13) 0.58721(16) 0.0363(11) Uani 1 1 d . . . . .
O9 O 0.0007(2) 0.72922(14) 0.50723(17) 0.0422(11) Uani 1 1 d . . . . .
O10 O 0.1680(2) 0.56156(13) 0.50478(16) 0.0384(11) Uani 1 1 d . . . . .
O11 O 0.1451(2) 0.44925(13) 0.42018(16) 0.0387(11) Uani 1 1 d . . . . .
O12 O 0.2812(2) 0.45547(15) 0.47515(17) 0.0448(12) Uani 1 1 d . . . . .
O13 O 0.2465(2) 0.56249(14) 0.39121(17) 0.0446(12) Uani 1 1 d . . . . .
O14 O 0.0419(2) 0.79328(13) 0.73933(16) 0.0380(11) Uani 1 1 d . . . . .
O17 O 0.1262(2) 1.17051(16) 0.48063(18) 0.0490(13) Uani 1 1 d . . . . .
O18 O 0.0739(2) 1.20856(14) 0.53561(18) 0.0439(12) Uani 1 1 d . . . . .
O19 O 0.4053(2) 0.77115(15) 0.64636(19) 0.0470(13) Uani 1 1 d . . . . .
O20 O 0.4420(3) 0.81151(17) 0.5842(2) 0.0578(15) Uani 1 1 d . . . . .
O21 O 0.4878(2) 1.21121(14) 0.83815(18) 0.0407(11) Uani 1 1 d . . . . .
O22 O 0.4562(2) 1.17909(17) 0.90673(18) 0.0513(13) Uani 1 1 d . . . . .
O24 O 0.3295(2) 1.05872(15) 0.74537(18) 0.0479(13) Uani 1 1 d . . . . .
O25 O 0.2633(2) 0.95062(15) 0.67088(18) 0.0463(13) Uani 1 1 d . . . . .
O26 O 0.1793(2) 0.97545(14) 0.77803(18) 0.0464(12) Uani 1 1 d . . . . .
O27 O 0.2107(2) 1.08038(14) 0.68230(17) 0.0413(12) Uani 1 1 d . . . . .
O30 O 0.0157(3) 0.81044(17) 0.8161(2) 0.0581(15) Uani 1 1 d . . . . .
C1 C 0.2101(3) 0.50749(19) 0.4485(2) 0.0367(16) Uani 1 1 d . . . . .
C2 C 0.1937(3) 0.47733(18) 0.4044(2) 0.0332(15) Uani 1 1 d . . . . .
H2A H 0.181567 0.494803 0.375893 0.040 Uiso 1 1 calc R U . . .
H2B H 0.227924 0.459729 0.394809 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1245(3) 0.41972(19) 0.3865(2) 0.0358(16) Uani 1 1 d . . . . .
C4 C 0.0771(3) 0.3927(2) 0.4011(2) 0.0379(17) Uani 1 1 d . . . . .
H4 H 0.059794 0.396339 0.432342 0.045 Uiso 1 1 calc R U . . .
C5 C 0.0558(3) 0.3607(2) 0.3691(3) 0.0412(17) Uani 1 1 d . . . . .
H5 H 0.023804 0.343303 0.379114 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0813(3) 0.35393(19) 0.3222(2) 0.0378(16) Uani 1 1 d . . . . .
C7 C 0.1267(4) 0.3818(2) 0.3070(3) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.143219 0.378617 0.275419 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1477(3) 0.4143(2) 0.3384(3) 0.0429(17) Uani 1 1 d . . . . .
H8 H 0.177779 0.432915 0.327389 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0617(4) 0.3175(2) 0.2879(3) 0.0427(18) Uani 1 1 d . . . . .
C10 C 0.2304(3) 0.4786(2) 0.4933(2) 0.0394(16) Uani 1 1 d . . . . .
H10A H 0.240858 0.496716 0.521758 0.047 Uiso 1 1 calc R U . . .
H10B H 0.199025 0.458401 0.503083 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3121(3) 0.42730(19) 0.5053(2) 0.0352(15) Uani 1 1 d . . . . .
C12 C 0.2958(3) 0.4126(2) 0.5517(3) 0.0428(17) Uani 1 1 d . . . . .
H12 H 0.260841 0.422523 0.566551 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3326(3) 0.3822(2) 0.5766(3) 0.0442(18) Uani 1 1 d . . . . .
H13 H 0.321717 0.372132 0.608040 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3855(3) 0.3669(2) 0.5547(2) 0.0412(18) Uani 1 1 d . . . . .
C15 C 0.4017(3) 0.3832(2) 0.5079(3) 0.0443(18) Uani 1 1 d . . . . .
H15 H 0.436913 0.373680 0.493071 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3660(3) 0.4131(2) 0.4836(2) 0.0380(16) Uani 1 1 d . . . . .
H16 H 0.377496 0.424006 0.452641 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4252(4) 0.3348(2) 0.5805(2) 0.0431(18) Uani 1 1 d . . . . .
C18 C 0.1551(3) 0.5350(2) 0.4617(2) 0.0355(15) Uani 1 1 d . . . . .
H18A H 0.144670 0.553698 0.433718 0.043 Uiso 1 1 calc R U . . .
H18B H 0.121547 0.515870 0.468586 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1314(3) 0.59638(19) 0.5126(2) 0.0343(15) Uani 1 1 d . . . . .
C20 C 0.0815(3) 0.6064(2) 0.4831(2) 0.0383(16) Uani 1 1 d . . . . .
H20 H 0.070230 0.587952 0.457127 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0494(3) 0.6438(2) 0.4931(3) 0.0429(17) Uani 1 1 d . . . . .
H21 H 0.018066 0.651217 0.471945 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0616(3) 0.67118(19) 0.5336(2) 0.0351(15) Uani 1 1 d . . . . .
C23 C 0.1095(3) 0.6584(2) 0.5648(3) 0.0442(18) Uani 1 1 d . . . . .
H23 H 0.118086 0.674789 0.593207 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1432(3) 0.6226(2) 0.5540(3) 0.0381(16) Uani 1 1 d . . . . .
H24 H 0.174900 0.615325 0.574790 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0276(3) 0.71076(19) 0.5437(2) 0.0379(16) Uani 1 1 d . . . . .
C26 C 0.2627(3) 0.5366(2) 0.4330(2) 0.0415(17) Uani 1 1 d . . . . .
H26A H 0.273818 0.555598 0.460564 0.050 Uiso 1 1 calc R U . . .
H26B H 0.296791 0.518442 0.424753 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2883(3) 0.5923(2) 0.3755(2) 0.0367(16) Uani 1 1 d . . . . .
C28 C 0.3435(3) 0.5995(2) 0.3983(2) 0.0378(16) Uani 1 1 d . . . . .
H28 H 0.355160 0.582327 0.425238 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3805(3) 0.63206(19) 0.3810(2) 0.0371(16) Uani 1 1 d . . . . .
H29 H 0.416242 0.637237 0.397568 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3667(3) 0.6574(2) 0.3398(2) 0.0366(16) Uani 1 1 d . . . . .
C31 C 0.3109(3) 0.6496(2) 0.3145(2) 0.0372(16) Uani 1 1 d . . . . .
H31 H 0.300337 0.665970 0.286596 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2732(3) 0.6169(2) 0.3327(2) 0.0416(17) Uani 1 1 d . . . . .
H32 H 0.237353 0.611170 0.316408 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4067(3) 0.69295(19) 0.3221(2) 0.0406(17) Uani 1 1 d . . . . .
C34 C 0.2460(3) 1.01485(19) 0.7205(2) 0.0345(15) Uani 1 1 d . . . . .
C35 C 0.2859(4) 0.9745(2) 0.7141(3) 0.0458(19) Uani 1 1 d . . . . .
H35A H 0.327012 0.983347 0.708708 0.055 Uiso 1 1 calc R U . . .
H35B H 0.284212 0.956215 0.743687 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2987(3) 0.9150(2) 0.6605(2) 0.0412(17) Uani 1 1 d . . . . .
C37 C 0.3477(4) 0.9211(3) 0.6278(3) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.357126 0.948658 0.615193 0.069 Uiso 1 1 calc R U . . .
C38 C 0.3806(4) 0.8849(3) 0.6153(3) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.410635 0.888069 0.591636 0.076 Uiso 1 1 calc R U . . .
C39 C 0.3718(3) 0.8447(2) 0.6357(3) 0.0434(17) Uani 1 1 d . . . . .
C40 C 0.3253(4) 0.8397(2) 0.6702(3) 0.060(2) Uani 1 1 d . . . . .
H40 H 0.319394 0.812682 0.685593 0.071 Uiso 1 1 calc R U . . .
C41 C 0.2886(4) 0.8743(3) 0.6816(3) 0.062(2) Uani 1 1 d . . . . .
H41 H 0.256857 0.870287 0.703526 0.074 Uiso 1 1 calc R U . . .
C42 C 0.4071(4) 0.8069(2) 0.6225(2) 0.0432(18) Uani 1 1 d . . . . .
C43 C 0.1819(3) 1.0024(2) 0.7346(3) 0.0444(18) Uani 1 1 d . . . . .
H43A H 0.159083 1.028948 0.740448 0.053 Uiso 1 1 calc R U . . .
H43B H 0.163602 0.986900 0.706967 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1462(3) 0.9369(2) 0.7751(3) 0.0436(17) Uani 1 1 d . . . . .
C45 C 0.1459(3) 0.9099(2) 0.7331(3) 0.0393(16) Uani 1 1 d . . . . .
H45 H 0.167599 0.917716 0.704926 0.047 Uiso 1 1 calc R U . . .
C46 C 0.1130(3) 0.8712(2) 0.7337(3) 0.0443(18) Uani 1 1 d . . . . .
H46 H 0.112414 0.853356 0.705568 0.053 Uiso 1 1 calc R U . . .
C80 C 0.0443(3) 0.8188(2) 0.7770(3) 0.0455(19) Uani 1 1 d . . . . .
C47 C 0.0811(3) 0.8591(2) 0.7757(3) 0.0430(18) Uani 1 1 d . . . . .
C48 C 0.0830(3) 0.8870(2) 0.8174(3) 0.0459(18) Uani 1 1 d . . . . .
H48 H 0.062135 0.879128 0.846046 0.055 Uiso 1 1 calc R U . . .
C49 C 0.1140(3) 0.9248(2) 0.8172(2) 0.0402(17) Uani 1 1 d . . . . .
H49 H 0.113997 0.942785 0.845154 0.048 Uiso 1 1 calc R U . . .
C50 C 0.2718(3) 1.0428(2) 0.7625(2) 0.0397(16) Uani 1 1 d . . . . .
H50A H 0.245460 1.067207 0.769902 0.048 Uiso 1 1 calc R U . . .
H50B H 0.276540 1.025311 0.792518 0.048 Uiso 1 1 calc R U . . .
C51 C 0.3574(4) 1.0893(2) 0.7747(3) 0.0470(19) Uani 1 1 d . . . . .
C52 C 0.3980(4) 1.1163(2) 0.7507(3) 0.056(2) Uani 1 1 d . . . . .
H52 H 0.403505 1.114219 0.716431 0.068 Uiso 1 1 calc R U . . .
C53 C 0.4307(4) 1.1468(3) 0.7789(3) 0.058(2) Uani 1 1 d . . . . .
H53 H 0.457737 1.165187 0.762874 0.070 Uiso 1 1 calc R U . . .
C54 C 0.4236(3) 1.1501(2) 0.8298(3) 0.0434(17) Uani 1 1 d . . . . .
C55 C 0.3835(3) 1.1226(2) 0.8517(3) 0.051(2) Uani 1 1 d . . . . .
H55 H 0.378563 1.124161 0.886109 0.061 Uiso 1 1 calc R U . . .
C56 C 0.3495(4) 1.0922(2) 0.8252(3) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.322110 1.074305 0.841440 0.063 Uiso 1 1 calc R U . . .
C57 C 0.4575(3) 1.1817(2) 0.8600(3) 0.0427(17) Uani 1 1 d . . . . .
C58 C 0.2432(3) 1.0406(2) 0.6719(3) 0.0379(16) Uani 1 1 d . . . . .
H58A H 0.283104 1.047442 0.660218 0.046 Uiso 1 1 calc R U . . .
H58B H 0.222866 1.023685 0.646405 0.046 Uiso 1 1 calc R U . . .
C59 C 0.1898(3) 1.1041(2) 0.6418(2) 0.0388(17) Uani 1 1 d . . . . .
C60 C 0.2079(3) 1.0956(2) 0.5940(2) 0.0397(17) Uani 1 1 d . . . . .
H60 H 0.235283 1.073541 0.586981 0.048 Uiso 1 1 calc R U . . .
C61 C 0.1830(3) 1.1218(2) 0.5556(3) 0.0402(16) Uani 1 1 d . . . . .
H61 H 0.194388 1.116830 0.522744 0.048 Uiso 1 1 calc R U . . .
C62 C 0.1420(3) 1.1549(2) 0.5660(3) 0.0406(17) Uani 1 1 d . . . . .
C63 C 0.1263(3) 1.1624(2) 0.6161(3) 0.0405(17) Uani 1 1 d . . . . .
H63 H 0.099680 1.184777 0.623953 0.049 Uiso 1 1 calc R U . . .
C64 C 0.1499(3) 1.1371(2) 0.6536(3) 0.0430(17) Uani 1 1 d . . . . .
H64 H 0.139105 1.142075 0.686632 0.052 Uiso 1 1 calc R U . . .
C65 C 0.1131(3) 1.17947(19) 0.5247(3) 0.0395(17) Uani 1 1 d . . . . .
C77 C -0.1716(5) 1.3212(3) 0.6009(4) 0.096(4) Uani 1 1 d . U . . .
H77A H -0.209030 1.312288 0.615076 0.144 Uiso 1 1 calc R U . . .
H77B H -0.177521 1.346939 0.580803 0.144 Uiso 1 1 calc R U . . .
H77C H -0.143811 1.327666 0.627113 0.144 Uiso 1 1 calc R U . . .
C76 C -0.1464(6) 1.2835(3) 0.5678(4) 0.085(4) Uani 1 1 d D . . . .
O23 O -0.0954(3) 1.2680(2) 0.5769(2) 0.0661(17) Uani 1 1 d . . . . .
N3 N -0.1804(4) 1.2670(3) 0.5320(4) 0.099(3) Uani 1 1 d D . . . .
C78 C -0.2376(4) 1.2873(4) 0.5163(4) 0.097(4) Uani 1 1 d . . . . .
H78A H -0.267957 1.265145 0.514370 0.146 Uiso 1 1 calc R U . . .
H78B H -0.232632 1.300725 0.484163 0.146 Uiso 1 1 calc R U . . .
H78C H -0.249123 1.309199 0.540147 0.146 Uiso 1 1 calc R U . . .
C79 C -0.1554(5) 1.2321(3) 0.5011(3) 0.077(3) Uani 1 1 d . . . . .
H79A H -0.187111 1.214422 0.487844 0.115 Uiso 1 1 calc R U . . .
H79B H -0.129400 1.214097 0.520914 0.115 Uiso 1 1 calc R U . . .
H79C H -0.133078 1.244816 0.474125 0.115 Uiso 1 1 calc R U . . .
C72 C 0.1768(5) 0.7303(4) 0.7080(4) 0.102(4) Uani 1 1 d D U . . .
C73 C 0.1724(4) 0.7338(4) 0.7653(3) 0.079(3) Uani 1 1 d . . . . .
H73A H 0.131138 0.734874 0.775011 0.118 Uiso 1 1 calc R U . . .
H73B H 0.192256 0.759920 0.776342 0.118 Uiso 1 1 calc R U . . .
H73C H 0.190982 0.708590 0.780230 0.118 Uiso 1 1 calc R U . . .
O16 O 0.1318(3) 0.72892(16) 0.6769(2) 0.0578(15) Uani 1 1 d D . . . .
N2 N 0.2283(4) 0.7295(3) 0.6901(4) 0.093(3) Uani 1 1 d D U . . .
C74 C 0.2824(3) 0.7257(3) 0.7242(3) 0.064(2) Uani 1 1 d D . . . .
H74A H 0.318035 0.731512 0.705489 0.096 Uiso 1 1 calc R U . . .
H74B H 0.284183 0.696629 0.737847 0.096 Uiso 1 1 calc R U . . .
H74C H 0.278927 0.746651 0.750811 0.096 Uiso 1 1 calc R U . . .
C75 C 0.2358(4) 0.7260(4) 0.6333(3) 0.078(3) Uani 1 1 d . . . . .
H75A H 0.272445 0.739798 0.623538 0.117 Uiso 1 1 calc R U . . .
H75B H 0.202876 0.740322 0.617152 0.117 Uiso 1 1 calc R U . . .
H75C H 0.236584 0.695613 0.623822 0.117 Uiso 1 1 calc R U . . .
O3 O 0.6283(2) 0.22995(18) 0.5678(2) 0.0579(15) Uani 1 1 d . . . . .
C68A C 0.6746(7) 0.2097(5) 0.5832(5) 0.037(3) Uani 0.5 1 d D . P A 1
N1A N 0.6946(7) 0.1786(5) 0.5517(5) 0.049(3) Uani 0.5 1 d D . P A 1
C69A C 0.6943(8) 0.2181(8) 0.6359(6) 0.050(5) Uani 0.5 1 d D U P A 1
H69A H 0.689697 0.191781 0.655197 0.075 Uiso 0.5 1 calc R U P A 1
H69B H 0.670201 0.240994 0.650116 0.075 Uiso 0.5 1 calc R U P A 1
H69C H 0.735402 0.226934 0.636095 0.075 Uiso 0.5 1 calc R U P A 1
C70A C 0.7501(15) 0.1563(14) 0.570(2) 0.084(13) Uani 0.5 1 d D . P A 1
H70A H 0.755205 0.128936 0.552869 0.127 Uiso 0.5 1 calc R U P A 1
H70B H 0.746652 0.150920 0.605231 0.127 Uiso 0.5 1 calc R U P A 1
H70C H 0.784007 0.174810 0.563919 0.127 Uiso 0.5 1 calc R U P A 1
C71A C 0.6535(8) 0.1722(11) 0.5087(6) 0.059(6) Uani 0.5 1 d D . P A 1
H71A H 0.675151 0.159664 0.481272 0.088 Uiso 0.5 1 calc R U P A 1
H71B H 0.637103 0.199978 0.498867 0.088 Uiso 0.5 1 calc R U P A 1
H71C H 0.621719 0.152758 0.518203 0.088 Uiso 0.5 1 calc R U P A 1
C68B C 0.6623(10) 0.1973(6) 0.5565(9) 0.059(4) Uani 0.5 1 d . . P A 2
N1B N 0.7068(8) 0.1864(5) 0.5843(7) 0.067(4) Uani 0.5 1 d . . P A 2
C69B C 0.7172(7) 0.2142(9) 0.6299(8) 0.063(6) Uani 0.5 1 d . . P A 2
H69D H 0.759137 0.215392 0.637005 0.094 Uiso 0.5 1 calc R U P A 2
H69E H 0.696444 0.201668 0.657797 0.094 Uiso 0.5 1 calc R U P A 2
H69F H 0.702521 0.243373 0.623943 0.094 Uiso 0.5 1 calc R U P A 2
C70B C 0.7484(15) 0.1482(15) 0.5744(17) 0.069(8) Uani 0.5 1 d . . P A 2
H70D H 0.788294 0.156093 0.583880 0.104 Uiso 0.5 1 calc R U P A 2
H70E H 0.747489 0.140970 0.539607 0.104 Uiso 0.5 1 calc R U P A 2
H70F H 0.735720 0.123219 0.593581 0.104 Uiso 0.5 1 calc R U P A 2
C71B C 0.6728(10) 0.1700(11) 0.5047(9) 0.061(7) Uani 0.5 1 d . U P A 2
H71D H 0.667510 0.139214 0.510931 0.091 Uiso 0.5 1 calc R U P A 2
H71E H 0.712591 0.175185 0.492781 0.091 Uiso 0.5 1 calc R U P A 2
H71F H 0.644509 0.179562 0.480164 0.091 Uiso 0.5 1 calc R U P A 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
CA1 O2 2.264(5) . ?
CA1 O3 2.286(5) . ?
CA1 O17 2.374(5) 4_566 ?
CA1 O9 2.419(5) 8_655 ?
CA1 O4 2.440(5) 5_666 ?
CA1 O18 2.519(5) 4_566 ?
CA1 O8 2.577(5) 8_655 ?
CA1 C65 2.796(7) 4_566 ?
CA1 C25 2.867(7) 8_655 ?
CA1 CA3 3.624(2) 8_655 ?
CA1 CA4 3.894(2) 4_566 ?
CA2 O21 2.328(5) 5_676 ?
CA2 O19 2.355(5) 7_575 ?
CA2 O5 2.371(5) . ?
CA2 O6 2.377(4) 8_665 ?
CA2 O30 2.383(5) 4_566 ?
CA2 O14 2.509(5) 4_566 ?
CA2 O7 2.627(5) 8_665 ?
CA2 C80 2.796(7) 4_566 ?
CA2 C9 2.851(7) 8_665 ?
CA2 CA3 3.6858(19) 4_566 ?
CA2 CA4 3.8932(19) 2_574 ?
CA3 O16 2.290(6) . ?
CA3 O14 2.290(4) . ?
CA3 O8 2.295(5) . ?
CA3 O1 2.338(5) 8_665 ?
CA3 O7 2.345(4) 5_566 ?
CA3 O4 2.383(5) 4_466 ?
CA3 C17 3.237(7) 8_665 ?
CA3 CA1 3.624(2) 8_665 ?
CA3 CA2 3.6858(19) 4_466 ?
CA4 O23 2.283(6) . ?
CA4 O18 2.294(5) . ?
CA4 O20 2.305(5) 8_665 ?
CA4 O22 2.378(5) 6_557 ?
CA4 O9 2.389(5) 5_576 ?
CA4 O21 2.536(5) 6_557 ?
CA4 C57 2.807(7) 6_557 ?
CA4 O19 2.847(5) 8_665 ?
CA4 C42 2.955(8) 8_665 ?
CA4 CA2 3.893(2) 2_575 ?
CA4 CA1 3.894(2) 4_466 ?
O1 C17 1.274(8) . ?
O1 CA3 2.338(4) 8_655 ?
O2 C17 1.291(9) . ?
O4 C33 1.291(8) . ?
O4 CA3 2.383(5) 4_566 ?
O4 CA1 2.440(5) 5_666 ?
O5 C33 1.251(8) . ?
O6 C9 1.277(8) . ?
O6 CA2 2.376(4) 8_655 ?
O7 C9 1.274(8) . ?
O7 CA3 2.345(4) 5_566 ?
O7 CA2 2.627(5) 8_655 ?
O8 C25 1.269(8) . ?
O8 CA1 2.577(5) 8_665 ?
O9 C25 1.278(8) . ?
O9 CA4 2.389(5) 5_576 ?
O9 CA1 2.419(5) 8_665 ?
O10 C19 1.356(7) . ?
O10 C18 1.441(7) . ?
O11 C3 1.356(7) . ?
O11 C2 1.448(7) . ?
O12 C11 1.367(7) . ?
O12 C10 1.426(8) . ?
O13 C27 1.371(8) . ?
O13 C26 1.418(7) . ?
O14 C80 1.276(8) . ?
O14 CA2 2.509(5) 4_466 ?
O17 C65 1.249(8) . ?
O17 CA1 2.374(5) 4_466 ?
O18 C65 1.281(8) . ?
O18 CA1 2.519(5) 4_466 ?
O19 C42 1.263(8) . ?
O19 CA2 2.355(5) 7_576 ?
O19 CA4 2.847(5) 8_655 ?
O20 C42 1.298(9) . ?
O20 CA4 2.305(5) 8_655 ?
O21 C57 1.270(8) . ?
O21 CA2 2.329(5) 5_676 ?
O21 CA4 2.536(5) 6_657 ?
O22 C57 1.257(9) . ?
O22 CA4 2.379(5) 6_657 ?
O24 C51 1.369(8) . ?
O24 C50 1.455(8) . ?
O25 C36 1.372(8) . ?
O25 C35 1.461(8) . ?
O26 C44 1.391(8) . ?
O26 C43 1.426(7) . ?
O27 C59 1.386(7) . ?
O27 C58 1.440(7) . ?
O30 C80 1.255(9) . ?
O30 CA2 2.383(5) 4_466 ?
C1 C18 1.530(9) . ?
C1 C26 1.532(9) . ?
C1 C2 1.544(8) . ?
C1 C10 1.556(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.398(9) . ?
C3 C8 1.401(9) . ?
C4 C5 1.383(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(10) . ?
C6 C9 1.508(9) . ?
C7 C8 1.381(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 CA2 2.852(7) 8_655 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.373(9) . ?
C11 C16 1.407(9) . ?
C12 C13 1.407(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(9) . ?
C14 C17 1.493(9) . ?
C15 C16 1.378(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 CA3 3.237(6) 8_655 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.393(9) . ?
C19 C20 1.404(9) . ?
C20 C21 1.374(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.416(9) . ?
C22 C25 1.452(9) . ?
C23 C24 1.358(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 CA1 2.867(7) 8_665 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.398(9) . ?
C27 C32 1.410(8) . ?
C28 C29 1.373(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.441(9) . ?
C30 C33 1.482(9) . ?
C31 C32 1.396(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 C58 1.523(8) . ?
C34 C50 1.527(9) . ?
C34 C35 1.528(8) . ?
C34 C43 1.533(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C41 1.384(10) . ?
C36 C37 1.419(10) . ?
C37 C38 1.367(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.356(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.402(10) . ?
C39 C42 1.442(10) . ?
C40 C41 1.371(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 CA4 2.955(8) 8_655 ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C49 1.389(9) . ?
C44 C45 1.394(9) . ?
C45 C46 1.390(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(10) . ?
C46 H46 0.9300 . ?
C80 C47 1.479(9) . ?
C80 CA2 2.796(7) 4_466 ?
C47 C48 1.407(9) . ?
C48 C49 1.345(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C56 1.369(10) . ?
C51 C52 1.384(10) . ?
C52 C53 1.406(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.378(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.362(10) . ?
C54 C57 1.468(10) . ?
C55 C56 1.394(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 CA4 2.807(7) 6_657 ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.369(9) . ?
C59 C64 1.382(9) . ?
C60 C61 1.416(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.392(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.408(9) . ?
C62 C65 1.484(9) . ?
C63 C64 1.373(9) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 CA1 2.796(7) 4_466 ?
C77 C76 1.559(14) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C76 O23 1.259(13) . ?
C76 N3 1.325(8) . ?
N3 C79 1.460(12) . ?
N3 C78 1.484(11) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C72 N2 1.252(8) . ?
C72 O16 1.307(8) . ?
C72 C73 1.544(13) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
N2 C74 1.522(8) . ?
N2 C75 1.534(12) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
O3 C68B 1.29(3) . ?
O3 C68A 1.276(19) . ?
C68Aa N1A 1.35(2) . ?
C68Aa C69A 1.503(10) . ?
N1Aa C71A 1.488(10) . ?
N1Aa C70A 1.501(10) . ?
C69Aa H69A 0.9600 . ?
C69Aa H69B 0.9600 . ?
C69Aa H69C 0.9600 . ?
C70Aa H70A 0.9600 . ?
C70Aa H70B 0.9600 . ?
C70Aa H70C 0.9600 . ?
C71Aa H71A 0.9600 . ?
C71Aa H71B 0.9600 . ?
C71Aa H71C 0.9600 . ?
C68Bb N1B 1.29(3) . ?
C68Bb C71B 1.64(3) . ?
N1Bb C69B 1.51(2) . ?
N1Bb C70B 1.51(3) . ?
C69Bb H69D 0.9600 . ?
C69Bb H69E 0.9600 . ?
C69Bb H69F 0.9600 . ?
C70Bb H70D 0.9600 . ?
C70Bb H70E 0.9600 . ?
C70Bb H70F 0.9600 . ?
C71Bb H71D 0.9600 . ?
C71Bb H71E 0.9600 . ?
C71Bb H71F 0.9600 . ?

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
O2 CA1 O3 168.5(2) . . ?
O2 CA1 O17 99.00(19) . 4_566 ?
O3 CA1 O17 90.1(2) . 4_566 ?
O2 CA1 O9 91.53(17) . 8_655 ?
O3 CA1 O9 89.54(19) . 8_655 ?
O17 CA1 O9 121.64(17) 4_566 8_655 ?
O2 CA1 O4 81.75(17) . 5_666 ?
O3 CA1 O4 88.69(19) . 5_666 ?
O17 CA1 O4 109.40(16) 4_566 5_666 ?
O9 CA1 O4 128.93(16) 8_655 5_666 ?
O2 CA1 O18 95.47(18) . 4_566 ?
O3 CA1 O18 95.54(19) . 4_566 ?
O17 CA1 O18 53.63(16) 4_566 4_566 ?
O9 CA1 O18 68.35(16) 8_655 4_566 ?
O4 CA1 O18 162.37(15) 5_666 4_566 ?
O2 CA1 O8 81.16(17) . 8_655 ?
O3 CA1 O8 90.48(18) . 8_655 ?
O17 CA1 O8 174.01(16) 4_566 8_655 ?
O9 CA1 O8 52.40(15) 8_655 8_655 ?
O4 CA1 O8 76.58(14) 5_666 8_655 ?
O18 CA1 O8 120.37(15) 4_566 8_655 ?
O2 CA1 C65 97.46(19) . 4_566 ?
O3 CA1 C65 93.8(2) . 4_566 ?
O17 CA1 C65 26.38(17) 4_566 4_566 ?
O9 CA1 C65 95.52(19) 8_655 4_566 ?
O4 CA1 C65 135.52(18) 5_666 4_566 ?
O18 CA1 C65 27.27(17) 4_566 4_566 ?
O8 CA1 C65 147.64(18) 8_655 4_566 ?
O2 CA1 C25 88.03(19) . 8_655 ?
O3 CA1 C25 87.9(2) . 8_655 ?
O17 CA1 C25 147.83(19) 4_566 8_655 ?
O9 CA1 C25 26.28(17) 8_655 8_655 ?
O4 CA1 C25 102.66(17) 5_666 8_655 ?
O18 CA1 C25 94.61(17) 4_566 8_655 ?
O8 CA1 C25 26.28(16) 8_655 8_655 ?
C65 CA1 C25 121.8(2) 4_566 8_655 ?
O2 CA1 CA3 66.99(14) . 8_655 ?
O3 CA1 CA3 101.59(15) . 8_655 ?
O17 CA1 CA3 146.36(13) 4_566 8_655 ?
O9 CA1 CA3 90.20(12) 8_655 8_655 ?
O4 CA1 CA3 40.70(11) 5_666 8_655 ?
O18 CA1 CA3 152.44(13) 4_566 8_655 ?
O8 CA1 CA3 39.04(10) 8_655 8_655 ?
C65 CA1 CA3 163.62(14) 4_566 8_655 ?
C25 CA1 CA3 64.93(14) 8_655 8_655 ?
O2 CA1 CA4 86.92(13) . 4_566 ?
O3 CA1 CA4 100.49(15) . 4_566 ?
O17 CA1 CA4 87.55(13) 4_566 4_566 ?
O9 CA1 CA4 35.65(11) 8_655 4_566 ?
O4 CA1 CA4 160.84(12) 5_666 4_566 ?
O18 CA1 CA4 34.08(11) 4_566 4_566 ?
O8 CA1 CA4 86.48(10) 8_655 4_566 ?
C65 CA1 CA4 61.19(15) 4_566 4_566 ?
C25 CA1 CA4 61.36(13) 8_655 4_566 ?
CA3 CA1 CA4 120.34(5) 8_655 4_566 ?
O21 CA2 O19 80.93(17) 5_676 7_575 ?
O21 CA2 O5 178.45(17) 5_676 . ?
O19 CA2 O5 99.52(17) 7_575 . ?
O21 CA2 O6 90.79(16) 5_676 8_665 ?
O19 CA2 O6 103.40(17) 7_575 8_665 ?
O5 CA2 O6 87.66(17) . 8_665 ?
O21 CA2 O30 81.68(18) 5_676 4_566 ?
O19 CA2 O30 76.23(18) 7_575 4_566 ?
O5 CA2 O30 99.86(19) . 4_566 ?
O6 CA2 O30 172.4(2) 8_665 4_566 ?
O21 CA2 O14 99.85(17) 5_676 4_566 ?
O19 CA2 O14 128.56(16) 7_575 4_566 ?
O5 CA2 O14 81.04(16) . 4_566 ?
O6 CA2 O14 127.91(15) 8_665 4_566 ?
O30 CA2 O14 53.49(16) 4_566 4_566 ?
O21 CA2 O7 97.99(15) 5_676 8_665 ?
O19 CA2 O7 156.17(17) 7_575 8_665 ?
O5 CA2 O7 80.98(15) . 8_665 ?
O6 CA2 O7 52.77(14) 8_665 8_665 ?
O30 CA2 O7 127.38(17) 4_566 8_665 ?
O14 CA2 O7 75.21(14) 4_566 8_665 ?
O21 CA2 C80 93.10(19) 5_676 4_566 ?
O19 CA2 C80 101.6(2) 7_575 4_566 ?
O5 CA2 C80 88.26(19) . 4_566 ?
O6 CA2 C80 155.0(2) 8_665 4_566 ?
O30 CA2 C80 26.55(19) 4_566 4_566 ?
O14 CA2 C80 27.15(18) 4_566 4_566 ?
O7 CA2 C80 102.18(19) 8_665 4_566 ?
O21 CA2 C9 95.96(17) 5_676 8_665 ?
O19 CA2 C9 129.7(2) 7_575 8_665 ?
O5 CA2 C9 82.60(17) . 8_665 ?
O6 CA2 C9 26.33(18) 8_665 8_665 ?
O30 CA2 C9 153.5(2) 4_566 8_665 ?
O14 CA2 C9 101.58(19) 4_566 8_665 ?
O7 CA2 C9 26.48(18) 8_665 8_665 ?
C80 CA2 C9 128.6(2) 4_566 8_665 ?
O21 CA2 CA3 110.18(13) 5_676 4_566 ?
O19 CA2 CA3 162.08(12) 7_575 4_566 ?
O5 CA2 CA3 69.75(12) . 4_566 ?
O6 CA2 CA3 90.78(11) 8_665 4_566 ?
O30 CA2 CA3 91.16(13) 4_566 4_566 ?
O14 CA2 CA3 37.69(10) 4_566 4_566 ?
O7 CA2 CA3 39.29(10) 8_665 4_566 ?
C80 CA2 CA3 64.68(16) 4_566 4_566 ?
C9 CA2 CA3 64.74(16) 8_665 4_566 ?
O21 CA2 CA4 38.71(12) 5_676 2_574 ?
O19 CA2 CA4 46.60(13) 7_575 2_574 ?
O5 CA2 CA4 142.29(12) . 2_574 ?
O6 CA2 CA4 113.01(12) 8_665 2_574 ?
O30 CA2 CA4 61.12(13) 4_566 2_574 ?
O14 CA2 CA4 106.29(11) 4_566 2_574 ?
O7 CA2 CA4 136.71(11) 8_665 2_574 ?
C80 CA2 CA4 84.55(16) 4_566 2_574 ?
C9 CA2 CA4 129.56(13) 8_665 2_574 ?
CA3 CA2 CA4 136.73(5) 4_566 2_574 ?
O16 CA3 O14 91.19(19) . . ?
O16 CA3 O8 95.93(18) . . ?
O14 CA3 O8 171.07(18) . . ?
O16 CA3 O1 87.56(19) . 8_665 ?
O14 CA3 O1 96.03(16) . 8_665 ?
O8 CA3 O1 89.67(16) . 8_665 ?
O16 CA3 O7 96.59(18) . 5_566 ?
O14 CA3 O7 85.14(16) . 5_566 ?
O8 CA3 O7 88.68(16) . 5_566 ?
O1 CA3 O7 175.67(18) 8_665 5_566 ?
O16 CA3 O4 179.21(19) . 4_466 ?
O14 CA3 O4 89.53(16) . 4_466 ?
O8 CA3 O4 83.33(16) . 4_466 ?
O1 CA3 O4 92.71(17) 8_665 4_466 ?
O7 CA3 O4 83.12(17) 5_566 4_466 ?
O16 CA3 C17 101.7(2) . 8_665 ?
O14 CA3 C17 107.97(16) . 8_665 ?
O8 CA3 C17 75.89(16) . 8_665 ?
O1 CA3 C17 18.90(19) 8_665 8_665 ?
O7 CA3 C17 157.1(2) 5_566 8_665 ?
O4 CA3 C17 78.42(19) 4_466 8_665 ?
O16 CA3 CA1 137.50(15) . 8_665 ?
O14 CA3 CA1 129.63(13) . 8_665 ?
O8 CA3 CA1 45.01(11) . 8_665 ?
O1 CA3 CA1 78.02(13) 8_665 8_665 ?
O7 CA3 CA1 98.02(12) 5_566 8_665 ?
O4 CA3 CA1 41.90(11) 4_466 8_665 ?
C17 CA3 CA1 59.12(15) 8_665 8_665 ?
O16 CA3 CA2 105.73(15) . 4_466 ?
O14 CA3 CA2 42.06(12) . 4_466 ?
O8 CA3 CA2 130.08(13) . 4_466 ?
O1 CA3 CA2 134.71(12) 8_665 4_466 ?
O7 CA3 CA2 45.19(11) 5_566 4_466 ?
O4 CA3 CA2 74.60(12) 4_466 4_466 ?
C17 CA3 CA2 138.61(12) 8_665 4_466 ?
CA1 CA3 CA2 112.84(5) 8_665 4_466 ?
O23 CA4 O18 143.4(2) . . ?
O23 CA4 O20 107.0(2) . 8_665 ?
O18 CA4 O20 95.92(19) . 8_665 ?
O23 CA4 O22 79.4(2) . 6_557 ?
O18 CA4 O22 85.94(18) . 6_557 ?
O20 CA4 O22 164.6(2) 8_665 6_557 ?
O23 CA4 O9 83.1(2) . 5_576 ?
O18 CA4 O9 72.67(16) . 5_576 ?
O20 CA4 O9 80.95(18) 8_665 5_576 ?
O22 CA4 O9 114.08(17) 6_557 5_576 ?
O23 CA4 O21 90.1(2) . 6_557 ?
O18 CA4 O21 107.49(16) . 6_557 ?
O20 CA4 O21 112.13(18) 8_665 6_557 ?
O22 CA4 O21 53.08(15) 6_557 6_557 ?
O9 CA4 O21 166.61(17) 5_576 6_557 ?
O23 CA4 C57 81.5(2) . 6_557 ?
O18 CA4 C57 99.69(19) . 6_557 ?
O20 CA4 C57 139.0(2) 8_665 6_557 ?
O22 CA4 C57 26.43(18) 6_557 6_557 ?
O9 CA4 C57 139.9(2) 5_576 6_557 ?
O21 CA4 C57 26.90(18) 6_557 6_557 ?
O23 CA4 O19 129.57(19) . 8_665 ?
O18 CA4 O19 86.98(16) . 8_665 ?
O20 CA4 O19 49.89(17) 8_665 8_665 ?
O22 CA4 O19 115.14(16) 6_557 8_665 ?
O9 CA4 O19 124.58(17) 5_576 8_665 ?
O21 CA4 O19 68.48(15) 6_557 8_665 ?
C57 CA4 O19 93.30(19) 6_557 8_665 ?
O23 CA4 C42 120.0(2) . 8_665 ?
O18 CA4 C42 92.51(19) . 8_665 ?
O20 CA4 C42 24.86(18) 8_665 8_665 ?
O22 CA4 C42 139.98(19) 6_557 8_665 ?
O9 CA4 C42 103.41(18) 5_576 8_665 ?
O21 CA4 C42 89.98(17) 6_557 8_665 ?
C57 CA4 C42 116.4(2) 6_557 8_665 ?
O19 CA4 C42 25.07(16) 8_665 8_665 ?
O23 CA4 CA2 102.61(16) . 2_575 ?
O18 CA4 CA2 110.14(13) . 2_575 ?
O20 CA4 CA2 77.16(14) 8_665 2_575 ?
O22 CA4 CA2 87.81(12) 6_557 2_575 ?
O9 CA4 CA2 158.10(12) 5_576 2_575 ?
O21 CA4 CA2 35.04(10) 6_557 2_575 ?
C57 CA4 CA2 61.92(16) 6_557 2_575 ?
O19 CA4 CA2 36.94(10) 8_665 2_575 ?
C42 CA4 CA2 55.30(13) 8_665 2_575 ?
O23 CA4 CA1 110.04(16) . 4_466 ?
O18 CA4 CA1 37.99(12) . 4_466 ?
O20 CA4 CA1 95.67(15) 8_665 4_466 ?
O22 CA4 CA1 95.16(13) 6_557 4_466 ?
O9 CA4 CA1 36.17(11) 5_576 4_466 ?
O21 CA4 CA1 139.43(11) 6_557 4_466 ?
C57 CA4 CA1 119.51(15) 6_557 4_466 ?
O19 CA4 CA1 115.77(11) 8_665 4_466 ?
C42 CA4 CA1 107.89(13) 8_665 4_466 ?
CA2 CA4 CA1 147.22(5) 2_575 4_466 ?
C17 O1 CA3 124.6(5) . 8_655 ?
C17 O2 CA1 144.8(4) . . ?
C33 O4 CA3 128.7(4) . 4_566 ?
C33 O4 CA1 133.4(4) . 5_666 ?
CA3 O4 CA1 97.41(16) 4_566 5_666 ?
C33 O5 CA2 139.5(5) . . ?
C9 O6 CA2 98.1(4) . 8_655 ?
C9 O7 CA3 160.4(4) . 5_566 ?
C9 O7 CA2 86.6(4) . 8_655 ?
CA3 O7 CA2 95.52(14) 5_566 8_655 ?
C25 O8 CA3 166.6(5) . . ?
C25 O8 CA1 89.7(4) . 8_665 ?
CA3 O8 CA1 95.94(15) . 8_665 ?
C25 O9 CA4 151.0(5) . 5_576 ?
C25 O9 CA1 96.8(4) . 8_665 ?
CA4 O9 CA1 108.18(17) 5_576 8_665 ?
C19 O10 C18 116.3(5) . . ?
C3 O11 C2 117.0(5) . . ?
C11 O12 C10 120.9(5) . . ?
C27 O13 C26 116.0(5) . . ?
C80 O14 CA3 167.9(5) . . ?
C80 O14 CA2 89.0(4) . 4_466 ?
CA3 O14 CA2 100.25(16) . 4_466 ?
C65 O17 CA1 96.0(4) . 4_466 ?
C65 O18 CA4 161.8(5) . . ?
C65 O18 CA1 88.5(4) . 4_466 ?
CA4 O18 CA1 107.92(18) . 4_466 ?
C42 O19 CA2 127.8(5) . 7_576 ?
C42 O19 CA4 82.3(4) . 8_655 ?
CA2 O19 CA4 96.47(17) 7_576 8_655 ?
C42 O20 CA4 106.8(4) . 8_655 ?
C57 O21 CA2 164.9(5) . 5_676 ?
C57 O21 CA4 88.5(4) . 6_657 ?
CA2 O21 CA4 106.25(17) 5_676 6_657 ?
C57 O22 CA4 96.2(4) . 6_657 ?
C51 O24 C50 116.8(6) . . ?
C36 O25 C35 110.8(5) . . ?
C44 O26 C43 117.5(5) . . ?
C59 O27 C58 117.2(5) . . ?
C80 O30 CA2 95.4(4) . 4_466 ?
C18 C1 C26 111.3(5) . . ?
C18 C1 C2 108.1(5) . . ?
C26 C1 C2 108.6(5) . . ?
C18 C1 C10 111.5(6) . . ?
C26 C1 C10 108.2(6) . . ?
C2 C1 C10 109.0(5) . . ?
O11 C2 C1 107.8(5) . . ?
O11 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O11 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
O11 C3 C4 117.6(6) . . ?
O11 C3 C8 124.4(6) . . ?
C4 C3 C8 118.0(6) . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.4(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.3(6) . . ?
C7 C6 C9 119.0(6) . . ?
C5 C6 C9 122.6(7) . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 121.3(7) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
O7 C9 O6 122.3(6) . . ?
O7 C9 C6 120.1(7) . . ?
O6 C9 C6 117.5(7) . . ?
O7 C9 CA2 66.9(3) . 8_655 ?
O6 C9 CA2 55.6(3) . 8_655 ?
C6 C9 CA2 171.9(6) . 8_655 ?
O12 C10 C1 104.4(5) . . ?
O12 C10 H10A 110.9 . . ?
C1 C10 H10A 110.9 . . ?
O12 C10 H10B 110.9 . . ?
C1 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
O12 C11 C12 127.3(6) . . ?
O12 C11 C16 112.4(6) . . ?
C12 C11 C16 120.2(6) . . ?
C11 C12 C13 119.3(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.0(7) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 C17 119.6(7) . . ?
C13 C14 C17 121.8(6) . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O1 C17 O2 124.1(6) . . ?
O1 C17 C14 119.7(7) . . ?
O2 C17 C14 116.2(6) . . ?
O1 C17 CA3 36.5(3) . 8_655 ?
O2 C17 CA3 87.9(4) . 8_655 ?
C14 C17 CA3 155.6(5) . 8_655 ?
O10 C18 C1 109.4(5) . . ?
O10 C18 H18A 109.8 . . ?
C1 C18 H18A 109.8 . . ?
O10 C18 H18B 109.8 . . ?
C1 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O10 C19 C24 117.2(6) . . ?
O10 C19 C20 124.4(6) . . ?
C24 C19 C20 118.3(6) . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 123.0(7) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 116.4(6) . . ?
C21 C22 C25 122.5(6) . . ?
C23 C22 C25 121.1(6) . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 121.8(6) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
O8 C25 O9 120.4(6) . . ?
O8 C25 C22 121.5(6) . . ?
O9 C25 C22 118.1(6) . . ?
O8 C25 CA1 64.0(3) . 8_665 ?
O9 C25 CA1 56.9(3) . 8_665 ?
C22 C25 CA1 170.7(5) . 8_665 ?
O13 C26 C1 109.9(5) . . ?
O13 C26 H26A 109.7 . . ?
C1 C26 H26A 109.7 . . ?
O13 C26 H26B 109.7 . . ?
C1 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O13 C27 C28 125.0(6) . . ?
O13 C27 C32 116.0(6) . . ?
C28 C27 C32 119.0(6) . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 122.6(7) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C31 118.4(6) . . ?
C29 C30 C33 121.9(6) . . ?
C31 C30 C33 119.7(6) . . ?
C32 C31 C30 118.6(6) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C31 C32 C27 121.2(7) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
O5 C33 O4 123.8(6) . . ?
O5 C33 C30 120.0(6) . . ?
O4 C33 C30 116.2(6) . . ?
C58 C34 C50 111.1(5) . . ?
C58 C34 C35 110.1(5) . . ?
C50 C34 C35 108.0(5) . . ?
C58 C34 C43 107.5(5) . . ?
C50 C34 C43 108.0(5) . . ?
C35 C34 C43 112.1(5) . . ?
O25 C35 C34 106.6(5) . . ?
O25 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
O25 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
O25 C36 C41 122.2(7) . . ?
O25 C36 C37 118.1(6) . . ?
C41 C36 C37 119.7(7) . . ?
C38 C37 C36 117.7(7) . . ?
C38 C37 H37 121.2 . . ?
C36 C37 H37 121.2 . . ?
C39 C38 C37 123.4(8) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C38 C39 C40 118.3(7) . . ?
C38 C39 C42 122.9(7) . . ?
C40 C39 C42 118.8(6) . . ?
C41 C40 C39 120.6(7) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C36 120.1(8) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
O19 C42 O20 120.9(7) . . ?
O19 C42 C39 123.2(7) . . ?
O20 C42 C39 115.9(6) . . ?
O19 C42 CA4 72.7(4) . 8_655 ?
O20 C42 CA4 48.3(3) . 8_655 ?
C39 C42 CA4 163.7(5) . 8_655 ?
O26 C43 C34 112.6(6) . . ?
O26 C43 H43A 109.1 . . ?
C34 C43 H43A 109.1 . . ?
O26 C43 H43B 109.1 . . ?
C34 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C49 C44 O26 117.0(6) . . ?
C49 C44 C45 119.8(6) . . ?
O26 C44 C45 123.1(6) . . ?
C46 C45 C44 119.6(7) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 120.6(6) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
O30 C80 O14 121.1(7) . . ?
O30 C80 C47 118.3(6) . . ?
O14 C80 C47 120.6(7) . . ?
O30 C80 CA2 58.1(4) . 4_466 ?
O14 C80 CA2 63.8(4) . 4_466 ?
C47 C80 CA2 170.1(5) . 4_466 ?
C46 C47 C48 118.1(7) . . ?
C46 C47 C80 122.0(7) . . ?
C48 C47 C80 119.9(7) . . ?
C49 C48 C47 121.9(7) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C44 120.0(7) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
O24 C50 C34 106.7(5) . . ?
O24 C50 H50A 110.4 . . ?
C34 C50 H50A 110.4 . . ?
O24 C50 H50B 110.4 . . ?
C34 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
O24 C51 C56 123.6(7) . . ?
O24 C51 C52 115.9(7) . . ?
C56 C51 C52 120.3(7) . . ?
C51 C52 C53 119.1(7) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 121.4(7) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C55 C54 C53 117.3(7) . . ?
C55 C54 C57 120.4(7) . . ?
C53 C54 C57 122.3(7) . . ?
C54 C55 C56 123.3(7) . . ?
C54 C55 H55 118.4 . . ?
C56 C55 H55 118.4 . . ?
C51 C56 C55 118.6(7) . . ?
C51 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
O22 C57 O21 121.1(7) . . ?
O22 C57 C54 119.8(7) . . ?
O21 C57 C54 119.1(7) . . ?
O22 C57 CA4 57.4(4) . 6_657 ?
O21 C57 CA4 64.6(4) . 6_657 ?
C54 C57 CA4 170.1(5) . 6_657 ?
O27 C58 C34 106.8(5) . . ?
O27 C58 H58A 110.4 . . ?
C34 C58 H58A 110.4 . . ?
O27 C58 H58B 110.4 . . ?
C34 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
C60 C59 C64 122.9(6) . . ?
C60 C59 O27 122.4(6) . . ?
C64 C59 O27 114.7(6) . . ?
C59 C60 C61 117.3(6) . . ?
C59 C60 H60 121.4 . . ?
C61 C60 H60 121.4 . . ?
C62 C61 C60 121.5(6) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 118.2(6) . . ?
C61 C62 C65 120.2(6) . . ?
C63 C62 C65 121.4(6) . . ?
C64 C63 C62 120.8(7) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C59 119.3(6) . . ?
C63 C64 H64 120.4 . . ?
C59 C64 H64 120.4 . . ?
O17 C65 O18 121.8(6) . . ?
O17 C65 C62 119.6(6) . . ?
O18 C65 C62 118.6(6) . . ?
O17 C65 CA1 57.6(4) . 4_466 ?
O18 C65 CA1 64.3(4) . 4_466 ?
C62 C65 CA1 174.9(5) . 4_466 ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O23 C76 N3 121.4(11) . . ?
O23 C76 C77 119.6(9) . . ?
N3 C76 C77 118.9(13) . . ?
C76 O23 CA4 167.5(7) . . ?
C76 N3 C79 117.8(10) . . ?
C76 N3 C78 123.0(12) . . ?
C79 N3 C78 118.3(10) . . ?
N3 C78 H78A 109.5 . . ?
N3 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N3 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N3 C79 H79A 109.5 . . ?
N3 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N3 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N2 C72 O16 117.7(10) . . ?
N2 C72 C73 116.3(9) . . ?
O16 C72 C73 126.0(10) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 O16 CA3 141.2(6) . . ?
C72 N2 C74 120.3(9) . . ?
C72 N2 C75 118.8(9) . . ?
C74 N2 C75 120.4(8) . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N2 C75 H75A 109.5 . . ?
N2 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N2 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C68Bb O3 CA1 157.0(11) . . ?
C68Aa O3 CA1 163.0(8) . . ?
O3 C68Aa N1A 114.0(15) . . ?
O3 C68Aa C69A 117.4(14) . . ?
N1Aa C68Aa C69A 127.9(18) . . ?
C68Aa N1Aa C71A 112.0(19) . . ?
C68Aa N1Aa C70A 113(3) . . ?
C71Aa N1Aa C70A 135(3) . . ?
C68Aa C69Aa H69A 109.5 . . ?
C68Aa C69Aa H69B 109.5 . . ?
H69Aa C69Aa H69B 109.5 . . ?
C68Aa C69Aa H69C 109.5 . . ?
H69Aa C69Aa H69C 109.5 . . ?
H69Ba C69Aa H69C 109.5 . . ?
N1Aa C70Aa H70A 109.5 . . ?
N1Aa C70Aa H70B 109.5 . . ?
H70Aa C70Aa H70B 109.5 . . ?
N1Aa C70Aa H70C 109.5 . . ?
H70Aa C70Aa H70C 109.5 . . ?
H70Ba C70Aa H70C 109.5 . . ?
N1Aa C71Aa H71A 109.5 . . ?
N1Aa C71Aa H71B 109.5 . . ?
H71Aa C71Aa H71B 109.5 . . ?
N1Aa C71Aa H71C 109.5 . . ?
H71Aa C71Aa H71C 109.5 . . ?
H71Ba C71Aa H71C 109.5 . . ?
O3 C68Bb N1B 121(2) . . ?
O3 C68Bb C71B 132.6(19) . . ?
N1Bb C68Bb C71B 104(2) . . ?
C68Bb N1Bb C69B 116(2) . . ?
C68Bb N1Bb C70B 125(3) . . ?
C69Bb N1Bb C70B 119(2) . . ?
N1Bb C69Bb H69D 109.5 . . ?
N1Bb C69Bb H69E 109.5 . . ?
H69Db C69Bb H69E 109.5 . . ?
N1Bb C69Bb H69F 109.5 . . ?
H69Db C69Bb H69F 109.5 . . ?
H69Eb C69Bb H69F 109.5 . . ?
N1Bb C70Bb H70D 109.5 . . ?
N1Bb C70Bb H70E 109.5 . . ?
H70Db C70Bb H70E 109.5 . . ?
N1Bb C70Bb H70F 109.5 . . ?
H70Db C70Bb H70F 109.5 . . ?
H70Eb C70Bb H70F 109.5 . . ?
C68Bb C71Bb H71D 109.5 . . ?
C68Bb C71Bb H71E 109.5 . . ?
H71Db C71Bb H71E 109.5 . . ?
C68Bb C71Bb H71F 109.5 . . ?
H71Db C71Bb H71F 109.5 . . ?
H71Eb C71Bb H71F 109.5 . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.111



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 958 136 ' '
2 0.500 0.000 -0.003 958 136 ' '
3 0.000 0.500 -0.003 958 136 ' '
4 0.500 0.500 -0.009 958 136 ' '
5 0.246 0.195 0.075 10 0 ' '
6 0.254 0.695 0.075 10 0 ' '
7 0.315 0.365 0.167 9 0 ' '
8 0.185 0.865 0.167 9 0 ' '
9 0.753 0.351 0.212 10 0 ' '
10 0.747 0.851 0.212 10 0 ' '
11 0.253 0.351 0.288 10 0 ' '
12 0.247 0.851 0.288 10 0 ' '
13 0.815 0.365 0.333 9 0 ' '
14 0.685 0.865 0.333 9 0 ' '
15 0.746 0.195 0.424 10 1 ' '
16 0.754 0.695 0.424 10 1 ' '
17 0.246 0.305 0.575 10 0 ' '
18 0.254 0.805 0.575 10 0 ' '
19 0.315 0.135 0.667 9 0 ' '
20 0.185 0.635 0.667 9 0 ' '
21 0.753 0.149 0.712 10 0 ' '
22 0.747 0.649 0.712 10 0 ' '
23 0.253 0.149 0.788 10 0 ' '
24 0.247 0.649 0.788 10 0 ' '
25 0.815 0.135 0.833 9 0 ' '
26 0.685 0.635 0.833 9 0 ' '
27 0.746 0.305 0.924 10 1 ' '
28 0.754 0.805 0.924 10 1 ' '
_platon_squeeze_details          
;
;
# start Validation Reply Form

_vrf_PLAT084_shelx               
;
RESPONSE: We collected multiple datasets for this structure
and we report the best one. The extended disorder in the 
structure and the weak diffraction pattern of the crystals
(due to the presence of large void spaces in the structure
filled with severely disordered solvent molecules) contributed
to the high wR2 value. We are confident that the reported model
is valid.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1582902'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H42 Mg2 N2 O15'
_chemical_formula_sum            'C41 H42 Mg2 N2 O15'
_chemical_formula_weight         851.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5932(2)
_cell_length_b                   18.4157(4)
_cell_length_c                   33.2641(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7714.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13447
_cell_measurement_theta_min      4.4460
_cell_measurement_theta_max      72.3050

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            28310
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.404
_diffrn_reflns_theta_max         67.360
_diffrn_reflns_theta_full        67.360
_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 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6881
_reflns_number_gt                5871
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0861P)²+13.1137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6881
_refine_ls_number_parameters     546
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.065
_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
MG1 Mg 0.81542(6) 0.12127(4) 0.49803(2) 0.0142(2) Uani 1 1 d . . . . .
MG2 Mg 1.06167(6) 0.11733(4) 0.51001(2) 0.0145(2) Uani 1 1 d . . . . .
O1 O 1.07989(15) 0.38799(11) 0.33159(6) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.79445(14) 0.20665(10) 0.45415(5) 0.0172(4) Uani 1 1 d . . . . .
O3 O 0.95369(14) 0.16528(9) 0.46898(5) 0.0160(4) Uani 1 1 d . . . . .
O4 O 0.75088(15) -0.03778(11) 0.26678(5) 0.0222(4) Uani 1 1 d . . . . .
O5 O 0.78991(15) 0.05452(10) 0.45007(5) 0.0197(4) Uani 1 1 d . . . . .
O6 O 1.14285(15) 0.05778(11) 0.54790(6) 0.0212(4) Uani 1 1 d . . . . .
O7 O 0.94672(16) 0.42646(11) 0.68463(6) 0.0245(4) Uani 1 1 d . . . . .
O8 O 0.83626(14) 0.20948(9) 0.54005(5) 0.0173(4) Uani 1 1 d . . . . .
O9 O 1.01115(14) 0.19362(10) 0.55009(5) 0.0177(4) Uani 1 1 d . . . . .
O10 O 1.02612(15) -0.04898(10) 0.28220(5) 0.0185(4) Uani 1 1 d . . . . .
O11 O 1.10472(14) 0.06117(9) 0.46056(5) 0.0170(4) Uani 1 1 d . . . . .
O12 O 0.91777(14) 0.05783(9) 0.52952(5) 0.0158(4) Uani 1 1 d . . . . .
O13 O 1.19036(15) 0.18899(11) 0.50114(6) 0.0222(4) Uani 1 1 d . . . . .
C1 C 1.0886(2) 0.46953(14) 0.27548(8) 0.0163(5) Uani 1 1 d . . . . .
C2 C 1.0155(2) 0.42236(14) 0.30132(8) 0.0183(5) Uani 1 1 d . . . . .
H2A H 0.961183 0.452107 0.313847 0.022 Uiso 1 1 calc R U . . .
H2B H 0.980860 0.385949 0.284818 0.022 Uiso 1 1 calc R U . . .
C3 C 1.0296(2) 0.34488(14) 0.35915(8) 0.0187(5) Uani 1 1 d . . . . .
C4 C 1.0955(2) 0.30724(15) 0.38555(8) 0.0209(6) Uani 1 1 d . . . . .
H4 H 1.168869 0.312594 0.384043 0.025 Uiso 1 1 calc R U . . .
C5 C 1.0509(2) 0.26189(15) 0.41399(8) 0.0186(5) Uani 1 1 d . . . . .
H5 H 1.094879 0.236103 0.431334 0.022 Uiso 1 1 calc R U . . .
C6 C 0.9412(2) 0.25412(14) 0.41715(8) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.8769(2) 0.29326(16) 0.39118(9) 0.0229(6) Uani 1 1 d . . . . .
H7 H 0.803489 0.289177 0.393294 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9202(2) 0.33846(16) 0.36205(9) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.876226 0.364166 0.344671 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8934(2) 0.20654(13) 0.44849(8) 0.0155(5) Uani 1 1 d . . . . .
C10 C 0.8216(2) -0.07818(15) 0.24162(8) 0.0193(5) Uani 1 1 d . . . . .
H10A H 0.781769 -0.099268 0.219562 0.023 Uiso 1 1 calc R U . . .
H10B H 0.852421 -0.117600 0.257042 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7697(2) -0.03395(15) 0.30771(8) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.8199(2) -0.08755(15) 0.32996(8) 0.0197(6) Uani 1 1 d . . . . .
H12 H 0.844580 -0.129563 0.317564 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8329(2) -0.07748(15) 0.37110(8) 0.0188(5) Uani 1 1 d . . . . .
H13 H 0.866321 -0.113288 0.386222 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7969(2) -0.01496(14) 0.38998(8) 0.0169(5) Uani 1 1 d . . . . .
C15 C 0.7443(2) 0.03739(15) 0.36734(8) 0.0218(6) Uani 1 1 d . . . . .
H15 H 0.718446 0.079036 0.379776 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7301(2) 0.02781(15) 0.32641(8) 0.0225(6) Uani 1 1 d . . . . .
H16 H 0.694185 0.062694 0.311453 0.027 Uiso 1 1 calc R U . . .
C17 C 0.81680(19) -0.00466(14) 0.43433(8) 0.0157(5) Uani 1 1 d . . . . .
C18 C 0.8613(2) 0.47119(14) 0.69817(8) 0.0185(5) Uani 1 1 d . . . . .
H18A H 0.810821 0.442812 0.713624 0.022 Uiso 1 1 calc R U . . .
H18B H 0.824508 0.492711 0.675482 0.022 Uiso 1 1 calc R U . . .
C19 C 0.9316(2) 0.37835(14) 0.65408(8) 0.0191(5) Uani 1 1 d . . . . .
C20 C 0.8380(2) 0.37010(15) 0.63218(8) 0.0206(6) Uani 1 1 d . . . . .
H20 H 0.778657 0.398276 0.638040 0.025 Uiso 1 1 calc R U . . .
C21 C 0.8348(2) 0.31888(15) 0.60131(8) 0.0198(5) Uani 1 1 d . . . . .
H21 H 0.772167 0.312534 0.586902 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9233(2) 0.27701(14) 0.59159(8) 0.0170(5) Uani 1 1 d . . . . .
C23 C 1.0161(2) 0.28640(15) 0.61424(8) 0.0208(6) Uani 1 1 d . . . . .
H23 H 1.076003 0.258892 0.608236 0.025 Uiso 1 1 calc R U . . .
C24 C 1.0199(2) 0.33590(15) 0.64533(8) 0.0227(6) Uani 1 1 d . . . . .
H24 H 1.081568 0.340893 0.660451 0.027 Uiso 1 1 calc R U . . .
C25 C 0.9234(2) 0.22266(13) 0.55797(8) 0.0154(5) Uani 1 1 d . . . . .
C26 C 0.9767(2) 0.00582(14) 0.25790(8) 0.0175(5) Uani 1 1 d . . . . .
H26A H 1.030570 0.036821 0.246091 0.021 Uiso 1 1 calc R U . . .
H26B H 0.930740 0.035720 0.274446 0.021 Uiso 1 1 calc R U . . .
C27 C 1.0542(2) -0.03119(15) 0.32082(8) 0.0168(5) Uani 1 1 d . . . . .
C28 C 1.0933(2) -0.08823(14) 0.34406(8) 0.0195(5) Uani 1 1 d . . . . .
H28 H 1.107663 -0.132864 0.332164 0.023 Uiso 1 1 calc R U . . .
C29 C 1.1107(2) -0.07858(15) 0.38481(8) 0.0186(5) Uani 1 1 d . . . . .
H29 H 1.136053 -0.117079 0.400141 0.022 Uiso 1 1 calc R U . . .
C30 C 1.0906(2) -0.01181(14) 0.40319(8) 0.0159(5) Uani 1 1 d . . . . .
C31 C 1.0601(2) 0.04616(14) 0.37891(8) 0.0178(5) Uani 1 1 d . . . . .
H31 H 1.051077 0.091778 0.390405 0.021 Uiso 1 1 calc R U . . .
C32 C 1.0429(2) 0.03746(14) 0.33784(8) 0.0184(5) Uani 1 1 d . . . . .
H32 H 1.024111 0.077010 0.321975 0.022 Uiso 1 1 calc R U . . .
C33 C 1.09435(19) -0.00193(13) 0.44791(8) 0.0138(5) Uani 1 1 d . . . . .
C34 C 0.5874(3) 0.0940(2) 0.52279(13) 0.0596(13) Uani 1 1 d D U . . .
C35 C 0.5341(4) 0.14255(19) 0.49001(11) 0.0475(10) Uani 1 1 d D . . . .
H35A H 0.587870 0.168562 0.475492 0.071 Uiso 1 1 calc R U . . .
H35B H 0.494788 0.112445 0.471742 0.071 Uiso 1 1 calc R U . . .
H35C H 0.486803 0.176467 0.502656 0.071 Uiso 1 1 calc R U . . .
O14 O 0.68409(14) 0.09377(11) 0.52665(6) 0.0222(4) Uani 1 1 d D . . . .
N1 N 0.5207(3) 0.0609(2) 0.54134(14) 0.0765(15) Uani 1 1 d D U . . .
C36 C 0.5797(4) 0.0104(2) 0.57398(11) 0.0533(11) Uani 1 1 d D . . . .
H36A H 0.624775 -0.023705 0.560397 0.080 Uiso 1 1 calc R U . . .
H36B H 0.527698 -0.015325 0.589532 0.080 Uiso 1 1 calc R U . . .
H36C H 0.621837 0.040264 0.591471 0.080 Uiso 1 1 calc R U . . .
C37 C 0.4064(3) 0.0590(2) 0.54046(11) 0.0389(8) Uani 1 1 d D . . . .
H37A H 0.380624 0.096272 0.522826 0.058 Uiso 1 1 calc R U . . .
H37B H 0.379304 0.066941 0.567066 0.058 Uiso 1 1 calc R U . . .
H37C H 0.383217 0.012423 0.530901 0.058 Uiso 1 1 calc R U . . .
C38 C 0.8024(3) 0.7986(2) 0.74308(11) 0.0426(9) Uani 1 1 d D . . . .
C39 C 0.8391(3) 0.7763(2) 0.70210(11) 0.0460(9) Uani 1 1 d D . . . .
H39A H 0.807887 0.807629 0.682294 0.069 Uiso 1 1 calc R U . . .
H39B H 0.817946 0.727069 0.697040 0.069 Uiso 1 1 calc R U . . .
H39C H 0.915079 0.779900 0.700694 0.069 Uiso 1 1 calc R U . . .
O15 O 0.8626(3) 0.8304(2) 0.76633(10) 0.0682(9) Uani 1 1 d D . . . .
N2 N 0.7024(3) 0.78391(18) 0.75285(11) 0.0488(8) Uani 1 1 d D . . . .
C41 C 0.6668(4) 0.7997(3) 0.79445(15) 0.0704(15) Uani 1 1 d D . . . .
H41A H 0.727418 0.803234 0.811817 0.106 Uiso 1 1 calc R U . . .
H41B H 0.621204 0.761369 0.803635 0.106 Uiso 1 1 calc R U . . .
H41C H 0.628542 0.844838 0.794807 0.106 Uiso 1 1 calc R U . . .
C40 C 0.6248(4) 0.7497(3) 0.72718(14) 0.0559(11) Uani 1 1 d D . . . .
H40A H 0.649221 0.750761 0.699855 0.084 Uiso 1 1 calc R U . . .
H40B H 0.558551 0.775253 0.729163 0.084 Uiso 1 1 calc R U . . .
H40C H 0.614834 0.700179 0.735456 0.084 Uiso 1 1 calc R 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
MG1 O14 1.974(2) . ?
MG1 O12 2.0305(19) . ?
MG1 O5 2.040(2) . ?
MG1 O3 2.150(2) . ?
MG1 O8 2.1590(19) . ?
MG1 O2 2.1616(19) . ?
MG1 C9 2.479(3) . ?
MG1 MG2 3.1274(12) . ?
MG2 O6 1.959(2) . ?
MG2 O11 2.0171(19) . ?
MG2 O9 2.039(2) . ?
MG2 O13 2.111(2) . ?
MG2 O3 2.1192(19) . ?
MG2 O12 2.2149(19) . ?
O1 C3 1.368(3) . ?
O1 C2 1.440(3) . ?
O2 C9 1.261(3) . ?
O3 C9 1.272(3) . ?
O4 C11 1.384(3) . ?
O4 C10 1.431(3) . ?
O5 C17 1.256(3) . ?
O6 C17 1.251(3) 5_756 ?
O7 C19 1.362(3) . ?
O7 C18 1.428(3) . ?
O8 C25 1.272(3) . ?
O9 C25 1.255(3) . ?
O10 C27 1.372(3) . ?
O10 C26 1.435(3) . ?
O11 C33 1.243(3) . ?
O12 C33 1.283(3) 5_756 ?
C1 C2 1.530(3) . ?
C1 C26 1.535(4) 4_755 ?
C1 C18 1.536(4) 5_766 ?
C1 C10 1.541(4) 4_755 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.386(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(4) . ?
C6 C9 1.489(4) . ?
C7 C8 1.389(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C10 C1 1.541(4) 4_745 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.387(4) . ?
C11 C16 1.389(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(4) . ?
C14 C17 1.508(4) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O6 1.251(3) 5_756 ?
C18 C1 1.536(4) 5_766 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.390(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(4) . ?
C22 C25 1.501(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C1 1.535(4) 4_745 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.393(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.385(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(4) . ?
C30 C33 1.499(4) . ?
C31 C32 1.393(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 O12 1.283(3) 5_756 ?
C34 N1 1.208(6) . ?
C34 O14 1.224(4) . ?
C34 C35 1.562(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N1 C37 1.439(4) . ?
N1 C36 1.611(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O15 1.232(5) . ?
C38 N2 1.328(5) . ?
C38 C39 1.497(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N2 C40 1.444(5) . ?
N2 C41 1.484(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
O14 MG1 O12 97.79(8) . . ?
O14 MG1 O5 95.19(9) . . ?
O12 MG1 O5 99.01(8) . . ?
O14 MG1 O3 172.67(9) . . ?
O12 MG1 O3 86.25(7) . . ?
O5 MG1 O3 90.18(8) . . ?
O14 MG1 O8 89.01(8) . . ?
O12 MG1 O8 91.26(8) . . ?
O5 MG1 O8 168.25(8) . . ?
O3 MG1 O8 84.77(7) . . ?
O14 MG1 O2 114.19(8) . . ?
O12 MG1 O2 147.60(8) . . ?
O5 MG1 O2 83.74(8) . . ?
O3 MG1 O2 61.40(7) . . ?
O8 MG1 O2 84.53(7) . . ?
O14 MG1 C9 144.57(9) . . ?
O12 MG1 C9 117.11(9) . . ?
O5 MG1 C9 85.65(8) . . ?
O3 MG1 C9 30.86(8) . . ?
O8 MG1 C9 84.58(8) . . ?
O2 MG1 C9 30.55(8) . . ?
O14 MG1 MG2 139.76(7) . . ?
O12 MG1 MG2 44.89(5) . . ?
O5 MG1 MG2 104.00(6) . . ?
O3 MG1 MG2 42.52(5) . . ?
O8 MG1 MG2 79.31(6) . . ?
O2 MG1 MG2 102.94(6) . . ?
C9 MG1 MG2 72.93(6) . . ?
O6 MG2 O11 95.59(8) . . ?
O6 MG2 O9 97.35(8) . . ?
O11 MG2 O9 166.04(8) . . ?
O6 MG2 O13 92.26(9) . . ?
O11 MG2 O13 90.01(8) . . ?
O9 MG2 O13 84.27(8) . . ?
O6 MG2 O3 169.28(9) . . ?
O11 MG2 O3 82.01(8) . . ?
O9 MG2 O3 86.20(8) . . ?
O13 MG2 O3 98.17(8) . . ?
O6 MG2 O12 87.79(8) . . ?
O11 MG2 O12 101.83(8) . . ?
O9 MG2 O12 83.92(7) . . ?
O13 MG2 O12 168.10(8) . . ?
O3 MG2 O12 82.52(7) . . ?
O6 MG2 MG1 127.77(7) . . ?
O11 MG2 MG1 100.05(6) . . ?
O9 MG2 MG1 75.99(6) . . ?
O13 MG2 MG1 136.81(7) . . ?
O3 MG2 MG1 43.29(5) . . ?
O12 MG2 MG1 40.31(5) . . ?
C3 O1 C2 117.6(2) . . ?
C9 O2 MG1 88.80(15) . . ?
C9 O3 MG2 167.64(17) . . ?
C9 O3 MG1 89.02(15) . . ?
MG2 O3 MG1 94.20(7) . . ?
C11 O4 C10 119.7(2) . . ?
C17 O5 MG1 143.79(18) . . ?
C17 O6 MG2 162.55(19) 5_756 . ?
C19 O7 C18 120.3(2) . . ?
C25 O8 MG1 123.49(17) . . ?
C25 O9 MG2 134.83(17) . . ?
C27 O10 C26 118.1(2) . . ?
C33 O11 MG2 136.67(17) . . ?
C33 O12 MG1 133.45(16) 5_756 . ?
C33 O12 MG2 131.73(16) 5_756 . ?
MG1 O12 MG2 94.80(8) . . ?
C2 C1 C26 109.3(2) . 4_755 ?
C2 C1 C18 109.3(2) . 5_766 ?
C26 C1 C18 108.9(2) 4_755 5_766 ?
C2 C1 C10 109.0(2) . 4_755 ?
C26 C1 C10 112.0(2) 4_755 4_755 ?
C18 C1 C10 108.3(2) 5_766 4_755 ?
O1 C2 C1 107.6(2) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C8 123.8(2) . . ?
O1 C3 C4 115.8(2) . . ?
C8 C3 C4 120.4(2) . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.6(2) . . ?
C7 C6 C9 120.4(2) . . ?
C5 C6 C9 121.0(2) . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 119.3(3) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
O2 C9 O3 120.7(2) . . ?
O2 C9 C6 120.2(2) . . ?
O3 C9 C6 119.0(2) . . ?
O2 C9 MG1 60.65(13) . . ?
O3 C9 MG1 60.12(13) . . ?
C6 C9 MG1 176.70(18) . . ?
O4 C10 C1 112.1(2) . 4_745 ?
O4 C10 H10A 109.2 . . ?
C1 C10 H10A 109.2 4_745 . ?
O4 C10 H10B 109.2 . . ?
C1 C10 H10B 109.2 4_745 . ?
H10A C10 H10B 107.9 . . ?
O4 C11 C12 124.5(2) . . ?
O4 C11 C16 114.9(2) . . ?
C12 C11 C16 120.5(2) . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 C17 119.5(2) . . ?
C15 C14 C17 121.4(2) . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O6 C17 O5 126.3(2) 5_756 . ?
O6 C17 C14 115.5(2) 5_756 . ?
O5 C17 C14 118.2(2) . . ?
O7 C18 C1 106.3(2) . 5_766 ?
O7 C18 H18A 110.5 . . ?
C1 C18 H18A 110.5 5_766 . ?
O7 C18 H18B 110.5 . . ?
C1 C18 H18B 110.5 5_766 . ?
H18A C18 H18B 108.7 . . ?
O7 C19 C24 114.2(2) . . ?
O7 C19 C20 125.4(2) . . ?
C24 C19 C20 120.4(2) . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 118.3(2) . . ?
C21 C22 C25 122.9(2) . . ?
C23 C22 C25 118.8(2) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O9 C25 O8 125.5(2) . . ?
O9 C25 C22 116.1(2) . . ?
O8 C25 C22 118.4(2) . . ?
O10 C26 C1 109.5(2) . 4_745 ?
O10 C26 H26A 109.8 . . ?
C1 C26 H26A 109.8 4_745 . ?
O10 C26 H26B 109.8 . . ?
C1 C26 H26B 109.8 4_745 . ?
H26A C26 H26B 108.2 . . ?
O10 C27 C32 124.8(2) . . ?
O10 C27 C28 115.5(2) . . ?
C32 C27 C28 119.7(2) . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 118.1(2) . . ?
C31 C30 C33 119.4(2) . . ?
C29 C30 C33 122.4(2) . . ?
C30 C31 C32 121.6(2) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C31 119.2(2) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
O11 C33 O12 124.4(2) . 5_756 ?
O11 C33 C30 116.9(2) . . ?
O12 C33 C30 118.6(2) 5_756 . ?
N1 C34 O14 129.6(5) . . ?
N1 C34 C35 110.2(4) . . ?
O14 C34 C35 120.2(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 O14 MG1 141.4(3) . . ?
C34 N1 C37 134.2(5) . . ?
C34 N1 C36 108.3(4) . . ?
C37 N1 C36 117.4(4) . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C38 N2 121.8(4) . . ?
O15 C38 C39 120.8(4) . . ?
N2 C38 C39 117.4(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 N2 C40 125.9(4) . . ?
C38 N2 C41 118.4(4) . . ?
C40 N2 C41 115.6(4) . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
C3 O1 C2 C1 177.7(2) . . . . ?
C26 C1 C2 O1 178.6(2) 4_755 . . . ?
C18 C1 C2 O1 -62.3(3) 5_766 . . . ?
C10 C1 C2 O1 55.9(3) 4_755 . . . ?
C2 O1 C3 C8 -6.8(4) . . . . ?
C2 O1 C3 C4 174.2(2) . . . . ?
O1 C3 C4 C5 -179.3(2) . . . . ?
C8 C3 C4 C5 1.7(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C4 C5 C6 C9 -178.5(2) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C9 C6 C7 C8 179.3(3) . . . . ?
O1 C3 C8 C7 -179.9(3) . . . . ?
C4 C3 C8 C7 -1.0(4) . . . . ?
C6 C7 C8 C3 -0.5(5) . . . . ?
MG1 O2 C9 O3 -2.7(2) . . . . ?
MG1 O2 C9 C6 176.3(2) . . . . ?
MG2 O3 C9 O2 -102.5(8) . . . . ?
MG1 O3 C9 O2 2.8(2) . . . . ?
MG2 O3 C9 C6 78.4(9) . . . . ?
MG1 O3 C9 C6 -176.3(2) . . . . ?
MG2 O3 C9 MG1 -105.3(8) . . . . ?
C7 C6 C9 O2 -6.7(4) . . . . ?
C5 C6 C9 O2 171.5(2) . . . . ?
C7 C6 C9 O3 172.4(2) . . . . ?
C5 C6 C9 O3 -9.4(4) . . . . ?
C11 O4 C10 C1 -91.6(3) . . . 4_745 ?
C10 O4 C11 C12 -29.5(4) . . . . ?
C10 O4 C11 C16 153.1(2) . . . . ?
O4 C11 C12 C13 -179.2(2) . . . . ?
C16 C11 C12 C13 -1.9(4) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C12 C13 C14 C17 -177.3(2) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C17 C14 C15 C16 177.8(2) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
O4 C11 C16 C15 180.0(2) . . . . ?
C12 C11 C16 C15 2.4(4) . . . . ?
MG1 O5 C17 O6 22.7(5) . . . 5_756 ?
MG1 O5 C17 C14 -159.0(2) . . . . ?
C13 C14 C17 O6 -6.3(3) . . . 5_756 ?
C15 C14 C17 O6 174.5(2) . . . 5_756 ?
C13 C14 C17 O5 175.2(2) . . . . ?
C15 C14 C17 O5 -4.0(4) . . . . ?
C19 O7 C18 C1 -166.2(2) . . . 5_766 ?
C18 O7 C19 C24 -177.0(2) . . . . ?
C18 O7 C19 C20 3.4(4) . . . . ?
O7 C19 C20 C21 179.3(3) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C20 C21 C22 C25 -178.6(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C25 C22 C23 C24 179.8(2) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
O7 C19 C24 C23 -178.1(3) . . . . ?
C20 C19 C24 C23 1.5(4) . . . . ?
MG2 O9 C25 O8 -0.8(4) . . . . ?
MG2 O9 C25 C22 178.86(16) . . . . ?
MG1 O8 C25 O9 10.1(4) . . . . ?
MG1 O8 C25 C22 -169.62(16) . . . . ?
C21 C22 C25 O9 173.6(2) . . . . ?
C23 C22 C25 O9 -6.3(3) . . . . ?
C21 C22 C25 O8 -6.7(4) . . . . ?
C23 C22 C25 O8 173.4(2) . . . . ?
C27 O10 C26 C1 -156.4(2) . . . 4_745 ?
C26 O10 C27 C32 -3.2(4) . . . . ?
C26 O10 C27 C28 174.6(2) . . . . ?
O10 C27 C28 C29 -171.5(2) . . . . ?
C32 C27 C28 C29 6.4(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C31 -4.6(4) . . . . ?
C28 C29 C30 C33 171.6(2) . . . . ?
C29 C30 C31 C32 4.3(4) . . . . ?
C33 C30 C31 C32 -172.1(2) . . . . ?
O10 C27 C32 C31 170.9(2) . . . . ?
C28 C27 C32 C31 -6.8(4) . . . . ?
C30 C31 C32 C27 1.4(4) . . . . ?
MG2 O11 C33 O12 -26.2(4) . . . 5_756 ?
MG2 O11 C33 C30 150.66(19) . . . . ?
C31 C30 C33 O11 -23.2(3) . . . . ?
C29 C30 C33 O11 160.6(2) . . . . ?
C31 C30 C33 O12 153.8(2) . . . 5_756 ?
C29 C30 C33 O12 -22.3(4) . . . 5_756 ?
N1 C34 O14 MG1 163.5(3) . . . . ?
C35 C34 O14 MG1 -16.7(5) . . . . ?
O14 C34 N1 C37 177.3(4) . . . . ?
C35 C34 N1 C37 -2.6(6) . . . . ?
O14 C34 N1 C36 -1.4(5) . . . . ?
C35 C34 N1 C36 178.7(3) . . . . ?
O15 C38 N2 C40 177.4(4) . . . . ?
C39 C38 N2 C40 -1.5(6) . . . . ?
O15 C38 N2 C41 -6.3(6) . . . . ?
C39 C38 N2 C41 174.8(4) . . . . ?

_refine_diff_density_max         1.678
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.077



# start Validation Reply Form

_vrf_PLAT097_shelx               
;
RESPONSE: This alert is generated because there is a large amount of disorder
in the structure.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_ca_140_220k_a
_database_code_depnum_ccdc_archive 'CCDC 1586997'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2018-02-09 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         ?
_chemical_formula_sum            'C86 H97 Ca4 N5 O31'
_chemical_formula_weight         1857.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0076 0.0040
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0132 0.0074
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Ca Ca 0.2552 0.3638
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   11.1690(6)
_cell_length_b                   24.2978(13)
_cell_length_c                   33.4201(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9069.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9647
_cell_measurement_theta_min      2.1880
_cell_measurement_theta_max      30.3255

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             3904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.402
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            64501
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_max         30.389
_diffrn_reflns_theta_full        27.706
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10562
_reflns_number_gt                9504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'Bruker SHELXTL 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were placed
 geometrically except for the methyl groups which were found in the difference map
 then constrained refined using a riding model.
 On the water molecule were found in the difference map then restrained refined
 using a riding model.

 Geometrical and displacement parameter restraints were used to model the solvent
 molecules

 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+8.2424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10562
_refine_ls_number_parameters     612
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.060
_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
Ca1 Ca 0.0000 0.04476(3) 0.2500 0.02031(18) Uani 1 2 d S T P . .
Ca2 Ca 0.5000 0.11872(5) 0.7500 0.0380(2) Uani 1 2 d S T P . .
Ca3 Ca 0.20537(6) 0.49899(3) 0.71014(2) 0.02263(14) Uani 1 1 d . . . . .
O1W O -0.0016(3) 0.49715(14) 0.70217(9) 0.0474(7) Uani 1 1 d D . . . .
H1OA H -0.047(4) 0.479(2) 0.7171(14) 0.071 Uiso 1 1 d D U . . .
H1OB H -0.034(4) 0.5204(18) 0.6870(14) 0.071 Uiso 1 1 d D U . . .
C1 C 0.5015(3) 0.27382(12) 0.46464(8) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.4722(2) 0.21297(12) 0.41001(8) 0.0400(7) Uani 1 1 d . . . . .
C2 C 0.4080(3) 0.24618(15) 0.43779(10) 0.0306(7) Uani 1 1 d . . . . .
H2A H 0.3537 0.2234 0.4538 0.037 Uiso 1 1 calc R U . . .
H2B H 0.3606 0.2740 0.4236 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4121(3) 0.18898(15) 0.37888(11) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.4827(3) 0.15537(17) 0.35521(12) 0.0396(9) Uani 1 1 d . . . . .
H4A H 0.5647 0.1514 0.3609 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4332(4) 0.12772(18) 0.32332(13) 0.0415(10) Uani 1 1 d . . . . .
H5A H 0.4822 0.1053 0.3073 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3122(3) 0.13234(15) 0.31449(10) 0.0282(7) Uani 1 1 d . . . . .
O7 O 0.5152(2) 0.33727(12) 0.51932(7) 0.0362(6) Uani 1 1 d . . . . .
C7 C 0.2435(3) 0.16794(16) 0.33745(12) 0.0337(8) Uani 1 1 d . . . . .
H7A H 0.1623 0.1730 0.3311 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2923(4) 0.19626(16) 0.36972(11) 0.0355(8) Uani 1 1 d . . . . .
H8A H 0.2446 0.2201 0.3851 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2567(3) 0.09773(15) 0.28194(10) 0.0286(7) Uani 1 1 d . . . . .
O2 O 0.1458(2) 0.10243(11) 0.27575(8) 0.0349(6) Uani 1 1 d . . . . .
O3 O 0.3248(2) 0.06512(11) 0.26299(7) 0.0334(6) Uani 1 1 d . . . . .
O4 O 0.4898(3) 0.21642(14) 0.52212(9) 0.0499(8) Uani 1 1 d . . . . .
C10 C 0.5688(3) 0.23168(15) 0.49013(10) 0.0301(7) Uani 1 1 d . . . . .
H10A H 0.5898 0.1994 0.4740 0.036 Uiso 1 1 calc R U . . .
H10B H 0.6426 0.2478 0.5008 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5390(4) 0.19049(18) 0.55462(11) 0.0377(9) Uani 1 1 d . . . . .
C12 C 0.6256(4) 0.1502(2) 0.55162(12) 0.0476(11) Uani 1 1 d . . . . .
H12A H 0.6600 0.1419 0.5267 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6617(4) 0.1219(2) 0.58601(12) 0.0445(10) Uani 1 1 d . . . . .
H13A H 0.7213 0.0947 0.5842 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6108(4) 0.13363(16) 0.62239(11) 0.0354(8) Uani 1 1 d . . . . .
C15 C 0.5270(4) 0.17579(18) 0.62517(12) 0.0439(10) Uani 1 1 d . . . . .
H15A H 0.4942 0.1850 0.6502 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4916(5) 0.20438(19) 0.59130(12) 0.0465(10) Uani 1 1 d . . . . .
H16A H 0.4355 0.2331 0.5934 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6363(4) 0.09938(18) 0.65872(12) 0.0402(9) Uani 1 1 d . . . . .
O5 O 0.5674(4) 0.10612(18) 0.68824(9) 0.0682(11) Uani 1 1 d . . . . .
O6 O 0.7181(3) 0.06436(14) 0.65765(10) 0.0520(8) Uani 1 1 d . . . . .
C18 C 0.4331(3) 0.31413(15) 0.49122(9) 0.0284(7) Uani 1 1 d . . . . .
H18A H 0.3975 0.3433 0.4749 0.034 Uiso 1 1 calc R U . . .
H18B H 0.3686 0.2949 0.5054 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4661(3) 0.36009(15) 0.55309(10) 0.0302(7) Uani 1 1 d . . . . .
C20 C 0.5462(4) 0.37597(19) 0.58270(12) 0.0398(9) Uani 1 1 d . . . . .
H20A H 0.6289 0.3714 0.5788 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5036(4) 0.39870(17) 0.61812(10) 0.0376(8) Uani 1 1 d . . . . .
H21A H 0.5580 0.4100 0.6380 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3829(3) 0.40483(15) 0.62436(10) 0.0294(7) Uani 1 1 d . . . . .
C23 C 0.3040(4) 0.38907(19) 0.59463(11) 0.0402(9) Uani 1 1 d . . . . .
H23A H 0.2212 0.3927 0.5989 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3449(4) 0.36806(19) 0.55862(11) 0.0387(9) Uani 1 1 d . . . . .
H24A H 0.2906 0.3593 0.5381 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3320(3) 0.42808(15) 0.66212(10) 0.0295(7) Uani 1 1 d . . . . .
O8 O 0.3996(2) 0.45131(10) 0.68756(7) 0.0311(5) Uani 1 1 d . . . . .
O9 O 0.2205(3) 0.42549(13) 0.66676(8) 0.0429(7) Uani 1 1 d . . . . .
O10 O 0.5247(3) 0.33914(13) 0.41334(8) 0.0431(7) Uani 1 1 d . . . . .
C26 C 0.5934(3) 0.30415(15) 0.43871(10) 0.0281(7) Uani 1 1 d . . . . .
H26A H 0.6480 0.3258 0.4554 0.034 Uiso 1 1 calc R U . . .
H26B H 0.6404 0.2780 0.4228 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5779(3) 0.36241(16) 0.38076(11) 0.0337(8) Uani 1 1 d . . . . .
C28 C 0.4991(4) 0.38856(17) 0.35460(12) 0.0430(9) Uani 1 1 d . . . . .
H28A H 0.4165 0.3888 0.3599 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5429(3) 0.41397(18) 0.32104(12) 0.0375(9) Uani 1 1 d . . . . .
H29A H 0.4900 0.4320 0.3035 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6653(3) 0.41333(15) 0.31263(10) 0.0288(7) Uani 1 1 d . . . . .
C31 C 0.7423(3) 0.38701(17) 0.33877(11) 0.0357(8) Uani 1 1 d . . . . .
H31A H 0.8247 0.3862 0.3331 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7002(4) 0.36172(18) 0.37323(11) 0.0388(9) Uani 1 1 d . . . . .
H32A H 0.7534 0.3445 0.3911 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7114(3) 0.44053(13) 0.27610(9) 0.0245(6) Uani 1 1 d . . . . .
O11 O 0.8189(2) 0.43379(10) 0.26522(7) 0.0295(5) Uani 1 1 d . . . . .
O12 O 0.6409(2) 0.47093(9) 0.25587(7) 0.0266(5) Uani 1 1 d . . . . .
O1S O 0.6195(4) 0.19109(16) 0.76580(18) 0.0900(16) Uani 1 1 d D U . . .
C1S C 0.7091(7) 0.2194(2) 0.7625(2) 0.090(2) Uani 1 1 d D U . . .
C2S C 0.8179(8) 0.1985(3) 0.7351(3) 0.110(3) Uani 1 1 d D U . . .
H2S1 H 0.7957 0.1643 0.7221 0.165 Uiso 1 1 calc R U . . .
H2S2 H 0.8880 0.1924 0.7517 0.165 Uiso 1 1 calc R U . . .
H2S3 H 0.8360 0.2260 0.7150 0.165 Uiso 1 1 calc R U . . .
N1S N 0.7259(7) 0.2637(3) 0.7788(2) 0.114(2) Uani 1 1 d D U . . .
C3S C 0.8388(9) 0.2943(3) 0.7795(3) 0.129(4) Uani 1 1 d D U . . .
H3S1 H 0.9035 0.2698 0.7870 0.194 Uiso 1 1 calc R U . . .
H3S2 H 0.8331 0.3240 0.7988 0.194 Uiso 1 1 calc R U . . .
H3S3 H 0.8545 0.3095 0.7532 0.194 Uiso 1 1 calc R U . . .
C4S C 0.6199(11) 0.2849(4) 0.8032(3) 0.135(4) Uani 1 1 d D U . . .
H4S1 H 0.5582 0.2569 0.8043 0.203 Uiso 1 1 calc R U . . .
H4S2 H 0.5881 0.3179 0.7907 0.203 Uiso 1 1 calc R U . . .
H4S3 H 0.6463 0.2935 0.8301 0.203 Uiso 1 1 calc R U . . .
O2S O 0.5590(6) 0.0870(4) 0.4640(2) 0.130(2) Uani 1 1 d D U . . .
C5S C 0.4518(8) 0.0694(4) 0.4588(2) 0.096(2) Uani 1 1 d D U . . .
C6S C 0.3520(9) 0.0925(5) 0.4835(4) 0.153(5) Uani 1 1 d D U . . .
H6S1 H 0.3804 0.0993 0.5105 0.230 Uiso 1 1 calc R U . . .
H6S2 H 0.2864 0.0664 0.4843 0.230 Uiso 1 1 calc R U . . .
H6S3 H 0.3246 0.1267 0.4718 0.230 Uiso 1 1 calc R U . . .
N2S N 0.4274(5) 0.0333(2) 0.43169(17) 0.0786(14) Uani 1 1 d D U . . .
C7S C 0.3069(10) 0.0202(5) 0.4167(4) 0.175(5) Uani 1 1 d D U . . .
H7S1 H 0.2811 -0.0147 0.4277 0.263 Uiso 1 1 calc R U . . .
H7S2 H 0.3087 0.0179 0.3878 0.263 Uiso 1 1 calc R U . . .
H7S3 H 0.2516 0.0489 0.4249 0.263 Uiso 1 1 calc R U . . .
C8S C 0.5249(9) 0.0138(4) 0.4059(3) 0.139(4) Uani 1 1 d D U . . .
H8S1 H 0.5685 0.0451 0.3953 0.208 Uiso 1 1 calc R U . . .
H8S2 H 0.4918 -0.0074 0.3839 0.208 Uiso 1 1 calc R U . . .
H8S3 H 0.5788 -0.0092 0.4213 0.208 Uiso 1 1 calc R U . . .
O3S O 0.6139(8) 0.5061(15) 0.4931(8) 0.105(6) Uani 0.5 1 d D U P A -1
C9S C 0.5058(12) 0.4949(6) 0.4864(3) 0.079(3) Uani 0.5 1 d D U P A -1
C10S C 0.456(2) 0.4765(10) 0.4455(5) 0.081(5) Uani 0.5 1 d D U P A -1
H10C H 0.5156 0.4838 0.4249 0.122 Uiso 0.5 1 calc R U P A -1
H10D H 0.3837 0.4968 0.4396 0.122 Uiso 0.5 1 calc R U P A -1
H10E H 0.4391 0.4374 0.4462 0.122 Uiso 0.5 1 calc R U P A -1
N3S N 0.4226(10) 0.5075(6) 0.5121(3) 0.078(3) Uani 0.5 1 d D U P A -1
C11S C 0.2948(11) 0.4995(17) 0.5069(10) 0.107(7) Uani 0.5 1 d D U P A -1
H11A H 0.2810 0.4734 0.4854 0.160 Uiso 0.5 1 calc R U P A -1
H11B H 0.2574 0.5344 0.5002 0.160 Uiso 0.5 1 calc R U P A -1
H11C H 0.2605 0.4854 0.5315 0.160 Uiso 0.5 1 calc R U P A -1
C12S C 0.481(3) 0.5333(14) 0.5480(7) 0.129(10) Uani 0.5 1 d D U P A -1
H12B H 0.5453 0.5099 0.5573 0.194 Uiso 0.5 1 calc R U P A -1
H12C H 0.4218 0.5375 0.5692 0.194 Uiso 0.5 1 calc R U P A -1
H12D H 0.5123 0.5691 0.5408 0.194 Uiso 0.5 1 calc R U P A -1


_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
Ca1 O2 2.314(2) . ?
Ca1 O2 2.314(2) 3 ?
Ca1 O8 2.371(2) 8_456 ?
Ca1 O8 2.371(2) 6_554 ?
Ca1 O12 2.395(2) 7_545 ?
Ca1 O12 2.395(2) 5_445 ?
Ca1 Ca3 3.7059(7) 8_456 ?
Ca1 Ca3 3.7059(7) 6_554 ?
Ca2 O5 2.218(3) 3_656 ?
Ca2 O5 2.218(3) . ?
Ca2 O1S 2.270(4) 3_656 ?
Ca2 O1S 2.270(4) . ?
Ca2 O11 2.445(2) 8_456 ?
Ca2 O11 2.445(2) 6_655 ?
Ca2 Ca3 3.9368(11) 7_546 ?
Ca2 Ca3 3.9368(11) 5_545 ?
Ca3 O9 2.307(3) . ?
Ca3 O1W 2.327(3) . ?
Ca3 O6 2.371(3) 5_455 ?
Ca3 O3 2.379(2) 6 ?
Ca3 O12 2.412(2) 2_665 ?
Ca3 O11 2.476(2) 2_665 ?
Ca3 O8 2.572(3) . ?
Ca3 C25 2.747(3) . ?
Ca3 C33 2.808(3) 2_665 ?
Ca3 C17 3.082(4) 5_455 ?
Ca3 O5 3.112(4) 5_455 ?
Ca3 Ca1 3.7059(7) 6 ?
O1W H1OA 0.845(14) . ?
O1W H1OB 0.840(14) . ?
C1 C18 1.527(5) . ?
C1 C10 1.529(5) . ?
C1 C26 1.532(5) . ?
C1 C2 1.533(5) . ?
O1 C3 1.368(4) . ?
O1 C2 1.424(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.384(5) . ?
C3 C8 1.384(5) . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9400 . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9400 . ?
C6 C7 1.388(5) . ?
C6 C9 1.509(4) . ?
O7 C19 1.372(4) . ?
O7 C18 1.428(4) . ?
C7 C8 1.391(5) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 O2 1.260(4) . ?
C9 O3 1.268(4) . ?
O3 Ca3 2.379(2) 6_554 ?
O4 C11 1.370(4) . ?
O4 C10 1.435(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C16 1.377(6) . ?
C11 C12 1.379(6) . ?
C12 C13 1.399(5) . ?
C12 H12A 0.9400 . ?
C13 C14 1.372(6) . ?
C13 H13A 0.9400 . ?
C14 C15 1.390(6) . ?
C14 C17 1.499(5) . ?
C15 C16 1.386(6) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C17 O6 1.249(6) . ?
C17 O5 1.262(6) . ?
C17 Ca3 3.082(4) 5_545 ?
O5 Ca3 3.112(4) 5_545 ?
O6 Ca3 2.371(3) 5_545 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C24 1.380(5) . ?
C19 C20 1.389(5) . ?
C20 C21 1.390(5) . ?
C20 H20A 0.9400 . ?
C21 C22 1.373(6) . ?
C21 H21A 0.9400 . ?
C22 C23 1.382(5) . ?
C22 C25 1.495(4) . ?
C23 C24 1.385(5) . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?
C25 O9 1.256(5) . ?
C25 O8 1.269(4) . ?
O8 Ca1 2.371(2) 6 ?
O10 C27 1.363(4) . ?
O10 C26 1.425(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C32 1.389(6) . ?
C27 C28 1.394(5) . ?
C28 C29 1.371(5) . ?
C28 H28A 0.9400 . ?
C29 C30 1.395(5) . ?
C29 H29A 0.9400 . ?
C30 C31 1.382(5) . ?
C30 C33 1.481(4) . ?
C31 C32 1.387(5) . ?
C31 H31A 0.9400 . ?
C32 H32A 0.9400 . ?
C33 O11 1.265(4) . ?
C33 O12 1.273(4) . ?
C33 Ca3 2.808(3) 2_664 ?
O11 Ca2 2.445(2) 6_654 ?
O11 Ca3 2.476(2) 2_664 ?
O12 Ca1 2.395(2) 5 ?
O12 Ca3 2.412(2) 2_664 ?
O1S C1S 1.220(8) . ?
C1S N1S 1.219(9) . ?
C1S C2S 1.605(11) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C2S H2S3 0.9700 . ?
N1S C3S 1.464(10) . ?
N1S C4S 1.528(12) . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
C3S H3S3 0.9700 . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C4S H4S3 0.9700 . ?
O2S C5S 1.283(10) . ?
C5S N2S 1.291(9) . ?
C5S C6S 1.496(11) . ?
C6S H6S1 0.9700 . ?
C6S H6S2 0.9700 . ?
C6S H6S3 0.9700 . ?
N2S C8S 1.467(9) . ?
N2S C7S 1.470(11) . ?
C7S H7S1 0.9700 . ?
C7S H7S2 0.9700 . ?
C7S H7S3 0.9700 . ?
C8S H8S1 0.9700 . ?
C8S H8S2 0.9700 . ?
C8S H8S3 0.9700 . ?
O3S C9S 1.258(15) . ?
C9S N3S 1.304(13) . ?
C9S C10S 1.538(18) . ?
C10S H10C 0.9700 . ?
C10S H10D 0.9700 . ?
C10S H10E 0.9700 . ?
N3S C11S 1.451(15) . ?
N3S C12S 1.50(2) . ?
C11S H11A 0.9700 . ?
C11S H11B 0.9700 . ?
C11S H11C 0.9700 . ?
C12S H12B 0.9700 . ?
C12S H12C 0.9700 . ?
C12S H12D 0.9700 . ?

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
O2 Ca1 O2 105.48(14) . 3 ?
O2 Ca1 O8 88.93(9) . 8_456 ?
O2 Ca1 O8 88.28(9) 3 8_456 ?
O2 Ca1 O8 88.28(9) . 6_554 ?
O2 Ca1 O8 88.93(9) 3 6_554 ?
O8 Ca1 O8 175.39(13) 8_456 6_554 ?
O2 Ca1 O12 161.19(9) . 7_545 ?
O2 Ca1 O12 87.74(9) 3 7_545 ?
O8 Ca1 O12 77.96(8) 8_456 7_545 ?
O8 Ca1 O12 105.60(8) 6_554 7_545 ?
O2 Ca1 O12 87.74(9) . 5_445 ?
O2 Ca1 O12 161.19(9) 3 5_445 ?
O8 Ca1 O12 105.60(8) 8_456 5_445 ?
O8 Ca1 O12 77.96(8) 6_554 5_445 ?
O12 Ca1 O12 82.96(11) 7_545 5_445 ?
O2 Ca1 Ca3 131.68(7) . 8_456 ?
O2 Ca1 Ca3 71.49(7) 3 8_456 ?
O8 Ca1 Ca3 43.54(6) 8_456 8_456 ?
O8 Ca1 Ca3 138.41(6) 6_554 8_456 ?
O12 Ca1 Ca3 39.73(5) 7_545 8_456 ?
O12 Ca1 Ca3 109.83(6) 5_445 8_456 ?
O2 Ca1 Ca3 71.48(7) . 6_554 ?
O2 Ca1 Ca3 131.68(7) 3 6_554 ?
O8 Ca1 Ca3 138.41(6) 8_456 6_554 ?
O8 Ca1 Ca3 43.54(6) 6_554 6_554 ?
O12 Ca1 Ca3 109.83(6) 7_545 6_554 ?
O12 Ca1 Ca3 39.73(5) 5_445 6_554 ?
Ca3 Ca1 Ca3 146.66(3) 8_456 6_554 ?
O5 Ca2 O5 164.1(2) 3_656 . ?
O5 Ca2 O1S 97.11(19) 3_656 3_656 ?
O5 Ca2 O1S 95.17(18) . 3_656 ?
O5 Ca2 O1S 95.17(18) 3_656 . ?
O5 Ca2 O1S 97.11(19) . . ?
O1S Ca2 O1S 78.4(2) 3_656 . ?
O5 Ca2 O11 80.83(12) 3_656 8_456 ?
O5 Ca2 O11 90.88(13) . 8_456 ?
O1S Ca2 O11 82.49(12) 3_656 8_456 ?
O1S Ca2 O11 159.89(13) . 8_456 ?
O5 Ca2 O11 90.88(13) 3_656 6_655 ?
O5 Ca2 O11 80.83(12) . 6_655 ?
O1S Ca2 O11 159.89(13) 3_656 6_655 ?
O1S Ca2 O11 82.49(12) . 6_655 ?
O11 Ca2 O11 117.10(12) 8_456 6_655 ?
O5 Ca2 Ca3 52.08(11) 3_656 7_546 ?
O5 Ca2 Ca3 114.24(12) . 7_546 ?
O1S Ca2 Ca3 107.97(12) 3_656 7_546 ?
O1S Ca2 Ca3 146.76(15) . 7_546 ?
O11 Ca2 Ca3 37.14(5) 8_456 7_546 ?
O11 Ca2 Ca3 91.50(7) 6_655 7_546 ?
O5 Ca2 Ca3 114.25(12) 3_656 5_545 ?
O5 Ca2 Ca3 52.08(11) . 5_545 ?
O1S Ca2 Ca3 146.75(15) 3_656 5_545 ?
O1S Ca2 Ca3 107.97(11) . 5_545 ?
O11 Ca2 Ca3 91.50(7) 8_456 5_545 ?
O11 Ca2 Ca3 37.14(5) 6_655 5_545 ?
Ca3 Ca2 Ca3 84.72(3) 7_546 5_545 ?
O9 Ca3 O1W 89.20(11) . . ?
O9 Ca3 O6 92.83(12) . 5_455 ?
O1W Ca3 O6 89.31(11) . 5_455 ?
O9 Ca3 O3 88.28(11) . 6 ?
O1W Ca3 O3 86.09(10) . 6 ?
O6 Ca3 O3 175.26(11) 5_455 6 ?
O9 Ca3 O12 125.50(10) . 2_665 ?
O1W Ca3 O12 141.75(10) . 2_665 ?
O6 Ca3 O12 102.89(10) 5_455 2_665 ?
O3 Ca3 O12 80.13(9) 6 2_665 ?
O9 Ca3 O11 170.46(10) . 2_665 ?
O1W Ca3 O11 89.38(10) . 2_665 ?
O6 Ca3 O11 96.59(11) 5_455 2_665 ?
O3 Ca3 O11 82.21(8) 6 2_665 ?
O12 Ca3 O11 53.61(8) 2_665 2_665 ?
O9 Ca3 O8 53.49(9) . . ?
O1W Ca3 O8 142.68(10) . . ?
O6 Ca3 O8 91.94(11) 5_455 . ?
O3 Ca3 O8 92.42(9) 6 . ?
O12 Ca3 O8 73.87(8) 2_665 . ?
O11 Ca3 O8 127.41(8) 2_665 . ?
O9 Ca3 C25 27.03(11) . . ?
O1W Ca3 C25 115.62(11) . . ?
O6 Ca3 C25 87.53(12) 5_455 . ?
O3 Ca3 C25 95.50(10) 6 . ?
O12 Ca3 C25 101.18(10) 2_665 . ?
O11 Ca3 C25 154.77(10) 2_665 . ?
O8 Ca3 C25 27.36(9) . . ?
O9 Ca3 C33 150.98(11) . 2_665 ?
O1W Ca3 C33 115.39(11) . 2_665 ?
O6 Ca3 C33 102.14(11) 5_455 2_665 ?
O3 Ca3 C33 78.85(10) 6 2_665 ?
O12 Ca3 C33 26.90(9) 2_665 2_665 ?
O11 Ca3 C33 26.77(9) 2_665 2_665 ?
O8 Ca3 C33 100.77(9) . 2_665 ?
C25 Ca3 C33 128.07(11) . 2_665 ?
O9 Ca3 C17 106.30(12) . 5_455 ?
O1W Ca3 C17 72.72(11) . 5_455 ?
O6 Ca3 C17 21.90(13) 5_455 5_455 ?
O3 Ca3 C17 153.75(11) 6 5_455 ?
O12 Ca3 C17 106.96(10) 2_665 5_455 ?
O11 Ca3 C17 82.25(10) 2_665 5_455 ?
O8 Ca3 C17 113.81(10) . 5_455 ?
C25 Ca3 C17 107.42(12) . 5_455 ?
C33 Ca3 C17 96.11(10) 2_665 5_455 ?
O9 Ca3 O5 122.42(11) . 5_455 ?
O1W Ca3 O5 59.83(12) . 5_455 ?
O6 Ca3 O5 45.20(11) 5_455 5_455 ?
O3 Ca3 O5 130.71(9) 6 5_455 ?
O12 Ca3 O5 104.35(10) 2_665 5_455 ?
O11 Ca3 O5 64.46(9) 2_665 5_455 ?
O8 Ca3 O5 136.48(9) . 5_455 ?
C25 Ca3 O5 129.95(10) . 5_455 ?
C33 Ca3 O5 84.88(10) 2_665 5_455 ?
C17 Ca3 O5 23.51(10) 5_455 5_455 ?
O9 Ca3 Ca1 86.48(8) . 6 ?
O1W Ca3 Ca1 156.57(8) . 6 ?
O6 Ca3 Ca1 113.87(9) 5_455 6 ?
O3 Ca3 Ca1 70.79(7) 6 6 ?
O12 Ca3 Ca1 39.39(5) 2_665 6 ?
O11 Ca3 Ca1 91.09(6) 2_665 6 ?
O8 Ca3 Ca1 39.42(5) . 6 ?
C25 Ca3 Ca1 64.72(8) . 6 ?
C33 Ca3 Ca1 64.78(7) 2_665 6 ?
C17 Ca3 Ca1 130.52(8) 5_455 6 ?
O5 Ca3 Ca1 139.83(9) 5_455 6 ?
Ca3 O1W H1OA 123(4) . . ?
Ca3 O1W H1OB 119(4) . . ?
H1OA O1W H1OB 117(4) . . ?
C18 C1 C10 110.6(3) . . ?
C18 C1 C26 110.8(3) . . ?
C10 C1 C26 107.9(3) . . ?
C18 C1 C2 106.3(3) . . ?
C10 C1 C2 111.6(3) . . ?
C26 C1 C2 109.6(3) . . ?
C3 O1 C2 119.3(3) . . ?
O1 C2 C1 106.6(3) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C4 114.0(3) . . ?
O1 C3 C8 126.0(3) . . ?
C4 C3 C8 120.0(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C9 121.2(3) . . ?
C5 C6 C9 120.6(3) . . ?
C19 O7 C18 116.3(3) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C3 C8 C7 119.2(3) . . ?
C3 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
O2 C9 O3 124.3(3) . . ?
O2 C9 C6 118.2(3) . . ?
O3 C9 C6 117.5(3) . . ?
C9 O2 Ca1 134.2(2) . . ?
C9 O3 Ca3 134.0(2) . 6_554 ?
C11 O4 C10 117.6(3) . . ?
O4 C10 C1 106.6(3) . . ?
O4 C10 H10A 110.4 . . ?
C1 C10 H10A 110.4 . . ?
O4 C10 H10B 110.4 . . ?
C1 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
O4 C11 C16 116.0(4) . . ?
O4 C11 C12 123.3(4) . . ?
C16 C11 C12 120.5(4) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 C17 121.6(4) . . ?
C15 C14 C17 118.9(4) . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C11 C16 C15 119.6(4) . . ?
C11 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
O6 C17 O5 123.8(4) . . ?
O6 C17 C14 119.6(4) . . ?
O5 C17 C14 116.4(4) . . ?
O6 C17 Ca3 45.07(19) . 5_545 ?
O5 C17 Ca3 79.6(2) . 5_545 ?
C14 C17 Ca3 159.8(3) . 5_545 ?
C17 O5 Ca2 162.2(4) . . ?
C17 O5 Ca3 76.9(3) . 5_545 ?
Ca2 O5 Ca3 93.71(11) . 5_545 ?
C17 O6 Ca3 113.0(3) . 5_545 ?
O7 C18 C1 108.3(3) . . ?
O7 C18 H18A 110.0 . . ?
C1 C18 H18A 110.0 . . ?
O7 C18 H18B 110.0 . . ?
C1 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O7 C19 C24 124.0(3) . . ?
O7 C19 C20 116.2(3) . . ?
C24 C19 C20 119.8(3) . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 C25 122.9(3) . . ?
C23 C22 C25 118.0(3) . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C19 C24 C23 119.5(3) . . ?
C19 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
O9 C25 O8 121.9(3) . . ?
O9 C25 C22 117.5(3) . . ?
O8 C25 C22 120.5(3) . . ?
O9 C25 Ca3 56.57(18) . . ?
O8 C25 Ca3 68.65(18) . . ?
C22 C25 Ca3 157.8(3) . . ?
C25 O8 Ca1 152.7(2) . 6 ?
C25 O8 Ca3 84.0(2) . . ?
Ca1 O8 Ca3 97.04(8) 6 . ?
C25 O9 Ca3 96.4(2) . . ?
C27 O10 C26 119.2(3) . . ?
O10 C26 C1 105.3(3) . . ?
O10 C26 H26A 110.7 . . ?
C1 C26 H26A 110.7 . . ?
O10 C26 H26B 110.7 . . ?
C1 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
O10 C27 C32 124.6(3) . . ?
O10 C27 C28 114.5(3) . . ?
C32 C27 C28 120.9(3) . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 C33 120.7(3) . . ?
C29 C30 C33 120.1(3) . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C31 C32 C27 118.5(3) . . ?
C31 C32 H32A 120.7 . . ?
C27 C32 H32A 120.7 . . ?
O11 C33 O12 120.6(3) . . ?
O11 C33 C30 120.6(3) . . ?
O12 C33 C30 118.8(3) . . ?
O11 C33 Ca3 61.83(16) . 2_664 ?
O12 C33 Ca3 58.96(16) . 2_664 ?
C30 C33 Ca3 174.9(2) . 2_664 ?
C33 O11 Ca2 155.9(2) . 6_654 ?
C33 O11 Ca3 91.41(18) . 2_664 ?
Ca2 O11 Ca3 106.26(9) 6_654 2_664 ?
C33 O12 Ca1 152.2(2) . 5 ?
C33 O12 Ca3 94.14(19) . 2_664 ?
Ca1 O12 Ca3 100.89(8) 5 2_664 ?
C1S O1S Ca2 154.0(6) . . ?
N1S C1S O1S 125.7(9) . . ?
N1S C1S C2S 114.7(7) . . ?
O1S C1S C2S 119.6(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S N1S C3S 126.1(9) . . ?
C1S N1S C4S 114.7(8) . . ?
C3S N1S C4S 119.1(7) . . ?
N1S C3S H3S1 109.5 . . ?
N1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N1S C4S H4S1 109.5 . . ?
N1S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
N1S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O2S C5S N2S 121.2(8) . . ?
O2S C5S C6S 119.8(8) . . ?
N2S C5S C6S 119.0(8) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C5S N2S C8S 118.4(7) . . ?
C5S N2S C7S 125.4(7) . . ?
C8S N2S C7S 114.2(7) . . ?
N2S C7S H7S1 109.5 . . ?
N2S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
N2S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
N2S C8S H8S1 109.5 . . ?
N2S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
N2S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
O3S C9S N3S 121.0(17) . . ?
O3S C9S C10S 124.5(18) . . ?
N3S C9S C10S 113.5(13) . . ?
C9S C10S H10C 109.5 . . ?
C9S C10S H10D 109.5 . . ?
H10C C10S H10D 109.5 . . ?
C9S C10S H10E 109.5 . . ?
H10C C10S H10E 109.5 . . ?
H10D C10S H10E 109.5 . . ?
C9S N3S C11S 126.1(16) . . ?
C9S N3S C12S 108.5(14) . . ?
C11S N3S C12S 125.3(19) . . ?
N3S C11S H11A 109.5 . . ?
N3S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N3S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N3S C12S H12B 109.5 . . ?
N3S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N3S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?

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
C3 O1 C2 C1 -171.5(3) . . . . ?
C18 C1 C2 O1 173.9(3) . . . . ?
C10 C1 C2 O1 -65.5(4) . . . . ?
C26 C1 C2 O1 54.0(4) . . . . ?
C2 O1 C3 C4 -176.7(3) . . . . ?
C2 O1 C3 C8 4.1(6) . . . . ?
O1 C3 C4 C5 178.6(4) . . . . ?
C8 C3 C4 C5 -2.1(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 3.3(7) . . . . ?
C4 C5 C6 C9 -174.2(4) . . . . ?
C5 C6 C7 C8 -3.2(6) . . . . ?
C9 C6 C7 C8 174.3(4) . . . . ?
O1 C3 C8 C7 -178.6(4) . . . . ?
C4 C3 C8 C7 2.3(6) . . . . ?
C6 C7 C8 C3 0.4(6) . . . . ?
C7 C6 C9 O2 0.8(5) . . . . ?
C5 C6 C9 O2 178.2(4) . . . . ?
C7 C6 C9 O3 -178.1(3) . . . . ?
C5 C6 C9 O3 -0.7(6) . . . . ?
O3 C9 O2 Ca1 25.3(6) . . . . ?
C6 C9 O2 Ca1 -153.6(3) . . . . ?
O2 C9 O3 Ca3 0.9(6) . . . 6_554 ?
C6 C9 O3 Ca3 179.7(2) . . . 6_554 ?
C11 O4 C10 C1 -163.4(3) . . . . ?
C18 C1 C10 O4 41.1(4) . . . . ?
C26 C1 C10 O4 162.5(3) . . . . ?
C2 C1 C10 O4 -76.9(4) . . . . ?
C10 O4 C11 C16 142.6(4) . . . . ?
C10 O4 C11 C12 -41.3(6) . . . . ?
O4 C11 C12 C13 -173.4(4) . . . . ?
C16 C11 C12 C13 2.5(7) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C13 C14 C15 -3.1(7) . . . . ?
C12 C13 C14 C17 172.3(4) . . . . ?
C13 C14 C15 C16 2.5(7) . . . . ?
C17 C14 C15 C16 -173.0(4) . . . . ?
O4 C11 C16 C15 173.0(4) . . . . ?
C12 C11 C16 C15 -3.2(7) . . . . ?
C14 C15 C16 C11 0.6(7) . . . . ?
C13 C14 C17 O6 10.4(6) . . . . ?
C15 C14 C17 O6 -174.2(4) . . . . ?
C13 C14 C17 O5 -165.8(4) . . . . ?
C15 C14 C17 O5 9.7(6) . . . . ?
C13 C14 C17 Ca3 -25.8(10) . . . 5_545 ?
C15 C14 C17 Ca3 149.7(7) . . . 5_545 ?
O6 C17 O5 Ca2 50.4(14) . . . . ?
C14 C17 O5 Ca2 -133.7(10) . . . . ?
Ca3 C17 O5 Ca2 59.4(11) 5_545 . . . ?
O6 C17 O5 Ca3 -9.0(4) . . . 5_545 ?
C14 C17 O5 Ca3 167.0(4) . . . 5_545 ?
O5 C17 O6 Ca3 12.6(6) . . . 5_545 ?
C14 C17 O6 Ca3 -163.3(3) . . . 5_545 ?
C19 O7 C18 C1 -159.8(3) . . . . ?
C10 C1 C18 O7 53.5(4) . . . . ?
C26 C1 C18 O7 -66.1(3) . . . . ?
C2 C1 C18 O7 174.8(3) . . . . ?
C18 O7 C19 C24 -8.7(6) . . . . ?
C18 O7 C19 C20 171.8(4) . . . . ?
O7 C19 C20 C21 -179.1(4) . . . . ?
C24 C19 C20 C21 1.4(7) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C20 C21 C22 C23 -1.2(6) . . . . ?
C20 C21 C22 C25 178.9(4) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C25 C22 C23 C24 178.9(4) . . . . ?
O7 C19 C24 C23 176.9(4) . . . . ?
C20 C19 C24 C23 -3.5(7) . . . . ?
C22 C23 C24 C19 3.4(7) . . . . ?
C21 C22 C25 O9 -171.2(4) . . . . ?
C23 C22 C25 O9 8.9(5) . . . . ?
C21 C22 C25 O8 11.3(6) . . . . ?
C23 C22 C25 O8 -168.5(4) . . . . ?
C21 C22 C25 Ca3 120.3(6) . . . . ?
C23 C22 C25 Ca3 -59.6(8) . . . . ?
O9 C25 O8 Ca1 73.9(7) . . . 6 ?
C22 C25 O8 Ca1 -108.8(5) . . . 6 ?
Ca3 C25 O8 Ca1 93.7(5) . . . 6 ?
O9 C25 O8 Ca3 -19.8(4) . . . . ?
C22 C25 O8 Ca3 157.5(3) . . . . ?
O8 C25 O9 Ca3 22.2(4) . . . . ?
C22 C25 O9 Ca3 -155.1(3) . . . . ?
C27 O10 C26 C1 -165.4(3) . . . . ?
C18 C1 C26 O10 -63.7(3) . . . . ?
C10 C1 C26 O10 175.1(3) . . . . ?
C2 C1 C26 O10 53.3(4) . . . . ?
C26 O10 C27 C32 -10.5(6) . . . . ?
C26 O10 C27 C28 170.3(4) . . . . ?
O10 C27 C28 C29 179.2(4) . . . . ?
C32 C27 C28 C29 -0.1(7) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C28 C29 C30 C33 179.5(4) . . . . ?
C29 C30 C31 C32 -0.6(6) . . . . ?
C33 C30 C31 C32 179.5(4) . . . . ?
C30 C31 C32 C27 1.2(7) . . . . ?
O10 C27 C32 C31 179.9(4) . . . . ?
C28 C27 C32 C31 -0.9(7) . . . . ?
C31 C30 C33 O11 9.8(5) . . . . ?
C29 C30 C33 O11 -170.1(4) . . . . ?
C31 C30 C33 O12 -170.0(3) . . . . ?
C29 C30 C33 O12 10.1(5) . . . . ?
O12 C33 O11 Ca2 -132.8(4) . . . 6_654 ?
C30 C33 O11 Ca2 47.4(7) . . . 6_654 ?
Ca3 C33 O11 Ca2 -137.7(6) 2_664 . . 6_654 ?
O12 C33 O11 Ca3 4.9(3) . . . 2_664 ?
C30 C33 O11 Ca3 -174.9(3) . . . 2_664 ?
O11 C33 O12 Ca1 -127.9(4) . . . 5 ?
C30 C33 O12 Ca1 51.9(6) . . . 5 ?
Ca3 C33 O12 Ca1 -122.9(5) 2_664 . . 5 ?
O11 C33 O12 Ca3 -5.1(3) . . . 2_664 ?
C30 C33 O12 Ca3 174.8(3) . . . 2_664 ?
Ca2 O1S C1S N1S 172.1(7) . . . . ?
Ca2 O1S C1S C2S -8.7(15) . . . . ?
O1S C1S N1S C3S 170.9(7) . . . . ?
C2S C1S N1S C3S -8.3(11) . . . . ?
O1S C1S N1S C4S -3.6(12) . . . . ?
C2S C1S N1S C4S 177.2(7) . . . . ?
O2S C5S N2S C8S -1.8(13) . . . . ?
C6S C5S N2S C8S 176.0(9) . . . . ?
O2S C5S N2S C7S -164.5(10) . . . . ?
C6S C5S N2S C7S 13.3(14) . . . . ?
O3S C9S N3S C11S 176(3) . . . . ?
C10S C9S N3S C11S 8(3) . . . . ?
O3S C9S N3S C12S -2(3) . . . . ?
C10S C9S N3S C12S -171(2) . . . . ?

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
O1W H1OA O3 0.845(14) 1.90(2) 2.721(4) 164(5) 8_456
O1W H1OB O5 0.840(14) 2.37(5) 2.797(5) 112(4) 5_455
C28 H28A O6 0.94 2.56 3.365(5) 144.0 8_456
C6S H6S2 O3S 0.97 2.44 3.40(2) 173.5 5_445

_refine_diff_density_max         0.978
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1582903'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H84 N6 O30 Sr4'
_chemical_formula_sum            'C84 H84 N6 O30 Sr4'
_chemical_formula_weight         2008.05

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'
Sr Sr -1.5307 3.2498 '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                   14.287(5)
_cell_length_b                   19.257(5)
_cell_length_c                   19.522(5)
_cell_angle_alpha                65.213(5)
_cell_angle_beta                 73.212(5)
_cell_angle_gamma                75.976(5)
_cell_volume                     4623(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12898
_cell_measurement_theta_min      3.5940
_cell_measurement_theta_max      72.7210

_exptl_crystal_description       polyhedra
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             2044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.376
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            31939
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             16259
_reflns_number_gt                12667
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0753P)²+6.4486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16259
_refine_ls_number_parameters     1129
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.003
_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
SR1 Sr 0.35270(3) 0.73843(2) 0.78317(2) 0.02153(10) Uani 1 1 d . . . . .
SR2 Sr 0.09045(3) 0.79732(2) 0.74533(2) 0.02145(10) Uani 1 1 d . . . . .
SR3 Sr -0.16501(3) 0.74841(2) 0.76310(2) 0.02162(10) Uani 1 1 d . . . . .
SR4 Sr 0.58317(3) 0.83247(2) 0.71845(2) 0.02064(10) Uani 1 1 d . . . . .
N1 N 0.3755(3) 0.4722(2) 0.9471(3) 0.0365(10) Uani 1 1 d . . . . .
N2 N 0.1291(3) 0.5922(2) 0.9601(3) 0.0356(10) Uani 1 1 d . . . . .
N3 N -0.0609(3) 0.9930(2) 0.6025(2) 0.0315(9) Uani 1 1 d . . . . .
N4 N 0.4033(4) 0.9106(3) 0.5385(3) 0.0404(11) Uani 1 1 d . . . . .
N5 N 0.2180(5) 0.9925(3) 0.0030(3) 0.0622(16) Uani 1 1 d . . . . .
O1 O 0.3595(3) 0.7132(2) 0.9218(2) 0.0380(8) Uani 1 1 d . . . . .
O2 O 0.4489(2) 0.80345(19) 0.83436(18) 0.0273(7) Uani 1 1 d . . . . .
O3 O 0.4741(3) 1.2049(3) 0.8550(3) 0.0486(10) Uani 1 1 d . . . . .
O4 O 0.2877(3) 1.1596(2) 0.7929(2) 0.0450(10) Uani 1 1 d . . . . .
O5 O 0.3196(3) 1.3921(2) 0.7165(3) 0.0451(10) Uani 1 1 d . . . . .
O6 O -0.0731(3) 0.6395(2) 0.7143(3) 0.0414(9) Uani 1 1 d . . . . .
O7 O 0.0284(3) 0.69132(19) 0.7386(2) 0.0331(8) Uani 1 1 d . . . . .
O8 O 0.4726(3) 1.3121(3) 0.6199(2) 0.0475(10) Uani 1 1 d . . . . .
O9 O 0.1791(3) 0.8150(2) 0.6046(2) 0.0392(9) Uani 1 1 d . . . . .
O10 O 0.2747(2) 0.73740(19) 0.68601(19) 0.0270(7) Uani 1 1 d . . . . .
O11 O 0.3617(3) 0.5892(2) 0.8479(2) 0.0361(8) Uani 1 1 d . . . . .
O12 O 0.2286(2) 0.85812(18) 0.7597(2) 0.0301(7) Uani 1 1 d . . . . .
O13 O 0.0743(2) 0.9109(2) 0.7885(2) 0.0315(8) Uani 1 1 d . . . . .
O14 O 0.1697(2) 0.70094(19) 0.8578(2) 0.0310(7) Uani 1 1 d . . . . .
O15 O -0.0533(2) 0.86413(19) 0.67168(19) 0.0285(7) Uani 1 1 d . . . . .
O16 O 0.4396(3) 0.8468(2) 0.6574(2) 0.0313(8) Uani 1 1 d . . . . .
O17 O -0.0732(2) 0.77906(18) 0.83817(19) 0.0266(7) Uani 1 1 d . . . . .
O18 O -0.1634(3) 0.6845(2) 0.9120(2) 0.0322(8) Uani 1 1 d . . . . .
O19 O 0.0105(3) 0.7197(2) 1.16031(19) 0.0325(8) Uani 1 1 d . . . . .
O20 O 0.1455(2) 0.86807(18) 1.2000(2) 0.0277(7) Uani 1 1 d . . . . .
O21 O -0.2955(2) 0.85924(18) 0.77897(19) 0.0263(7) Uani 1 1 d . . . . .
O22 O 0.5939(3) 0.9573(2) 0.7276(2) 0.0358(8) Uani 1 1 d . . . . .
O23 O 0.2383(3) 0.6442(2) 1.2120(2) 0.0394(9) Uani 1 1 d . . . . .
O24 O -0.3259(3) 0.69551(19) 0.7875(2) 0.0301(7) Uani 1 1 d . . . . .
O25 O 0.5408(2) 0.69343(19) 0.7513(2) 0.0292(7) Uani 1 1 d . . . . .
O26 O 0.0359(3) 0.7538(2) 1.3511(2) 0.0334(8) Uani 1 1 d . . . . .
O27 O -0.2319(3) 0.8156(2) 0.6444(2) 0.0331(8) Uani 1 1 d . . . . .
O28 O 0.6592(3) 0.8639(2) 0.5709(2) 0.0374(8) Uani 1 1 d . . . . .
O29 O 0.0839(6) 0.9346(4) 0.0230(4) 0.111(3) Uani 1 1 d . U . . .
C1 C 0.3847(4) 1.2611(3) 0.7515(3) 0.0265(10) Uani 1 1 d . . . . .
C2 C 0.3892(4) 1.2503(3) 0.8337(3) 0.0373(12) Uani 1 1 d . . . . .
H2A H 0.385588 1.300480 0.835534 0.045 Uiso 1 1 calc R U . . .
H2B H 0.332660 1.226825 0.870343 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5046(5) 0.7837(4) 1.0857(3) 0.0454(14) Uani 1 1 d . . . . .
C4 C 0.5490(6) 0.8194(5) 1.0104(4) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.597789 0.849577 0.998181 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5216(5) 0.8108(5) 0.9514(3) 0.0564(19) Uani 1 1 d . . . . .
H5 H 0.553943 0.834155 0.900416 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4480(4) 0.7686(3) 0.9675(3) 0.0299(10) Uani 1 1 d . . . . .
C7 C 0.4049(4) 0.7316(3) 1.0440(3) 0.0331(11) Uani 1 1 d . . . . .
H7 H 0.356119 0.701296 1.056732 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4341(4) 0.7395(3) 1.1025(3) 0.0367(12) Uani 1 1 d . . . . .
H8 H 0.404623 0.714057 1.153755 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4166(4) 0.7609(3) 0.9046(3) 0.0276(10) Uani 1 1 d . . . . .
C10 C 0.3798(4) 1.1823(3) 0.7500(4) 0.0404(13) Uani 1 1 d . . . . .
H10A H 0.388439 1.186971 0.697213 0.048 Uiso 1 1 calc R U . . .
H10B H 0.432051 1.143999 0.772138 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2979(4) 1.3200(3) 0.7254(3) 0.0417(13) Uani 1 1 d . . . . .
H11A H 0.290315 1.321892 0.676821 0.050 Uiso 1 1 calc R U . . .
H11B H 0.237461 1.307164 0.763666 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2414(4) 0.4507(3) 0.7126(3) 0.0410(13) Uani 1 1 d . . . . .
C14 C 0.0743(4) 0.5139(3) 0.7039(3) 0.0380(12) Uani 1 1 d . . . . .
H14 H 0.012515 0.513774 0.697137 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0923(4) 0.5754(3) 0.7157(3) 0.0334(11) Uani 1 1 d . . . . .
C16 C 0.1863(4) 0.5740(3) 0.7236(3) 0.0404(13) Uani 1 1 d . . . . .
H16 H 0.200198 0.615170 0.730353 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2598(5) 0.5126(3) 0.7217(3) 0.0425(13) Uani 1 1 d . . . . .
H17 H 0.322395 0.513392 0.726539 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0116(4) 0.6391(3) 0.7228(3) 0.0316(11) Uani 1 1 d . . . . .
C19 C 0.4845(4) 1.2847(4) 0.6970(3) 0.0437(13) Uani 1 1 d . . . . .
H19A H 0.503045 1.324822 0.706044 0.052 Uiso 1 1 calc R U . . .
H19B H 0.535958 1.240552 0.706389 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4545(4) 0.7074(3) 0.4353(3) 0.0376(12) Uani 1 1 d . . . . .
C22 C 0.2955(4) 0.7610(3) 0.4890(3) 0.0401(13) Uani 1 1 d . . . . .
H22 H 0.232013 0.785801 0.483525 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3237(4) 0.7423(3) 0.5575(3) 0.0312(11) Uani 1 1 d . . . . .
C24 C 0.4163(4) 0.7028(3) 0.5651(3) 0.0356(11) Uani 1 1 d . . . . .
H24 H 0.434696 0.686646 0.612024 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4833(4) 0.6862(4) 0.5047(3) 0.0427(13) Uani 1 1 d . . . . .
H25 H 0.546624 0.661210 0.510433 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2537(4) 0.7669(3) 0.6198(3) 0.0306(11) Uani 1 1 d . . . . .
C27 C 0.3766(4) 0.5488(3) 0.9131(3) 0.0336(11) Uani 1 1 d . . . . .
H27 H 0.389523 0.573204 0.940875 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3557(5) 0.4295(3) 0.9081(4) 0.0518(16) Uani 1 1 d . . . . .
H28A H 0.312165 0.392794 0.943789 0.078 Uiso 1 1 calc R U . . .
H28B H 0.416561 0.402698 0.888665 0.078 Uiso 1 1 calc R U . . .
H28C H 0.325260 0.464627 0.865912 0.078 Uiso 1 1 calc R U . . .
C29 C 0.3957(6) 0.4280(4) 1.0235(4) 0.0606(19) Uani 1 1 d . . . . .
H29A H 0.343800 0.397296 1.055052 0.091 Uiso 1 1 calc R U . . .
H29B H 0.399099 0.462589 1.046299 0.091 Uiso 1 1 calc R U . . .
H29C H 0.457457 0.394812 1.019744 0.091 Uiso 1 1 calc R U . . .
C30 C 0.1674(4) 0.6570(3) 0.9262(3) 0.0357(12) Uani 1 1 d . . . . .
H30 H 0.194740 0.671068 0.955558 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1293(5) 0.5426(4) 1.0388(3) 0.0504(15) Uani 1 1 d . . . . .
H31A H 0.154491 0.490670 1.041953 0.076 Uiso 1 1 calc R U . . .
H31B H 0.063154 0.544380 1.069020 0.076 Uiso 1 1 calc R U . . .
H31C H 0.170391 0.559609 1.058259 0.076 Uiso 1 1 calc R U . . .
C32 C 0.0802(5) 0.5688(4) 0.9181(4) 0.0534(16) Uani 1 1 d . . . . .
H32A H 0.110185 0.518241 0.918988 0.080 Uiso 1 1 calc R U . . .
H32B H 0.086863 0.604978 0.865643 0.080 Uiso 1 1 calc R U . . .
H32C H 0.011409 0.568009 0.942371 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1660(4) 0.9098(3) 0.7784(3) 0.0265(10) Uani 1 1 d . . . . .
C34 C 0.2023(4) 0.9725(3) 0.7854(3) 0.0266(10) Uani 1 1 d . . . . .
C35 C 0.1375(4) 1.0222(3) 0.8180(3) 0.0340(11) Uani 1 1 d . . . . .
H35 H 0.071645 1.014698 0.837697 0.041 Uiso 1 1 calc R U . . .
C36 C 0.1694(4) 1.0831(3) 0.8217(3) 0.0348(11) Uani 1 1 d . . . . .
H36 H 0.125863 1.115249 0.845045 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2668(5) 1.0948(3) 0.7901(3) 0.0365(12) Uani 1 1 d . . . . .
C38 C 0.3326(5) 1.0445(4) 0.7590(4) 0.0464(14) Uani 1 1 d . . . . .
H38 H 0.398267 1.052434 0.738465 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3007(4) 0.9824(3) 0.7583(4) 0.0395(12) Uani 1 1 d . . . . .
H39 H 0.345704 0.947308 0.739562 0.047 Uiso 1 1 calc R U . . .
C40 C -0.0966(4) 0.9282(3) 0.6353(3) 0.0292(10) Uani 1 1 d . . . . .
H40 H -0.160400 0.929532 0.631370 0.035 Uiso 1 1 calc R U . . .
C41 C -0.1238(5) 1.0667(3) 0.5710(4) 0.0469(15) Uani 1 1 d . . . . .
H41A H -0.095395 1.092932 0.517513 0.070 Uiso 1 1 calc R U . . .
H41B H -0.128490 1.098448 0.599159 0.070 Uiso 1 1 calc R U . . .
H41C H -0.188510 1.056778 0.575696 0.070 Uiso 1 1 calc R U . . .
C42 C 0.0378(4) 0.9975(3) 0.6067(4) 0.0444(14) Uani 1 1 d . . . . .
H42A H 0.059661 1.044454 0.567372 0.067 Uiso 1 1 calc R U . . .
H42B H 0.082711 0.954070 0.599053 0.067 Uiso 1 1 calc R U . . .
H42C H 0.036028 0.996804 0.656543 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4560(4) 0.8583(3) 0.5871(3) 0.0325(11) Uani 1 1 d . . . . .
H43 H 0.509166 0.827728 0.568082 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4297(6) 0.9224(5) 0.4562(4) 0.0633(19) Uani 1 1 d . . . . .
H44A H 0.376243 0.912825 0.442319 0.095 Uiso 1 1 calc R U . . .
H44B H 0.487907 0.887552 0.446750 0.095 Uiso 1 1 calc R U . . .
H44C H 0.442193 0.974697 0.425787 0.095 Uiso 1 1 calc R U . . .
C45 C 0.3166(5) 0.9578(4) 0.5633(4) 0.0625(19) Uani 1 1 d . . . . .
H45A H 0.325705 1.011229 0.537061 0.094 Uiso 1 1 calc R U . . .
H45B H 0.305687 0.943975 0.617979 0.094 Uiso 1 1 calc R U . . .
H45C H 0.260454 0.949769 0.551232 0.094 Uiso 1 1 calc R U . . .
C46 C -0.1086(3) 0.7311(3) 0.9037(3) 0.0256(10) Uani 1 1 d . . . . .
C47 C -0.0814(4) 0.7312(3) 0.9719(3) 0.0262(10) Uani 1 1 d . . . . .
C48 C -0.0249(4) 0.7860(3) 0.9621(3) 0.0284(10) Uani 1 1 d . . . . .
H48 H -0.008489 0.824245 0.913587 0.034 Uiso 1 1 calc R U . . .
C49 C 0.0073(4) 0.7843(3) 1.0235(3) 0.0310(10) Uani 1 1 d . . . . .
H49 H 0.045113 0.820842 1.016473 0.037 Uiso 1 1 calc R U . . .
C50 C -0.0181(4) 0.7274(3) 1.0955(3) 0.0289(10) Uani 1 1 d . . . . .
C51 C -0.0742(4) 0.6727(3) 1.1068(3) 0.0337(11) Uani 1 1 d . . . . .
H51 H -0.090421 0.634656 1.155525 0.040 Uiso 1 1 calc R U . . .
C52 C -0.1059(4) 0.6750(3) 1.0453(3) 0.0300(10) Uani 1 1 d . . . . .
H52 H -0.144106 0.638438 1.052982 0.036 Uiso 1 1 calc R U . . .
C53 C 0.0839(4) 0.7654(3) 1.1491(3) 0.0267(10) Uani 1 1 d . . . . .
H53A H 0.059139 0.819995 1.128043 0.032 Uiso 1 1 calc R U . . .
H53B H 0.143285 0.754596 1.113486 0.032 Uiso 1 1 calc R U . . .
C54 C 0.1062(4) 0.7435(3) 1.2281(3) 0.0257(10) Uani 1 1 d . . . . .
C55 C 0.1860(4) 0.7885(3) 1.2189(3) 0.0290(10) Uani 1 1 d . . . . .
H55A H 0.209106 0.768932 1.266604 0.035 Uiso 1 1 calc R U . . .
H55B H 0.241570 0.782680 1.178266 0.035 Uiso 1 1 calc R U . . .
C56 C 0.8026(4) 1.0863(3) 0.7922(3) 0.0271(10) Uani 1 1 d . . . . .
C57 C 0.8518(4) 1.0111(3) 0.8010(3) 0.0271(10) Uani 1 1 d . . . . .
H57 H 0.914578 0.996035 0.811864 0.032 Uiso 1 1 calc R U . . .
C58 C 0.8060(4) 0.9600(3) 0.7934(3) 0.0272(10) Uani 1 1 d . . . . .
H58 H 0.837263 0.909803 0.800895 0.033 Uiso 1 1 calc R U . . .
C59 C 0.7132(4) 0.9831(3) 0.7744(3) 0.0275(10) Uani 1 1 d . . . . .
C60 C 0.6658(4) 1.0567(3) 0.7666(3) 0.0359(12) Uani 1 1 d . . . . .
H60 H 0.603864 1.072091 0.754183 0.043 Uiso 1 1 calc R U . . .
C61 C 0.7087(4) 1.1085(3) 0.7768(3) 0.0339(11) Uani 1 1 d . . . . .
H61 H 0.674858 1.157251 0.773246 0.041 Uiso 1 1 calc R U . . .
C62 C 0.6670(3) 0.9300(3) 0.7602(3) 0.0264(10) Uani 1 1 d . . . . .
C63 C 0.1444(4) 0.6577(3) 1.2616(3) 0.0295(10) Uani 1 1 d . . . . .
H63A H 0.152789 0.643078 1.313685 0.035 Uiso 1 1 calc R U . . .
H63B H 0.097979 0.627332 1.263363 0.035 Uiso 1 1 calc R U . . .
C64 C 0.7298(4) 0.4298(3) 0.7841(3) 0.0336(11) Uani 1 1 d . . . . .
C65 C 0.7869(4) 0.4704(3) 0.7961(3) 0.0342(11) Uani 1 1 d . . . . .
H65 H 0.849966 0.448128 0.804929 0.041 Uiso 1 1 calc R U . . .
C66 C 0.7505(4) 0.5440(3) 0.7951(3) 0.0294(10) Uani 1 1 d . . . . .
H66 H 0.789178 0.570995 0.803432 0.035 Uiso 1 1 calc R U . . .
C67 C 0.6562(4) 0.5784(3) 0.7815(3) 0.0263(10) Uani 1 1 d . . . . .
C68 C 0.5982(4) 0.5365(3) 0.7712(3) 0.0322(11) Uani 1 1 d . . . . .
H68 H 0.534746 0.558364 0.763175 0.039 Uiso 1 1 calc R U . . .
C69 C 0.6344(4) 0.4625(3) 0.7729(3) 0.0369(12) Uani 1 1 d . . . . .
H69 H 0.595030 0.434483 0.766463 0.044 Uiso 1 1 calc R U . . .
C70 C 0.6209(3) 0.6609(3) 0.7734(3) 0.0247(9) Uani 1 1 d . . . . .
C71 C 0.0111(4) 0.7640(3) 1.2807(3) 0.0270(10) Uani 1 1 d . . . . .
H71A H -0.017303 0.817061 1.255983 0.032 Uiso 1 1 calc R U . . .
H71B H -0.036719 0.730512 1.291639 0.032 Uiso 1 1 calc R U . . .
C72 C 0.9636(4) 0.7786(3) 0.4013(3) 0.0283(10) Uani 1 1 d . . . . .
C73 C 0.9885(4) 0.7653(3) 0.4710(3) 0.0298(10) Uani 1 1 d . . . . .
H73 H 1.052055 0.743341 0.478691 0.036 Uiso 1 1 calc R U . . .
C74 C 0.9185(4) 0.7850(3) 0.5278(3) 0.0297(10) Uani 1 1 d . . . . .
H74 H 0.935001 0.775557 0.573901 0.036 Uiso 1 1 calc R U . . .
C75 C 0.8237(4) 0.8187(3) 0.5169(3) 0.0281(10) Uani 1 1 d . . . . .
C76 C 0.8002(4) 0.8342(3) 0.4469(3) 0.0323(11) Uani 1 1 d . . . . .
H76 H 0.737115 0.857673 0.439021 0.039 Uiso 1 1 calc R U . . .
C77 C 0.8695(4) 0.8153(3) 0.3889(3) 0.0359(12) Uani 1 1 d . . . . .
H77 H 0.853531 0.827077 0.341932 0.043 Uiso 1 1 calc R U . . .
C78 C 0.7442(4) 0.8345(3) 0.5808(3) 0.0281(10) Uani 1 1 d . . . . .
C79 C 0.1180(8) 0.9886(6) 0.0188(5) 0.079(3) Uani 1 1 d . . . . .
H79 H 0.073886 1.030152 0.026703 0.095 Uiso 1 1 calc R U . . .
C80 C 0.2852(9) 0.9305(6) -0.0108(7) 0.119(4) Uani 1 1 d . U . . .
H80A H 0.336191 0.950198 -0.055289 0.179 Uiso 1 1 calc R U . . .
H80B H 0.251098 0.898838 -0.019730 0.179 Uiso 1 1 calc R U . . .
H80C H 0.314197 0.900058 0.033355 0.179 Uiso 1 1 calc R U . . .
C81 C 0.2482(6) 1.0594(5) -0.0011(4) 0.068(2) Uani 1 1 d . . . . .
H81A H 0.296370 1.078220 -0.048024 0.102 Uiso 1 1 calc R U . . .
H81B H 0.276599 1.046609 0.042344 0.102 Uiso 1 1 calc R U . . .
H81C H 0.192031 1.098539 -0.000546 0.102 Uiso 1 1 calc R U . . .
C13 C 0.1508(5) 0.4511(3) 0.7021(3) 0.0441(15) Uani 1 1 d . . . . .
H13 H 0.138900 0.410216 0.693778 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3607(5) 0.7434(3) 0.4279(3) 0.0446(14) Uani 1 1 d . . . . .
H21 H 0.340469 0.755960 0.382402 0.053 Uiso 1 1 calc R U . . .
C83 C 0.2108(6) 0.5841(5) 0.4934(5) 0.069(2) Uani 1 1 d . . . . .
H83A H 0.206934 0.598388 0.535772 0.103 Uiso 1 1 calc R U . . .
H83B H 0.168116 0.545982 0.509524 0.103 Uiso 1 1 calc R U . . .
H83C H 0.190678 0.628838 0.451370 0.103 Uiso 1 1 calc R U . . .
C84 C 0.3605(6) 0.4930(5) 0.5270(4) 0.070(2) Uani 1 1 d . . . . .
H84A H 0.425526 0.476038 0.502842 0.105 Uiso 1 1 calc R U . . .
H84B H 0.323693 0.450071 0.553924 0.105 Uiso 1 1 calc R U . . .
H84C H 0.365293 0.513242 0.563034 0.105 Uiso 1 1 calc R U . . .
N6 N 0.3106(4) 0.5527(3) 0.4686(3) 0.0516(13) Uani 1 1 d . . . . .
C82 C 0.3594(5) 0.5794(4) 0.3950(4) 0.0546(16) Uani 1 1 d . . . . .
H82 H 0.423554 0.555993 0.382641 0.066 Uiso 1 1 calc R U . . .
O30 O 0.3244(4) 0.6334(4) 0.3422(3) 0.0741(15) Uani 1 1 d . . . . .


_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
SR1 O10 2.471(3) . ?
SR1 O12 2.504(3) . ?
SR1 O1 2.568(4) . ?
SR1 O25 2.592(3) . ?
SR1 O11 2.597(4) . ?
SR1 O16 2.669(3) . ?
SR1 O2 2.671(3) . ?
SR1 O14 2.705(4) . ?
SR1 C9 2.990(5) . ?
SR1 C30 3.367(6) . ?
SR1 SR4 3.7797(12) . ?
SR1 SR2 3.8350(14) . ?
SR2 O7 2.477(3) . ?
SR2 O17 2.508(4) . ?
SR2 O14 2.558(3) . ?
SR2 O9 2.585(4) . ?
SR2 O13 2.596(3) . ?
SR2 O15 2.610(3) . ?
SR2 O12 2.657(3) . ?
SR2 O10 2.736(3) . ?
SR2 C33 2.997(5) . ?
SR2 C26 3.005(5) . ?
SR2 SR3 3.8715(14) . ?
SR3 O27 2.475(3) . ?
SR3 O21 2.533(3) . ?
SR3 O17 2.535(3) . ?
SR3 O6 2.578(4) . ?
SR3 O24 2.578(3) . ?
SR3 O18 2.644(4) . ?
SR3 O7 2.698(4) . ?
SR3 O15 2.728(3) . ?
SR3 C46 2.945(5) . ?
SR3 C18 3.014(5) . ?
SR3 SR4 3.7589(13) 1_455 ?
SR4 O2 2.462(3) . ?
SR4 O22 2.529(4) . ?
SR4 O16 2.562(3) . ?
SR4 O21 2.607(3) 1_655 ?
SR4 O24 2.613(3) 1_655 ?
SR4 O28 2.626(4) . ?
SR4 O27 2.636(4) 1_655 ?
SR4 O25 2.658(3) . ?
SR4 C62 2.928(5) . ?
SR4 C70 2.975(5) . ?
SR4 C78 2.984(5) . ?
SR4 C43 3.362(5) . ?
N1 C27 1.341(7) . ?
N1 C28 1.449(7) . ?
N1 C29 1.448(8) . ?
N2 C30 1.313(7) . ?
N2 C31 1.429(7) . ?
N2 C32 1.468(8) . ?
N3 C40 1.295(7) . ?
N3 C42 1.461(7) . ?
N3 C41 1.473(6) . ?
N4 C43 1.313(7) . ?
N4 C45 1.439(8) . ?
N4 C44 1.470(8) . ?
N5 C79 1.387(11) . ?
N5 C80 1.409(11) . ?
N5 C81 1.419(9) . ?
O1 C9 1.253(6) . ?
O2 C9 1.280(6) . ?
O3 C2 1.371(7) . ?
O3 C3 1.389(7) 2_677 ?
O4 C37 1.376(6) . ?
O4 C10 1.399(7) . ?
O5 C12 1.377(7) 1_565 ?
O5 C11 1.425(7) . ?
O6 C18 1.264(6) . ?
O7 C18 1.260(6) . ?
O8 C20 1.374(7) 2_676 ?
O8 C19 1.418(7) . ?
O9 C26 1.247(6) . ?
O10 C26 1.268(6) . ?
O11 C27 1.230(6) . ?
O12 C33 1.267(6) . ?
O13 C33 1.264(6) . ?
O14 C30 1.242(7) . ?
O15 C40 1.249(6) . ?
O16 C43 1.254(6) . ?
O17 C46 1.268(6) . ?
O18 C46 1.260(6) . ?
O19 C50 1.379(6) . ?
O19 C53 1.441(6) . ?
O20 C56 1.356(6) 2_677 ?
O20 C55 1.427(6) . ?
O21 C62 1.273(6) 1_455 ?
O21 SR4 2.607(3) 1_455 ?
O22 C62 1.268(6) . ?
O23 C64 1.363(6) 2_667 ?
O23 C63 1.448(6) . ?
O24 C70 1.271(6) 1_455 ?
O24 SR4 2.613(3) 1_455 ?
O25 C70 1.264(6) . ?
O26 C72 1.351(6) 1_456 ?
O26 C71 1.439(5) . ?
O27 C78 1.264(6) 1_455 ?
O27 SR4 2.636(4) 1_455 ?
O28 C78 1.242(6) . ?
O29 C79 1.214(10) . ?
C1 C11 1.510(7) . ?
C1 C10 1.547(7) . ?
C1 C19 1.550(8) . ?
C1 C2 1.550(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.356(9) . ?
C3 C4 1.364(9) . ?
C3 O3 1.389(7) 2_677 ?
C4 C5 1.399(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(7) . ?
C6 C9 1.494(7) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.371(9) . ?
C12 C13 1.365(9) . ?
C12 O5 1.377(7) 1_545 ?
C14 C15 1.389(7) . ?
C14 C13 1.425(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(8) . ?
C15 C18 1.489(7) . ?
C16 C17 1.383(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.370(8) . ?
C20 O8 1.374(7) 2_676 ?
C20 C25 1.396(8) . ?
C22 C23 1.386(7) . ?
C22 C21 1.396(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(7) . ?
C23 C26 1.501(7) . ?
C24 C25 1.386(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.493(6) . ?
C34 C39 1.382(7) . ?
C34 C35 1.384(7) . ?
C35 C36 1.392(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(8) . ?
C38 C39 1.385(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.493(6) . ?
C47 C52 1.393(7) . ?
C47 C48 1.399(7) . ?
C48 C49 1.389(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.382(7) . ?
C51 C52 1.383(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.528(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.521(7) . ?
C54 C63 1.523(6) . ?
C54 C71 1.527(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O20 1.356(6) 2_677 ?
C56 C61 1.386(7) . ?
C56 C57 1.409(7) . ?
C57 C58 1.382(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.398(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.379(7) . ?
C59 C62 1.492(6) . ?
C60 C61 1.395(7) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 O21 1.273(6) 1_655 ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O23 1.363(6) 2_667 ?
C64 C65 1.380(7) . ?
C64 C69 1.395(8) . ?
C65 C66 1.380(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.396(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.392(7) . ?
C67 C70 1.500(6) . ?
C68 C69 1.384(7) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 O24 1.271(6) 1_655 ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O26 1.351(6) 1_654 ?
C72 C77 1.396(7) . ?
C72 C73 1.410(7) . ?
C73 C74 1.378(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.388(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.393(7) . ?
C75 C78 1.507(7) . ?
C76 C77 1.386(7) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 O27 1.264(6) 1_655 ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C13 H13 0.9300 . ?
C21 H21 0.9300 . ?
C83 N6 1.435(9) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 N6 1.451(9) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
N6 C82 1.339(9) . ?
C82 O30 1.241(8) . ?
C82 H82 0.9300 . ?

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
O10 SR1 O12 76.20(11) . . ?
O10 SR1 O1 153.15(11) . . ?
O12 SR1 O1 98.56(13) . . ?
O10 SR1 O25 109.65(11) . . ?
O12 SR1 O25 141.45(11) . . ?
O1 SR1 O25 90.99(12) . . ?
O10 SR1 O11 89.21(12) . . ?
O12 SR1 O11 140.48(11) . . ?
O1 SR1 O11 78.19(12) . . ?
O25 SR1 O11 78.00(11) . . ?
O10 SR1 O16 80.11(11) . . ?
O12 SR1 O16 73.92(11) . . ?
O1 SR1 O16 124.32(11) . . ?
O25 SR1 O16 69.94(11) . . ?
O11 SR1 O16 140.09(12) . . ?
O10 SR1 O2 152.94(11) . . ?
O12 SR1 O2 87.84(11) . . ?
O1 SR1 O2 49.92(10) . . ?
O25 SR1 O2 70.13(10) . . ?
O11 SR1 O2 116.34(11) . . ?
O16 SR1 O2 74.47(10) . . ?
O10 SR1 O14 73.47(11) . . ?
O12 SR1 O14 70.13(11) . . ?
O1 SR1 O14 79.97(11) . . ?
O25 SR1 O14 148.40(10) . . ?
O11 SR1 O14 70.54(11) . . ?
O16 SR1 O14 139.32(10) . . ?
O2 SR1 O14 121.67(11) . . ?
O10 SR1 C9 169.79(12) . . ?
O12 SR1 C9 93.91(12) . . ?
O1 SR1 C9 24.58(12) . . ?
O25 SR1 C9 79.63(12) . . ?
O11 SR1 C9 97.08(13) . . ?
O16 SR1 C9 99.80(12) . . ?
O2 SR1 C9 25.34(12) . . ?
O14 SR1 C9 101.00(12) . . ?
O10 SR1 C30 90.71(13) . . ?
O12 SR1 C30 83.75(12) . . ?
O1 SR1 C30 62.46(12) . . ?
O25 SR1 C30 132.74(12) . . ?
O11 SR1 C30 59.55(12) . . ?
O16 SR1 C30 157.29(12) . . ?
O2 SR1 C30 109.38(12) . . ?
O14 SR1 C30 20.05(11) . . ?
C9 SR1 C30 85.61(14) . . ?
O10 SR1 SR4 119.80(8) . . ?
O12 SR1 SR4 98.40(8) . . ?
O1 SR1 SR4 86.90(8) . . ?
O25 SR1 SR4 44.66(7) . . ?
O11 SR1 SR4 120.47(8) . . ?
O16 SR1 SR4 42.63(7) . . ?
O2 SR1 SR4 40.48(7) . . ?
O14 SR1 SR4 160.82(8) . . ?
C9 SR1 SR4 63.55(10) . . ?
C30 SR1 SR4 149.16(10) . . ?
O10 SR1 SR2 45.33(8) . . ?
O12 SR1 SR2 43.56(8) . . ?
O1 SR1 SR2 113.68(9) . . ?
O25 SR1 SR2 154.80(8) . . ?
O11 SR1 SR2 101.21(8) . . ?
O16 SR1 SR2 98.12(7) . . ?
O2 SR1 SR2 129.50(7) . . ?
O14 SR1 SR2 41.74(7) . . ?
C9 SR1 SR2 125.08(9) . . ?
C30 SR1 SR2 61.65(9) . . ?
SR4 SR1 SR2 136.91(2) . . ?
O7 SR2 O17 72.42(12) . . ?
O7 SR2 O14 90.39(12) . . ?
O17 SR2 O14 87.17(11) . . ?
O7 SR2 O9 82.54(13) . . ?
O17 SR2 O9 143.02(11) . . ?
O14 SR2 O9 120.41(12) . . ?
O7 SR2 O13 153.92(12) . . ?
O17 SR2 O13 81.83(11) . . ?
O14 SR2 O13 92.43(11) . . ?
O9 SR2 O13 117.69(12) . . ?
O7 SR2 O15 74.51(11) . . ?
O17 SR2 O15 69.67(11) . . ?
O14 SR2 O15 155.17(11) . . ?
O9 SR2 O15 77.78(11) . . ?
O13 SR2 O15 92.98(11) . . ?
O7 SR2 O12 152.79(11) . . ?
O17 SR2 O12 123.28(11) . . ?
O14 SR2 O12 70.12(11) . . ?
O9 SR2 O12 91.02(12) . . ?
O13 SR2 O12 49.75(10) . . ?
O15 SR2 O12 130.00(11) . . ?
O7 SR2 O10 86.86(11) . . ?
O17 SR2 O10 150.33(10) . . ?
O14 SR2 O10 71.62(11) . . ?
O9 SR2 O10 49.03(10) . . ?
O13 SR2 O10 118.59(10) . . ?
O15 SR2 O10 125.67(10) . . ?
O12 SR2 O10 69.36(10) . . ?
O7 SR2 C33 171.32(13) . . ?
O17 SR2 C33 103.51(12) . . ?
O14 SR2 C33 81.66(12) . . ?
O9 SR2 C33 104.48(13) . . ?
O13 SR2 C33 24.81(12) . . ?
O15 SR2 C33 111.66(12) . . ?
O12 SR2 C33 24.99(12) . . ?
O10 SR2 C33 93.91(12) . . ?
O7 SR2 C26 81.58(13) . . ?
O17 SR2 C26 153.83(12) . . ?
O14 SR2 C26 96.09(13) . . ?
O9 SR2 C26 24.32(13) . . ?
O13 SR2 C26 123.79(13) . . ?
O15 SR2 C26 100.92(12) . . ?
O12 SR2 C26 81.85(12) . . ?
O10 SR2 C26 24.96(12) . . ?
C33 SR2 C26 102.65(14) . . ?
O7 SR2 SR1 112.35(8) . . ?
O17 SR2 SR1 130.19(7) . . ?
O14 SR2 SR1 44.74(8) . . ?
O9 SR2 SR1 84.20(8) . . ?
O13 SR2 SR1 87.31(7) . . ?
O15 SR2 SR1 159.80(8) . . ?
O12 SR2 SR1 40.50(7) . . ?
O10 SR2 SR1 39.95(7) . . ?
C33 SR2 SR1 64.06(9) . . ?
C26 SR2 SR1 62.89(10) . . ?
O7 SR2 SR3 43.80(8) . . ?
O17 SR2 SR3 40.12(7) . . ?
O14 SR2 SR3 111.15(8) . . ?
O9 SR2 SR3 103.46(9) . . ?
O13 SR2 SR3 111.82(8) . . ?
O15 SR2 SR3 44.73(8) . . ?
O12 SR2 SR3 161.11(7) . . ?
O10 SR2 SR3 129.42(7) . . ?
C33 SR2 SR3 136.61(10) . . ?
C26 SR2 SR3 116.15(10) . . ?
SR1 SR2 SR3 151.616(19) . . ?
O27 SR3 O21 71.37(11) . . ?
O27 SR3 O17 138.14(11) . . ?
O21 SR3 O17 86.45(10) . . ?
O27 SR3 O6 89.64(13) . . ?
O21 SR3 O6 158.74(11) . . ?
O17 SR3 O6 114.57(11) . . ?
O27 SR3 O24 72.24(11) . . ?
O21 SR3 O24 77.97(11) . . ?
O17 SR3 O24 138.20(11) . . ?
O6 SR3 O24 87.35(12) . . ?
O27 SR3 O18 158.91(11) . . ?
O21 SR3 O18 92.77(11) . . ?
O17 SR3 O18 50.64(10) . . ?
O6 SR3 O18 102.95(13) . . ?
O24 SR3 O18 91.26(11) . . ?
O27 SR3 O7 114.27(12) . . ?
O21 SR3 O7 147.82(10) . . ?
O17 SR3 O7 68.41(11) . . ?
O6 SR3 O7 49.10(11) . . ?
O24 SR3 O7 134.20(11) . . ?
O18 SR3 O7 86.61(12) . . ?
O27 SR3 O15 74.81(11) . . ?
O21 SR3 O15 82.99(10) . . ?
O17 SR3 O15 67.41(10) . . ?
O6 SR3 O15 101.61(12) . . ?
O24 SR3 O15 145.75(10) . . ?
O18 SR3 O15 118.05(10) . . ?
O7 SR3 O15 69.21(10) . . ?
O27 SR3 C46 157.15(13) . . ?
O21 SR3 C46 88.37(12) . . ?
O17 SR3 C46 25.37(12) . . ?
O6 SR3 C46 111.90(13) . . ?
O24 SR3 C46 114.66(12) . . ?
O18 SR3 C46 25.33(12) . . ?
O7 SR3 C46 77.47(12) . . ?
O15 SR3 C46 92.76(12) . . ?
O27 SR3 C18 104.64(13) . . ?
O21 SR3 C18 169.67(12) . . ?
O17 SR3 C18 90.86(13) . . ?
O6 SR3 C18 24.57(12) . . ?
O24 SR3 C18 110.29(12) . . ?
O18 SR3 C18 93.23(13) . . ?
O7 SR3 C18 24.70(12) . . ?
O15 SR3 C18 86.76(12) . . ?
C46 SR3 C18 93.47(13) . . ?
O27 SR3 SR4 44.34(8) . 1_455 ?
O21 SR3 SR4 43.77(7) . 1_455 ?
O17 SR3 SR4 129.92(8) . 1_455 ?
O6 SR3 SR4 115.48(8) . 1_455 ?
O24 SR3 SR4 43.98(8) . 1_455 ?
O18 SR3 SR4 114.57(8) . 1_455 ?
O7 SR3 SR4 157.72(8) . 1_455 ?
O15 SR3 SR4 103.93(7) . 1_455 ?
C46 SR3 SR4 124.65(9) . 1_455 ?
C18 SR3 SR4 139.03(10) . 1_455 ?
O27 SR3 SR2 114.61(8) . . ?
O21 SR3 SR2 108.50(8) . . ?
O17 SR3 SR2 39.60(8) . . ?
O6 SR3 SR2 87.77(8) . . ?
O24 SR3 SR2 171.56(8) . . ?
O18 SR3 SR2 83.13(8) . . ?
O7 SR3 SR2 39.45(7) . . ?
O15 SR3 SR2 42.33(7) . . ?
C46 SR3 SR2 61.12(10) . . ?
C18 SR3 SR2 63.95(10) . . ?
SR4 SR3 SR2 144.39(2) 1_455 . ?
O2 SR4 O22 91.21(12) . . ?
O2 SR4 O16 80.00(11) . . ?
O22 SR4 O16 111.64(11) . . ?
O2 SR4 O21 96.48(11) . 1_655 ?
O22 SR4 O21 51.32(10) . 1_655 ?
O16 SR4 O21 162.77(11) . 1_655 ?
O2 SR4 O24 86.73(11) . 1_655 ?
O22 SR4 O24 126.75(11) . 1_655 ?
O16 SR4 O24 120.25(11) . 1_655 ?
O21 SR4 O24 76.05(10) 1_655 1_655 ?
O2 SR4 O28 154.05(11) . . ?
O22 SR4 O28 100.14(13) . . ?
O16 SR4 O28 74.13(11) . . ?
O21 SR4 O28 108.87(11) 1_655 . ?
O24 SR4 O28 104.36(12) 1_655 . ?
O2 SR4 O27 153.46(11) . 1_655 ?
O22 SR4 O27 94.44(12) . 1_655 ?
O16 SR4 O27 121.28(11) . 1_655 ?
O21 SR4 O27 67.75(11) 1_655 1_655 ?
O24 SR4 O27 69.17(12) 1_655 1_655 ?
O28 SR4 O27 49.28(11) . 1_655 ?
O2 SR4 O25 72.29(11) . . ?
O22 SR4 O25 162.94(12) . . ?
O16 SR4 O25 70.55(11) . . ?
O21 SR4 O25 124.71(10) 1_655 . ?
O24 SR4 O25 49.99(10) 1_655 . ?
O28 SR4 O25 96.70(12) . . ?
O27 SR4 O25 98.57(11) 1_655 . ?
O2 SR4 C62 94.90(12) . . ?
O22 SR4 C62 25.57(12) . . ?
O16 SR4 C62 137.19(12) . . ?
O21 SR4 C62 25.77(12) 1_655 . ?
O24 SR4 C62 101.63(12) 1_655 . ?
O28 SR4 C62 105.43(13) . . ?
O27 SR4 C62 79.88(12) 1_655 . ?
O25 SR4 C62 148.24(12) . . ?
O2 SR4 C70 81.55(12) . . ?
O22 SR4 C70 150.81(12) . . ?
O16 SR4 C70 95.00(12) . . ?
O21 SR4 C70 101.19(11) 1_655 . ?
O24 SR4 C70 25.24(11) 1_655 . ?
O28 SR4 C70 98.43(13) . . ?
O27 SR4 C70 80.93(12) 1_655 . ?
O25 SR4 C70 25.13(11) . . ?
C62 SR4 C70 126.54(13) . . ?
O2 SR4 C78 168.02(12) . . ?
O22 SR4 C78 100.68(13) . . ?
O16 SR4 C78 96.78(12) . . ?
O21 SR4 C78 89.89(12) 1_655 . ?
O24 SR4 C78 84.97(12) 1_655 . ?
O28 SR4 C78 24.53(12) . . ?
O27 SR4 C78 25.02(12) 1_655 . ?
O25 SR4 C78 95.75(12) . . ?
C62 SR4 C78 95.22(13) . . ?
C70 SR4 C78 87.27(13) . . ?
O2 SR4 C43 98.86(12) . . ?
O22 SR4 C43 113.11(12) . . ?
O16 SR4 C43 18.95(12) . . ?
O21 SR4 C43 158.45(11) 1_655 . ?
O24 SR4 C43 119.77(12) 1_655 . ?
O28 SR4 C43 55.23(12) . . ?
O27 SR4 C43 102.65(12) 1_655 . ?
O25 SR4 C43 74.74(11) . . ?
C62 SR4 C43 136.83(13) . . ?
C70 SR4 C43 95.98(12) . . ?
C78 SR4 C43 77.93(13) . . ?
C27 N1 C28 121.2(5) . . ?
C27 N1 C29 122.1(5) . . ?
C28 N1 C29 116.7(5) . . ?
C30 N2 C31 123.0(5) . . ?
C30 N2 C32 120.3(5) . . ?
C31 N2 C32 116.7(5) . . ?
C40 N3 C42 121.3(4) . . ?
C40 N3 C41 121.0(5) . . ?
C42 N3 C41 117.0(4) . . ?
C43 N4 C45 121.9(5) . . ?
C43 N4 C44 121.1(6) . . ?
C45 N4 C44 117.0(5) . . ?
C79 N5 C80 118.1(9) . . ?
C79 N5 C81 118.9(7) . . ?
C80 N5 C81 123.0(9) . . ?
C9 O1 SR1 96.9(3) . . ?
C9 O2 SR4 149.9(3) . . ?
C9 O2 SR1 91.4(3) . . ?
SR4 O2 SR1 94.75(11) . . ?
C2 O3 C3 112.0(5) . 2_677 ?
C37 O4 C10 116.0(5) . . ?
C12 O5 C11 116.2(5) 1_565 . ?
C18 O6 SR3 97.4(3) . . ?
C18 O7 SR2 167.8(4) . . ?
C18 O7 SR3 91.8(3) . . ?
SR2 O7 SR3 96.75(11) . . ?
C20 O8 C19 120.7(5) 2_676 . ?
C26 O9 SR2 97.0(3) . . ?
C26 O10 SR1 151.8(3) . . ?
C26 O10 SR2 89.5(3) . . ?
SR1 O10 SR2 94.73(11) . . ?
C27 O11 SR1 126.0(3) . . ?
C33 O12 SR1 155.1(3) . . ?
C33 O12 SR2 92.7(3) . . ?
SR1 O12 SR2 95.94(11) . . ?
C33 O13 SR2 95.6(3) . . ?
C30 O14 SR2 153.6(3) . . ?
C30 O14 SR1 111.6(3) . . ?
SR2 O14 SR1 93.52(11) . . ?
C40 O15 SR2 143.6(3) . . ?
C40 O15 SR3 117.6(3) . . ?
SR2 O15 SR3 92.95(10) . . ?
C43 O16 SR4 119.5(3) . . ?
C43 O16 SR1 131.6(3) . . ?
SR4 O16 SR1 92.51(11) . . ?
C46 O17 SR2 138.3(3) . . ?
C46 O17 SR3 95.7(3) . . ?
SR2 O17 SR3 100.28(12) . . ?
C46 O18 SR3 90.8(3) . . ?
C50 O19 C53 117.2(4) . . ?
C56 O20 C55 116.8(4) 2_677 . ?
C62 O21 SR3 154.1(3) 1_455 . ?
C62 O21 SR4 91.3(3) 1_455 1_455 ?
SR3 O21 SR4 93.98(10) . 1_455 ?
C62 O22 SR4 95.1(3) . . ?
C64 O23 C63 116.8(4) 2_667 . ?
C70 O24 SR3 152.8(3) 1_455 . ?
C70 O24 SR4 93.5(3) 1_455 1_455 ?
SR3 O24 SR4 92.79(11) . 1_455 ?
C70 O25 SR1 149.9(3) . . ?
C70 O25 SR4 91.6(3) . . ?
SR1 O25 SR4 92.07(10) . . ?
C72 O26 C71 116.3(4) 1_456 . ?
C78 O27 SR3 165.5(3) 1_455 . ?
C78 O27 SR4 93.1(3) 1_455 1_455 ?
SR3 O27 SR4 94.64(12) . 1_455 ?
C78 O28 SR4 94.1(3) . . ?
C11 C1 C10 111.4(4) . . ?
C11 C1 C19 112.2(4) . . ?
C10 C1 C19 104.7(4) . . ?
C11 C1 C2 110.8(4) . . ?
C10 C1 C2 109.7(4) . . ?
C19 C1 C2 107.8(4) . . ?
O3 C2 C1 112.1(4) . . ?
O3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
O3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 119.0(5) . . ?
C8 C3 O3 119.3(5) . 2_677 ?
C4 C3 O3 121.6(6) . 2_677 ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 117.9(5) . . ?
C5 C6 C9 121.3(5) . . ?
C7 C6 C9 120.7(5) . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 121.1(5) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O1 C9 O2 121.7(4) . . ?
O1 C9 C6 119.3(5) . . ?
O2 C9 C6 119.0(4) . . ?
O1 C9 SR1 58.5(3) . . ?
O2 C9 SR1 63.2(2) . . ?
C6 C9 SR1 177.5(3) . . ?
O4 C10 C1 108.6(4) . . ?
O4 C10 H10A 110.0 . . ?
C1 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
C1 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
O5 C11 C1 105.8(4) . . ?
O5 C11 H11A 110.6 . . ?
C1 C11 H11A 110.6 . . ?
O5 C11 H11B 110.6 . . ?
C1 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C17 C12 C13 119.6(5) . . ?
C17 C12 O5 114.1(5) . 1_545 ?
C13 C12 O5 126.3(6) . 1_545 ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 118.0(5) . . ?
C16 C15 C18 121.3(5) . . ?
C14 C15 C18 120.6(5) . . ?
C15 C16 C17 121.4(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C16 120.6(6) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
O7 C18 O6 120.8(5) . . ?
O7 C18 C15 119.1(5) . . ?
O6 C18 C15 120.0(5) . . ?
O7 C18 SR3 63.5(3) . . ?
O6 C18 SR3 58.0(3) . . ?
C15 C18 SR3 170.4(4) . . ?
O8 C19 C1 107.8(4) . . ?
O8 C19 H19A 110.1 . . ?
C1 C19 H19A 110.1 . . ?
O8 C19 H19B 110.1 . . ?
C1 C19 H19B 110.1 . . ?
H19A C19 H19B 108.5 . . ?
C21 C20 O8 126.5(5) . 2_676 ?
C21 C20 C25 119.9(5) . . ?
O8 C20 C25 113.6(5) 2_676 . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 118.1(5) . . ?
C24 C23 C26 122.4(5) . . ?
C22 C23 C26 119.5(5) . . ?
C23 C24 C25 121.8(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 119.2(5) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
O9 C26 O10 123.2(5) . . ?
O9 C26 C23 119.5(5) . . ?
O10 C26 C23 117.3(4) . . ?
O9 C26 SR2 58.6(3) . . ?
O10 C26 SR2 65.6(3) . . ?
C23 C26 SR2 169.7(3) . . ?
O11 C27 N1 125.1(5) . . ?
O11 C27 H27 117.5 . . ?
N1 C27 H27 117.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O14 C30 N2 124.7(5) . . ?
O14 C30 SR1 48.3(3) . . ?
N2 C30 SR1 140.6(4) . . ?
O14 C30 H30 117.6 . . ?
N2 C30 H30 117.7 . . ?
SR1 C30 H30 83.3 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O13 C33 O12 121.7(4) . . ?
O13 C33 C34 119.4(4) . . ?
O12 C33 C34 118.8(4) . . ?
O13 C33 SR2 59.6(2) . . ?
O12 C33 SR2 62.3(2) . . ?
C34 C33 SR2 173.1(3) . . ?
C39 C34 C35 119.2(5) . . ?
C39 C34 C33 120.3(4) . . ?
C35 C34 C33 120.5(4) . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 118.8(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
O4 C37 C36 113.3(5) . . ?
O4 C37 C38 126.1(6) . . ?
C36 C37 C38 120.5(5) . . ?
C39 C38 C37 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
O15 C40 N3 126.0(5) . . ?
O15 C40 H40 117.0 . . ?
N3 C40 H40 117.0 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O16 C43 N4 124.4(5) . . ?
O16 C43 SR4 41.6(2) . . ?
N4 C43 SR4 143.3(4) . . ?
O16 C43 H43 117.8 . . ?
N4 C43 H43 117.8 . . ?
SR4 C43 H43 86.7 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O18 C46 O17 122.6(4) . . ?
O18 C46 C47 120.7(4) . . ?
O17 C46 C47 116.7(4) . . ?
O18 C46 SR3 63.8(2) . . ?
O17 C46 SR3 58.9(2) . . ?
C47 C46 SR3 174.1(3) . . ?
C52 C47 C48 118.4(4) . . ?
C52 C47 C46 121.6(4) . . ?
C48 C47 C46 119.9(4) . . ?
C49 C48 C47 121.2(5) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 118.7(5) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
O19 C50 C49 123.7(4) . . ?
O19 C50 C51 115.0(4) . . ?
C49 C50 C51 121.3(5) . . ?
C50 C51 C52 119.5(5) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C47 120.9(4) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
O19 C53 C54 107.0(4) . . ?
O19 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
O19 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C63 108.1(4) . . ?
C55 C54 C53 109.0(4) . . ?
C63 C54 C53 110.5(4) . . ?
C55 C54 C71 110.6(4) . . ?
C63 C54 C71 110.7(4) . . ?
C53 C54 C71 107.9(4) . . ?
O20 C55 C54 108.7(4) . . ?
O20 C55 H55A 110.0 . . ?
C54 C55 H55A 110.0 . . ?
O20 C55 H55B 110.0 . . ?
C54 C55 H55B 110.0 . . ?
H55A C55 H55B 108.3 . . ?
O20 C56 C61 125.1(4) 2_677 . ?
O20 C56 C57 114.6(4) 2_677 . ?
C61 C56 C57 120.3(4) . . ?
C58 C57 C56 119.4(4) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C59 120.6(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C60 C59 C58 119.2(4) . . ?
C60 C59 C62 120.1(4) . . ?
C58 C59 C62 120.6(4) . . ?
C59 C60 C61 121.4(5) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C56 C61 C60 119.0(5) . . ?
C56 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
O21 C62 O22 122.2(4) 1_655 . ?
O21 C62 C59 118.7(4) 1_655 . ?
O22 C62 C59 119.0(4) . . ?
O21 C62 SR4 62.9(2) 1_655 . ?
O22 C62 SR4 59.4(2) . . ?
C59 C62 SR4 175.2(3) . . ?
O23 C63 C54 107.3(4) . . ?
O23 C63 H63A 110.2 . . ?
C54 C63 H63A 110.2 . . ?
O23 C63 H63B 110.2 . . ?
C54 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
O23 C64 C65 121.6(5) 2_667 . ?
O23 C64 C69 118.3(5) 2_667 . ?
C65 C64 C69 120.0(5) . . ?
C64 C65 C66 120.0(5) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 120.7(5) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C68 C67 C66 118.9(4) . . ?
C68 C67 C70 120.7(4) . . ?
C66 C67 C70 120.3(4) . . ?
C69 C68 C67 120.4(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C64 120.0(5) . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
O25 C70 O24 123.0(4) . 1_655 ?
O25 C70 C67 118.6(4) . . ?
O24 C70 C67 118.4(4) 1_655 . ?
O25 C70 SR4 63.3(2) . . ?
O24 C70 SR4 61.3(2) 1_655 . ?
C67 C70 SR4 165.7(3) . . ?
O26 C71 C54 107.4(4) . . ?
O26 C71 H71A 110.2 . . ?
C54 C71 H71A 110.2 . . ?
O26 C71 H71B 110.2 . . ?
C54 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
O26 C72 C77 125.3(4) 1_654 . ?
O26 C72 C73 115.2(4) 1_654 . ?
C77 C72 C73 119.5(5) . . ?
C74 C73 C72 119.8(5) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.8(4) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C76 119.2(5) . . ?
C74 C75 C78 121.3(4) . . ?
C76 C75 C78 119.4(4) . . ?
C75 C76 C77 121.0(5) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C76 C77 C72 119.5(5) . . ?
C76 C77 H77 120.2 . . ?
C72 C77 H77 120.2 . . ?
O28 C78 O27 122.2(5) . 1_655 ?
O28 C78 C75 120.9(4) . . ?
O27 C78 C75 116.8(4) 1_655 . ?
O28 C78 SR4 61.4(3) . . ?
O27 C78 SR4 61.9(3) 1_655 . ?
C75 C78 SR4 168.5(3) . . ?
O29 C79 N5 124.5(11) . . ?
O29 C79 H79 117.7 . . ?
N5 C79 H79 117.7 . . ?
N5 C80 H80A 109.5 . . ?
N5 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N5 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N5 C81 H81A 109.5 . . ?
N5 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N5 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N6 C83 H83A 109.5 . . ?
N6 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N6 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N6 C84 H84A 109.5 . . ?
N6 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N6 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 N6 C83 122.2(6) . . ?
C82 N6 C84 119.8(6) . . ?
C83 N6 C84 117.9(6) . . ?
O30 C82 N6 124.1(7) . . ?
O30 C82 H82 117.9 . . ?
N6 C82 H82 117.9 . . ?

_refine_diff_density_max         1.828
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.100




# start Validation Reply Form

_vrf_PLAT094_shelx               
;
RESPONSE: This alert is generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT241_shelx               
;
RESPONSE: This alert is generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT244_shelx               
;
RESPONSE: This alert is generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT341_shelx               
;
RESPONSE: This alert is generated because there is a large amount of disorder
in the structure.
;
# end Validation Reply Form



