# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1543247'
loop_
_audit_author_name
_audit_author_address
'Wanuk Choi'
;POSTECH
South Korea
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            (Racemic)-AlaNDI-Ca
_chemical_melting_point          ?
_chemical_formula_moiety         
'C140 H84 Ca7 N14 O56, C42 H98 N14 O14, 5.5H 2.75O'
_chemical_formula_sum            'C182 H187.5 Ca7 N28 O72.75'
_chemical_formula_weight         4211.65

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   25.4952(2)
_cell_length_b                   28.4700(3)
_cell_length_c                   28.2642(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.2820(10)
_cell_angle_gamma                90
_cell_volume                     20392.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    270523
_cell_measurement_theta_min      0.4584
_cell_measurement_theta_max      29.580

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             8790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            270523
_diffrn_reflns_av_unetI/netI     0.2000
_diffrn_reflns_av_R_equivalents  0.213
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.514
_diffrn_reflns_theta_max         29.580
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             39713
_reflns_number_gt                17008
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX

_refine_special_details          
;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  0.500  0.000      1142        96 ' '
   2  0.674  0.736  0.035         7         0 ' '
   3  0.500  0.000  0.500      1142        96 ' '
   4  0.826  0.236  0.465         7         0 ' '
   5  0.174  0.764  0.535         7         0 ' '
   6  0.326  0.264  0.965         7         0 ' '
_platon_squeeze_details
The unit cell contains 11 water molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         39713
_refine_ls_number_parameters     2609
_refine_ls_number_restraints     2619
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.1509
_refine_ls_wR_factor_ref         0.4417
_refine_ls_wR_factor_gt          0.4291
_refine_ls_goodness_of_fit_ref   1.408
_refine_ls_restrained_S_all      1.396
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003

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
C56 C 0.6481(4) 0.5258(5) 0.8305(6) 0.254(9) Uani 1 1 d D U . . .
H56A H 0.6519 0.5186 0.7971 0.380 Uiso 1 1 calc R U . . .
H56B H 0.6438 0.4965 0.8479 0.380 Uiso 1 1 calc R U . . .
H56C H 0.6795 0.5424 0.8448 0.380 Uiso 1 1 calc R U . . .
C57 C 0.5490(3) 0.5299(3) 0.8443(4) 0.144(3) Uani 1 1 d D U . . .
C55 C 0.6015(3) 0.5555(3) 0.8330(4) 0.156(4) Uani 1 1 d D U . . .
H55 H 0.6111 0.5762 0.8612 0.187 Uiso 1 1 calc DR U . . .
N6 N 0.5897(2) 0.5888(3) 0.7925(3) 0.1177(18) Uani 1 1 d D U . . .
C59 C 0.4758(2) 0.7780(5) 0.5373(3) 0.164(4) Uani 1 1 d D U . . .
H59A H 0.4710 0.7531 0.5133 0.246 Uiso 1 1 calc R U . . .
H59B H 0.4676 0.8085 0.5222 0.246 Uiso 1 1 calc R U . . .
H59C H 0.4521 0.7724 0.5618 0.246 Uiso 1 1 calc R U . . .
C60 C 0.5743(3) 0.7701(3) 0.5262(2) 0.120(3) Uani 1 1 d D U . . .
C58 C 0.5323(2) 0.7780(3) 0.5599(2) 0.124(3) Uani 1 1 d D U . . .
H58 H 0.5389 0.8101 0.5736 0.148 Uiso 1 1 calc DR U . . .
N5 N 0.54008(19) 0.7451(2) 0.6005(2) 0.0944(14) Uani 1 1 d D U . . .
C96 C 0.8659(3) 0.7599(5) 0.4913(4) 0.189(5) Uani 1 1 d . U . . .
H96A H 0.8799 0.7842 0.5138 0.283 Uiso 1 1 calc R U . . .
H96B H 0.8511 0.7748 0.4615 0.283 Uiso 1 1 calc R U . . .
H96C H 0.8943 0.7385 0.4849 0.283 Uiso 1 1 calc R U . . .
C97 C 0.7670(3) 0.7463(3) 0.4980(3) 0.119(2) Uani 1 1 d . U . . .
C95 C 0.8242(3) 0.7334(4) 0.5118(3) 0.135(3) Uani 1 1 d . U . . .
H95 H 0.8267 0.7017 0.4969 0.161 Uiso 1 1 calc R U . . .
N9 N 0.8341(2) 0.7231(3) 0.5610(2) 0.1062(15) Uani 1 1 d . U . . .
C99 C 0.8293(4) 0.6569(5) 0.8846(4) 0.183(5) Uani 1 1 d . U . . .
H99A H 0.8268 0.6889 0.8970 0.274 Uiso 1 1 calc R U . . .
H99B H 0.8332 0.6346 0.9111 0.274 Uiso 1 1 calc R U . . .
H99C H 0.7972 0.6496 0.8636 0.274 Uiso 1 1 calc R U . . .
C100 C 0.9282(3) 0.6773(4) 0.8759(3) 0.125(3) Uani 1 1 d . U . . .
C98 C 0.8788(3) 0.6533(4) 0.8557(3) 0.137(3) Uani 1 1 d . U . . .
H98 H 0.8878 0.6191 0.8558 0.164 Uiso 1 1 calc R U . . .
N10 N 0.8637(2) 0.6650(3) 0.8058(2) 0.1170(17) Uani 1 1 d . U . . .
C32A C 0.6501(11) 0.8753(12) 0.5839(10) 0.405(16) Uani 1 1 d . U . . .
H32A H 0.6513 0.8950 0.6124 0.608 Uiso 1 1 calc R U . . .
H32B H 0.6252 0.8889 0.5587 0.608 Uiso 1 1 calc R U . . .
H32C H 0.6385 0.8436 0.5914 0.608 Uiso 1 1 calc R U . . .
N1A N 0.7469(3) 1.0749(2) 0.0460(3) 0.132(2) Uani 1 1 d D U . . .
C1A C 0.7539(3) 1.0653(3) 0.0013(3) 0.117(2) Uani 1 1 d D U . . .
H1A H 0.7563 1.0904 -0.0205 0.141 Uiso 1 1 calc R U . . .
C2A C 0.7435(5) 1.0365(3) 0.0796(3) 0.164(4) Uani 1 1 d D U . . .
H2A1 H 0.7383 1.0493 0.1109 0.246 Uiso 1 1 calc R U . . .
H2A2 H 0.7136 1.0162 0.0685 0.246 Uiso 1 1 calc R U . . .
H2A3 H 0.7762 1.0181 0.0820 0.246 Uiso 1 1 calc R U . . .
C43A C 0.5085(5) -0.1159(5) 0.7256(5) 0.188(4) Uani 1 1 d D U . . .
H43A H 0.4893 -0.1438 0.7301 0.226 Uiso 1 1 calc R U . . .
N14A N 0.4963(6) -0.0996(4) 0.6842(6) 0.238(6) Uani 1 1 d D U . . .
C3A C 0.7356(5) 1.1224(3) 0.0614(4) 0.165(4) Uani 1 1 d D U . . .
H3A1 H 0.7318 1.1222 0.0955 0.247 Uiso 1 1 calc R U . . .
H3A2 H 0.7646 1.1433 0.0554 0.247 Uiso 1 1 calc R U . . .
H3A3 H 0.7027 1.1335 0.0437 0.247 Uiso 1 1 calc R U . . .
C44A C 0.4540(9) -0.1166(6) 0.6493(6) 0.319(12) Uani 1 1 d D U . . .
H44A H 0.4531 -0.0977 0.6202 0.478 Uiso 1 1 calc R U . . .
H44B H 0.4604 -0.1495 0.6419 0.478 Uiso 1 1 calc R U . . .
H44C H 0.4201 -0.1138 0.6624 0.478 Uiso 1 1 calc R U . . .
O9A O 0.5509(4) 0.8732(4) 0.4146(4) 0.230(4) Uani 1 1 d D U . . .
C25A C 0.5573(8) 0.9004(6) 0.3777(5) 0.285(8) Uani 1 1 d D U . . .
H25A H 0.5443 0.8906 0.3465 0.342 Uiso 1 1 calc R U . . .
N9A N 0.5817(8) 0.9414(5) 0.3843(5) 0.328(9) Uani 1 1 d D U . . .
C26A C 0.6099(11) 0.9537(7) 0.4305(7) 0.426(16) Uani 1 1 d D U . . .
H26A H 0.6254 0.9851 0.4286 0.638 Uiso 1 1 calc R U . . .
H26B H 0.5853 0.9536 0.4548 0.638 Uiso 1 1 calc R U . . .
H26C H 0.6380 0.9308 0.4390 0.638 Uiso 1 1 calc R U . . .
C27A C 0.5933(9) 0.9686(6) 0.3429(7) 0.374(14) Uani 1 1 d D U . . .
H27A H 0.6113 0.9977 0.3535 0.561 Uiso 1 1 calc R U . . .
H27B H 0.6160 0.9501 0.3241 0.561 Uiso 1 1 calc R U . . .
H27C H 0.5602 0.9761 0.3232 0.561 Uiso 1 1 calc R U . . .
C45A C 0.5438(10) -0.0787(10) 0.6605(10) 0.430(18) Uani 1 1 d D U . . .
H45A H 0.5313 -0.0669 0.6287 0.645 Uiso 1 1 calc R U . . .
H45B H 0.5597 -0.0529 0.6801 0.645 Uiso 1 1 calc R U . . .
H45C H 0.5703 -0.1033 0.6579 0.645 Uiso 1 1 calc R U . . .
O3A O 0.5831(4) -0.1760(3) 0.9065(3) 0.218(4) Uani 1 1 d D U . . .
C46A C 0.5982(7) -0.2206(5) 0.9106(9) 0.356(11) Uani 1 1 d D U . . .
H46A H 0.5734 -0.2449 0.9021 0.428 Uiso 1 1 calc R U . . .
N16A N 0.6479(6) -0.2314(5) 0.9267(9) 0.389(10) Uani 1 1 d D U . . .
C47A C 0.6671(9) -0.2797(6) 0.9247(15) 0.48(2) Uani 1 1 d D U . . .
H47A H 0.7042 -0.2809 0.9379 0.726 Uiso 1 1 calc R U . . .
H47B H 0.6462 -0.3001 0.9433 0.726 Uiso 1 1 calc R U . . .
H47C H 0.6637 -0.2904 0.8915 0.726 Uiso 1 1 calc R U . . .
C48A C 0.6874(8) -0.1933(7) 0.9250(11) 0.51(2) Uani 1 1 d D U . . .
H48A H 0.7223 -0.2050 0.9375 0.766 Uiso 1 1 calc R U . . .
H48B H 0.6881 -0.1830 0.8920 0.766 Uiso 1 1 calc R U . . .
H48C H 0.6777 -0.1668 0.9444 0.766 Uiso 1 1 calc R U . . .
O1S O 0.5610(12) 0.1516(10) 1.0440(11) 0.477(12) Uani 1 1 d D U . . .
C1S C 0.5994(10) 0.1269(9) 1.0308(13) 0.476(13) Uani 1 1 d D U . . .
H1S H 0.6252 0.1445 1.0165 0.571 Uiso 1 1 calc R U . . .
N1S N 0.6089(11) 0.0798(9) 1.0341(10) 0.462(13) Uani 1 1 d D U . . .
C3S C 0.6181(12) 0.0517(9) 0.9922(9) 0.381(11) Uani 1 1 d D U . . .
H3S1 H 0.6242 0.0188 1.0017 0.571 Uiso 1 1 calc R U . . .
H3S2 H 0.5871 0.0536 0.9685 0.571 Uiso 1 1 calc R U . . .
H3S3 H 0.6491 0.0638 0.9785 0.571 Uiso 1 1 calc R U . . .
C2S C 0.5672(11) 0.0596(11) 1.0584(11) 0.433(14) Uani 1 1 d D U . . .
H2S1 H 0.5797 0.0305 1.0743 0.649 Uiso 1 1 calc R U . . .
H2S2 H 0.5367 0.0529 1.0353 0.649 Uiso 1 1 calc R U . . .
H2S3 H 0.5570 0.0819 1.0822 0.649 Uiso 1 1 calc R U . . .
C33A C 0.7542(11) 0.8954(10) 0.5934(13) 0.423(17) Uani 1 1 d D U . . .
H33A H 0.7428 0.9127 0.6205 0.635 Uiso 1 1 calc R U . . .
H33B H 0.7798 0.8713 0.6050 0.635 Uiso 1 1 calc R U . . .
H33C H 0.7705 0.9173 0.5726 0.635 Uiso 1 1 calc R U . . .
C117 C 0.6404(3) 0.5036(3) -0.3724(4) 0.132(3) Uani 1 1 d . U . . .
H11A H 0.6456 0.4899 -0.3404 0.198 Uiso 1 1 calc R U . . .
H11B H 0.6353 0.4784 -0.3960 0.198 Uiso 1 1 calc R U . . .
H11C H 0.6092 0.5239 -0.3751 0.198 Uiso 1 1 calc R U . . .
C120 C 0.7681(3) 0.8512(3) -0.1779(4) 0.153(4) Uani 1 1 d . U . . .
H12A H 0.7616 0.8560 -0.1447 0.230 Uiso 1 1 calc R U . . .
H12B H 0.7838 0.8797 -0.1898 0.230 Uiso 1 1 calc R U . . .
H12C H 0.7924 0.8248 -0.1798 0.230 Uiso 1 1 calc R U . . .
C39 C 0.2496(4) 0.4984(4) 0.8228(5) 0.191(5) Uani 1 1 d . U . . .
H39A H 0.2174 0.5042 0.8013 0.286 Uiso 1 1 calc R U . . .
H39B H 0.2482 0.4668 0.8363 0.286 Uiso 1 1 calc R U . . .
H39C H 0.2522 0.5217 0.8486 0.286 Uiso 1 1 calc R U . . .
C36 C 0.3282(4) 0.8245(4) 0.6036(5) 0.182(5) Uani 1 1 d . U . . .
H36A H 0.3262 0.8521 0.5827 0.274 Uiso 1 1 calc R U . . .
H36B H 0.3534 0.8019 0.5930 0.274 Uiso 1 1 calc R U . . .
H36C H 0.3399 0.8342 0.6363 0.274 Uiso 1 1 calc R U . . .
C136 C 0.5666(3) 0.9331(5) -0.0169(3) 0.160(4) Uani 1 1 d D U . . .
H13A H 0.5340 0.9156 -0.0136 0.240 Uiso 1 1 calc R U . . .
H13B H 0.5672 0.9425 -0.0502 0.240 Uiso 1 1 calc R U . . .
H13C H 0.5679 0.9611 0.0033 0.240 Uiso 1 1 calc R U . . .
C139 C 0.7162(6) 0.8196(10) 0.3675(6) 0.397(16) Uani 1 1 d . U . . .
H13G H 0.7387 0.7944 0.3822 0.595 Uiso 1 1 calc R U . . .
H13E H 0.7024 0.8383 0.3925 0.595 Uiso 1 1 calc R U . . .
H13F H 0.7370 0.8398 0.3486 0.595 Uiso 1 1 calc R U . . .
C16 C 0.4661(3) -0.4562(4) 0.5413(3) 0.145(4) Uani 1 1 d . U . . .
H16A H 0.4830 -0.4254 0.5464 0.217 Uiso 1 1 calc R U . . .
H16B H 0.4592 -0.4623 0.5071 0.217 Uiso 1 1 calc R U . . .
H16C H 0.4895 -0.4805 0.5562 0.217 Uiso 1 1 calc R U . . .
C20 C 0.3749(4) -0.2048(4) 0.8390(4) 0.173(5) Uani 1 1 d . U . . .
H20A H 0.3788 -0.1852 0.8677 0.259 Uiso 1 1 calc R U . . .
H20B H 0.3503 -0.2306 0.8432 0.259 Uiso 1 1 calc R U . . .
H20C H 0.3613 -0.1857 0.8115 0.259 Uiso 1 1 calc R U . . .
C76 C 0.4624(4) -0.0236(4) 0.8312(8) 0.305(12) Uani 1 1 d . U . . .
H76A H 0.4656 -0.0560 0.8203 0.457 Uiso 1 1 calc R U . . .
H76B H 0.4342 -0.0076 0.8111 0.457 Uiso 1 1 calc R U . . .
H76C H 0.4541 -0.0236 0.8643 0.457 Uiso 1 1 calc R U . . .
C1 C 0.4226(3) -0.2416(3) 0.7464(4) 0.114(2) Uani 1 1 d . U . . .
C2 C 0.4213(2) -0.2761(2) 0.7060(3) 0.0960(17) Uani 1 1 d . U . . .
C3 C 0.4152(2) -0.2607(3) 0.6587(3) 0.1028(19) Uani 1 1 d . U . . .
H3 H 0.4135 -0.2280 0.6520 0.123 Uiso 1 1 calc R U . . .
C4 C 0.4117(2) -0.2924(2) 0.6217(3) 0.0963(18) Uani 1 1 d . U . . .
H4 H 0.4068 -0.2818 0.5897 0.116 Uiso 1 1 calc R U . . .
C4A C 0.8143(5) 0.8332(4) -0.0256(4) 0.158(3) Uani 1 1 d . U . . .
H4A H 0.8360 0.8420 0.0025 0.189 Uiso 1 1 calc R U . . .
C5 C 0.4154(2) -0.3399(2) 0.6318(3) 0.0832(15) Uani 1 1 d . U . . .
C5A C 0.8573(10) 0.7576(6) -0.0157(9) 0.372(16) Uani 1 1 d D U . . .
H5A1 H 0.8517 0.7264 -0.0298 0.558 Uiso 1 1 calc R U . . .
H5A2 H 0.8922 0.7693 -0.0215 0.558 Uiso 1 1 calc R U . . .
H5A3 H 0.8552 0.7558 0.0187 0.558 Uiso 1 1 calc R U . . .
C6 C 0.4126(2) -0.3749(3) 0.5911(3) 0.0891(16) Uani 1 1 d . U . . .
C6A C 0.8062(10) 0.7732(7) -0.0847(7) 0.347(13) Uani 1 1 d . U . . .
H6A1 H 0.8392 0.7630 -0.0963 0.521 Uiso 1 1 calc R U . . .
H6A2 H 0.7905 0.7986 -0.1049 0.521 Uiso 1 1 calc DR U . . .
H6A3 H 0.7816 0.7467 -0.0855 0.521 Uiso 1 1 calc DR U . . .
C7 C 0.4209(2) -0.4391(3) 0.6498(3) 0.0883(16) Uani 1 1 d . U . . .
C8 C 0.4244(2) -0.4056(2) 0.6885(3) 0.0816(14) Uani 1 1 d . U . . .
C9 C 0.4309(2) -0.4210(2) 0.7355(3) 0.0979(17) Uani 1 1 d . U . . .
H9 H 0.4342 -0.4535 0.7425 0.117 Uiso 1 1 calc R U . . .
C10 C 0.4325(3) -0.3872(3) 0.7731(3) 0.1014(18) Uani 1 1 d . U . . .
H10 H 0.4355 -0.3975 0.8053 0.122 Uiso 1 1 calc R U . . .
C11 C 0.4298(2) -0.3402(2) 0.7632(3) 0.0881(16) Uani 1 1 d . U . . .
C12 C 0.4312(3) -0.3082(3) 0.8042(4) 0.116(2) Uani 1 1 d . U . . .
C13 C 0.4203(2) -0.3575(2) 0.6782(2) 0.0781(14) Uani 1 1 d . U . . .
C13A C 0.4865(4) 0.4478(4) 0.7454(5) 0.153(3) Uani 1 1 d . U . . .
H13D H 0.4573 0.4637 0.7288 0.183 Uiso 1 1 calc R U . . .
C14 C 0.42353(19) -0.3246(2) 0.7169(3) 0.0816(14) Uani 1 1 d . U . . .
C14A C 0.5703(4) 0.4092(4) 0.7449(4) 0.175(4) Uani 1 1 d D U . . .
H14A H 0.5932 0.3997 0.7209 0.262 Uiso 1 1 calc R U . . .
H14B H 0.5893 0.4312 0.7674 0.262 Uiso 1 1 calc R U . . .
H14C H 0.5601 0.3814 0.7622 0.262 Uiso 1 1 calc R U . . .
C15 C 0.4153(3) -0.4566(3) 0.5629(3) 0.118(2) Uani 1 1 d . U . . .
H15 H 0.4129 -0.4885 0.5774 0.141 Uiso 1 1 calc R U . . .
C15A C 0.5196(4) 0.4416(4) 0.6707(4) 0.159(3) Uani 1 1 d D U . . .
H15A H 0.5501 0.4272 0.6581 0.239 Uiso 1 1 calc R U . . .
H15B H 0.4870 0.4282 0.6545 0.239 Uiso 1 1 calc R U . . .
H15C H 0.5200 0.4756 0.6652 0.239 Uiso 1 1 calc R U . . .
O6A O 0.4496(4) 0.5193(4) 0.9239(4) 0.199(3) Uani 1 1 d D U . . .
C16A C 0.4097(9) 0.5485(9) 0.9125(8) 0.339(10) Uani 1 1 d D U . . .
H16D H 0.3870 0.5428 0.8841 0.406 Uiso 1 1 calc R U . . .
N6A N 0.3998(12) 0.5856(10) 0.9392(10) 0.462(14) Uani 1 1 d D U . . .
C18A C 0.3534(13) 0.6169(11) 0.9389(11) 0.48(2) Uani 1 1 d D U . . .
H18A H 0.3602 0.6407 0.9639 0.718 Uiso 1 1 calc R U . . .
H18B H 0.3469 0.6324 0.9079 0.718 Uiso 1 1 calc R U . . .
H18C H 0.3224 0.5983 0.9447 0.718 Uiso 1 1 calc R U . . .
C17A C 0.4303(16) 0.5762(12) 0.9860(11) 0.52(2) Uani 1 1 d D U . . .
H17A H 0.4251 0.6021 1.0079 0.779 Uiso 1 1 calc R U . . .
H17B H 0.4180 0.5468 0.9991 0.779 Uiso 1 1 calc R U . . .
H17C H 0.4678 0.5735 0.9820 0.779 Uiso 1 1 calc R U . . .
C17 C 0.3646(3) -0.4504(3) 0.5301(3) 0.104(2) Uani 1 1 d . U . . .
C18 C 0.4281(3) -0.2249(3) 0.8307(4) 0.139(3) Uani 1 1 d . U . . .
H18 H 0.4379 -0.2450 0.8593 0.166 Uiso 1 1 calc R U . . .
C19 C 0.4740(3) -0.1912(3) 0.8306(4) 0.140(3) Uani 1 1 d . U . . .
C19A C 0.6754(7) 0.9797(4) -0.2482(4) 0.198(5) Uani 1 1 d . U . . .
H19A H 0.6598 1.0097 -0.2452 0.237 Uiso 1 1 calc R U . . .
C20A C 0.7408(9) 0.9452(6) -0.2849(8) 0.328(12) Uani 1 1 d D U . . .
H20D H 0.7505 0.9344 -0.2522 0.491 Uiso 1 1 calc R U . . .
H20E H 0.7706 0.9620 -0.2961 0.491 Uiso 1 1 calc R U . . .
H20F H 0.7318 0.9180 -0.3055 0.491 Uiso 1 1 calc R U . . .
C21 C 0.2715(3) 0.7140(3) 0.6083(4) 0.116(2) Uani 1 1 d . U . . .
C21A C 0.6988(7) 1.0074(5) -0.3245(4) 0.224(7) Uani 1 1 d D U . . .
H21A H 0.7179 0.9918 -0.3485 0.336 Uiso 1 1 calc R U . . .
H21B H 0.6633 1.0159 -0.3388 0.336 Uiso 1 1 calc R U . . .
H21C H 0.7179 1.0358 -0.3132 0.336 Uiso 1 1 calc R U . . .
C22 C 0.2731(2) 0.6701(3) 0.6364(3) 0.1015(18) Uani 1 1 d . U . . .
C22A C 0.4598(7) 0.6958(6) 0.3892(8) 0.219(6) Uani 1 1 d . U . . .
H22A H 0.4376 0.7119 0.3653 0.263 Uiso 1 1 calc R U . . .
C23 C 0.2685(3) 0.6272(3) 0.6141(3) 0.112(2) Uani 1 1 d . U . . .
H23 H 0.2622 0.6252 0.5804 0.134 Uiso 1 1 calc R U . . .
C23A C 0.4595(7) 0.6312(7) 0.4435(5) 0.247(7) Uani 1 1 d D U . . .
H23A H 0.4339 0.6058 0.4459 0.370 Uiso 1 1 calc R U . . .
H23B H 0.4937 0.6177 0.4381 0.370 Uiso 1 1 calc R U . . .
H23C H 0.4632 0.6493 0.4731 0.370 Uiso 1 1 calc R U . . .
C24 C 0.2730(3) 0.5857(3) 0.6421(4) 0.114(2) Uani 1 1 d . U . . .
H24 H 0.2707 0.5561 0.6266 0.137 Uiso 1 1 calc R U . . .
C24A C 0.3839(5) 0.6442(6) 0.3812(8) 0.266(8) Uani 1 1 d . U . . .
H24A H 0.3585 0.6480 0.4046 0.399 Uiso 1 1 calc R U . . .
H24B H 0.3859 0.6111 0.3723 0.399 Uiso 1 1 calc DR U . . .
H24C H 0.3724 0.6629 0.3528 0.399 Uiso 1 1 calc DR U . . .
C25 C 0.2804(2) 0.5870(2) 0.6886(4) 0.1050(18) Uani 1 1 d . U . . .
C26 C 0.2839(3) 0.5419(3) 0.7174(4) 0.119(2) Uani 1 1 d . U . . .
C27 C 0.3011(3) 0.5878(3) 0.7905(4) 0.113(2) Uani 1 1 d . U . . .
C28 C 0.2967(2) 0.6321(2) 0.7632(3) 0.1012(17) Uani 1 1 d . U . . .
C28A C 0.6252(3) 0.6516(5) 0.4787(4) 0.139(3) Uani 1 1 d . U . . .
H28A H 0.6181 0.6610 0.5096 0.166 Uiso 1 1 calc R U . . .
C29 C 0.3004(3) 0.6760(3) 0.7848(3) 0.109(2) Uani 1 1 d . U . . .
H29 H 0.3059 0.6779 0.8186 0.131 Uiso 1 1 calc R U . . .
C29A C 0.5946(5) 0.5734(4) 0.5054(4) 0.171(4) Uani 1 1 d D U . . .
H29A H 0.5886 0.5428 0.4899 0.257 Uiso 1 1 calc R U . . .
H29B H 0.6214 0.5702 0.5329 0.257 Uiso 1 1 calc R U . . .
H29C H 0.5616 0.5847 0.5161 0.257 Uiso 1 1 calc R U . . .
C30 C 0.2964(3) 0.7167(3) 0.7585(3) 0.110(2) Uani 1 1 d . U . . .
H30 H 0.3005 0.7460 0.7747 0.132 Uiso 1 1 calc R U . . .
C30A C 0.6164(9) 0.5880(6) 0.4250(5) 0.300(11) Uani 1 1 d D U . . .
H30A H 0.6062 0.5548 0.4246 0.451 Uiso 1 1 calc R U . . .
H30B H 0.5925 0.6053 0.4016 0.451 Uiso 1 1 calc R U . . .
H30C H 0.6527 0.5909 0.4170 0.451 Uiso 1 1 calc R U . . .
C31 C 0.2866(2) 0.7166(3) 0.7090(3) 0.1009(18) Uani 1 1 d . U . . .
C31A C 0.7125(11) 0.8465(11) 0.5267(11) 0.296(8) Uani 1 1 d . U . . .
H31A H 0.7471 0.8361 0.5228 0.355 Uiso 1 1 calc R U . . .
C32 C 0.2830(3) 0.7596(3) 0.6809(3) 0.1046(19) Uani 1 1 d . U . . .
C33 C 0.2867(2) 0.6310(2) 0.7122(3) 0.0952(17) Uani 1 1 d . U . . .
C34 C 0.2825(2) 0.6727(2) 0.6853(3) 0.0932(16) Uani 1 1 d . U . . .
C34A C 0.3834(5) 0.3648(4) 0.7618(4) 0.164(3) Uani 1 1 d D U . . .
H34A H 0.4062 0.3409 0.7755 0.197 Uiso 1 1 calc R U . . .
C35 C 0.2744(3) 0.8020(3) 0.6018(4) 0.137(3) Uani 1 1 d . U . . .
H35 H 0.2630 0.7930 0.5680 0.164 Uiso 1 1 calc R U . . .
C35A C 0.3562(7) 0.4087(5) 0.6903(6) 0.231(7) Uani 1 1 d D U . . .
H35A H 0.3625 0.4082 0.6567 0.347 Uiso 1 1 calc R U . . .
H35B H 0.3184 0.4044 0.6927 0.347 Uiso 1 1 calc R U . . .
H35C H 0.3676 0.4390 0.7043 0.347 Uiso 1 1 calc R U . . .
C36A C 0.4134(5) 0.3389(4) 0.6867(5) 0.200(5) Uani 1 1 d D U . . .
H36D H 0.4105 0.3496 0.6535 0.300 Uiso 1 1 calc R U . . .
H36E H 0.4507 0.3376 0.6995 0.300 Uiso 1 1 calc R U . . .
H36F H 0.3977 0.3075 0.6881 0.300 Uiso 1 1 calc R U . . .
C37 C 0.2321(3) 0.8334(3) 0.6186(4) 0.136(3) Uani 1 1 d . U . . .
C38 C 0.2967(3) 0.5024(3) 0.7958(4) 0.136(3) Uani 1 1 d . U . . .
H38 H 0.2923 0.4764 0.7720 0.163 Uiso 1 1 calc R U . . .
C40 C 0.3504(3) 0.4950(3) 0.8212(3) 0.110(2) Uani 1 1 d . U . . .
C41 C 0.5400(2) 0.6970(3) 0.5905(3) 0.0939(17) Uani 1 1 d . U . . .
C42 C 0.5492(2) 0.6636(3) 0.6326(2) 0.0853(15) Uani 1 1 d . U . . .
C43 C 0.5465(3) 0.6174(3) 0.6268(3) 0.1048(19) Uani 1 1 d . U . . .
H43 H 0.5399 0.6051 0.5955 0.126 Uiso 1 1 calc R U . . .
C44 C 0.5530(3) 0.5864(3) 0.6645(4) 0.112(2) Uani 1 1 d . U . . .
H44 H 0.5493 0.5535 0.6592 0.134 Uiso 1 1 calc R U . . .
C45 C 0.5644(2) 0.6030(2) 0.7083(3) 0.0943(16) Uani 1 1 d . U . . .
C46 C 0.5741(3) 0.5713(3) 0.7501(4) 0.116(2) Uani 1 1 d . U . . .
C47 C 0.5922(3) 0.6382(3) 0.8048(4) 0.113(2) Uani 1 1 d . U . . .
C48 C 0.5796(2) 0.6707(3) 0.7623(2) 0.0909(16) Uani 1 1 d . U . . .
C49 C 0.5821(3) 0.7176(3) 0.7698(2) 0.0939(18) Uani 1 1 d . U . . .
H49 H 0.5908 0.7297 0.8010 0.113 Uiso 1 1 calc R U . . .
C50 C 0.5715(3) 0.7483(2) 0.7308(3) 0.0928(17) Uani 1 1 d . U . . .
H50 H 0.5707 0.7812 0.7362 0.111 Uiso 1 1 calc R U . . .
C51 C 0.5625(2) 0.7317(2) 0.6855(2) 0.0748(13) Uani 1 1 d . U . . .
C52 C 0.5520(3) 0.7638(3) 0.6450(3) 0.0929(16) Uani 1 1 d . U . . .
C53 C 0.5675(2) 0.6524(2) 0.7164(2) 0.0815(14) Uani 1 1 d . U . . .
C54 C 0.55897(18) 0.6836(2) 0.6771(2) 0.0722(13) Uani 1 1 d . U . . .
C61 C 0.5155(3) 0.2769(3) 0.8053(4) 0.112(2) Uani 1 1 d . U . . .
C62 C 0.5129(2) 0.2277(3) 0.8024(3) 0.0928(16) Uani 1 1 d . U . . .
C63 C 0.5059(3) 0.2051(3) 0.7571(3) 0.112(2) Uani 1 1 d . U . . .
H63 H 0.5036 0.2237 0.7290 0.134 Uiso 1 1 calc R U . . .
C64 C 0.5024(3) 0.1581(3) 0.7534(3) 0.117(2) Uani 1 1 d . U . . .
H64 H 0.4980 0.1439 0.7228 0.140 Uiso 1 1 calc R U . . .
C65 C 0.5050(3) 0.1299(3) 0.7940(3) 0.0991(17) Uani 1 1 d . U . . .
C66 C 0.5018(3) 0.0774(3) 0.7909(4) 0.116(2) Uani 1 1 d . U . . .
C67 C 0.5100(3) 0.0701(2) 0.8771(3) 0.0977(18) Uani 1 1 d . U . . .
C68 C 0.5123(2) 0.1225(2) 0.8816(3) 0.0836(15) Uani 1 1 d . U . . .
C69 C 0.5178(3) 0.1420(3) 0.9243(3) 0.0969(18) Uani 1 1 d . U . . .
H69 H 0.5191 0.1225 0.9518 0.116 Uiso 1 1 calc R U . . .
C70 C 0.5218(3) 0.1918(3) 0.9298(3) 0.1018(19) Uani 1 1 d . U . . .
H70 H 0.5261 0.2059 0.9605 0.122 Uiso 1 1 calc R U . . .
C71 C 0.5189(2) 0.2198(2) 0.8877(3) 0.0913(16) Uani 1 1 d . U . . .
C72 C 0.5201(3) 0.2723(3) 0.8929(3) 0.1049(19) Uani 1 1 d . U . . .
C73 C 0.5109(2) 0.1503(2) 0.8400(2) 0.0796(14) Uani 1 1 d . U . . .
C74 C 0.5148(2) 0.1996(2) 0.8444(3) 0.0825(15) Uani 1 1 d . U . . .
C75 C 0.5082(3) -0.0008(2) 0.8286(4) 0.128(3) Uani 1 1 d . U . . .
H75 H 0.5115 -0.0046 0.7939 0.154 Uiso 1 1 calc R U . . .
C77 C 0.5627(2) -0.0160(2) 0.8487(2) 0.0771(14) Uani 1 1 d . U . . .
C78 C 0.5167(3) 0.3495(3) 0.8537(3) 0.118(2) Uani 1 1 d . U . . .
H78 H 0.5135 0.3608 0.8200 0.142 Uiso 1 1 calc R U . . .
C79 C 0.5651(3) 0.3739(3) 0.8784(4) 0.135(3) Uani 1 1 d . U . . .
H79A H 0.5734 0.3608 0.9104 0.202 Uiso 1 1 calc R U . . .
H79B H 0.5580 0.4076 0.8808 0.202 Uiso 1 1 calc R U . . .
H79C H 0.5951 0.3691 0.8600 0.202 Uiso 1 1 calc R U . . .
C80 C 0.4632(3) 0.3629(3) 0.8730(3) 0.107(2) Uani 1 1 d . U . . .
C81 C 0.8329(2) 0.7606(3) 0.5947(3) 0.1048(18) Uani 1 1 d . U . . .
C82 C 0.8402(2) 0.7482(3) 0.6460(3) 0.0951(16) Uani 1 1 d . U . . .
C83 C 0.8419(3) 0.7850(3) 0.6796(3) 0.111(2) Uani 1 1 d . U . . .
H83 H 0.8388 0.8169 0.6699 0.134 Uiso 1 1 calc R U . . .
C84 C 0.8481(3) 0.7729(3) 0.7269(3) 0.112(2) Uani 1 1 d . U . . .
H84 H 0.8509 0.7972 0.7502 0.134 Uiso 1 1 calc R U . . .
C85 C 0.8506(2) 0.7255(3) 0.7423(3) 0.0973(17) Uani 1 1 d . U . . .
C86 C 0.8592(3) 0.7149(3) 0.7942(3) 0.1098(19) Uani 1 1 d . U . . .
C87 C 0.8622(3) 0.6281(3) 0.7729(3) 0.115(2) Uani 1 1 d . U . . .
C88 C 0.8544(2) 0.6428(3) 0.7216(3) 0.0949(16) Uani 1 1 d . U . . .
C89 C 0.8518(3) 0.6069(3) 0.6877(3) 0.1012(19) Uani 1 1 d . U . . .
H89 H 0.8537 0.5749 0.6970 0.121 Uiso 1 1 calc R U . . .
C90 C 0.8463(3) 0.6195(3) 0.6411(3) 0.1027(19) Uani 1 1 d . U . . .
H90 H 0.8458 0.5953 0.6178 0.123 Uiso 1 1 calc R U . . .
C91 C 0.8415(2) 0.6658(3) 0.6254(3) 0.0944(16) Uani 1 1 d . U . . .
C92 C 0.8345(3) 0.6773(3) 0.5744(3) 0.111(2) Uani 1 1 d . U . . .
C93 C 0.8498(2) 0.6911(2) 0.7082(3) 0.0858(15) Uani 1 1 d . U . . .
C94 C 0.8438(2) 0.7031(2) 0.6597(3) 0.0846(15) Uani 1 1 d . U . . .
C101 C 0.7036(2) 0.5743(2) -0.3045(3) 0.0876(16) Uani 1 1 d . U . . .
C102 C 0.7091(2) 0.6235(2) -0.2782(3) 0.0819(15) Uani 1 1 d . U . . .
C103 C 0.7172(3) 0.6239(3) -0.2287(3) 0.0991(18) Uani 1 1 d . U . . .
H103 H 0.7218 0.5953 -0.2113 0.119 Uiso 1 1 calc R U . . .
C104 C 0.7183(3) 0.6659(3) -0.2057(3) 0.0983(18) Uani 1 1 d . U . . .
H104 H 0.7204 0.6666 -0.1719 0.118 Uiso 1 1 calc R U . . .
C105 C 0.7165(2) 0.7075(2) -0.2311(3) 0.0873(16) Uani 1 1 d . U . . .
C106 C 0.7174(3) 0.7556(3) -0.2055(3) 0.1054(19) Uani 1 1 d . U . . .
C107 C 0.7118(3) 0.7949(3) -0.2816(4) 0.108(2) Uani 1 1 d . U . . .
C108 C 0.7075(2) 0.7485(2) -0.3072(3) 0.0862(16) Uani 1 1 d . U . . .
C109 C 0.6999(3) 0.7472(2) -0.3560(3) 0.0971(18) Uani 1 1 d . U . . .
H109 H 0.6977 0.7754 -0.3740 0.116 Uiso 1 1 calc R U . . .
C110 C 0.6955(3) 0.7042(2) -0.3783(2) 0.0908(17) Uani 1 1 d . U . . .
H110 H 0.6905 0.7032 -0.4121 0.109 Uiso 1 1 calc R U . . .
C111 C 0.6981(2) 0.6631(2) -0.3533(2) 0.0783(14) Uani 1 1 d . U . . .
C112 C 0.6913(2) 0.6175(2) -0.3798(3) 0.0860(15) Uani 1 1 d . U . . .
C113 C 0.7094(2) 0.7079(2) -0.2805(2) 0.0754(14) Uani 1 1 d . U . . .
C114 C 0.70597(19) 0.6632(2) -0.3047(2) 0.0707(13) Uani 1 1 d . U . . .
C115 C 0.6885(2) 0.5322(2) -0.3810(3) 0.0943(18) Uani 1 1 d . U . . .
H115 H 0.6829 0.5418 -0.4153 0.113 Uiso 1 1 calc R U . . .
C116 C 0.7411(2) 0.5052(2) -0.3751(2) 0.0707(14) Uani 1 1 d . U . . .
C118 C 0.7166(3) 0.8407(3) -0.2078(3) 0.123(3) Uani 1 1 d . U . . .
H118 H 0.7137 0.8652 -0.2333 0.148 Uiso 1 1 calc R U . . .
C119 C 0.6664(3) 0.8453(2) -0.1845(3) 0.0959(19) Uani 1 1 d . U . . .
C121 C 0.6267(3) 0.9264(4) 0.0838(4) 0.132(2) Uani 1 1 d D U . . .
C122 C 0.6338(3) 0.9103(4) 0.1365(3) 0.115(2) Uani 1 1 d D U . . .
C123 C 0.6437(3) 0.9410(4) 0.1715(4) 0.130(2) Uani 1 1 d . U . . .
H123 H 0.6464 0.9734 0.1643 0.156 Uiso 1 1 calc R U . . .
C124 C 0.6503(3) 0.9261(4) 0.2196(4) 0.130(2) Uani 1 1 d . U . . .
H124 H 0.6558 0.9483 0.2447 0.156 Uiso 1 1 calc R U . . .
C125 C 0.6488(3) 0.8802(4) 0.2290(3) 0.112(2) Uani 1 1 d . U . . .
C126 C 0.6582(4) 0.8615(6) 0.2802(4) 0.154(3) Uani 1 1 d . U . . .
C127 C 0.6463(4) 0.7801(5) 0.2510(4) 0.152(3) Uani 1 1 d . U . . .
C128 C 0.6381(3) 0.7987(3) 0.2017(3) 0.1088(19) Uani 1 1 d . U . . .
C129 C 0.6279(4) 0.7668(4) 0.1651(4) 0.140(3) Uani 1 1 d . U . . .
H129 H 0.6265 0.7343 0.1728 0.168 Uiso 1 1 calc R U . . .
C130 C 0.6195(4) 0.7800(4) 0.1174(4) 0.144(3) Uani 1 1 d . U . . .
H130 H 0.6124 0.7576 0.0927 0.172 Uiso 1 1 calc R U . . .
C131 C 0.6218(3) 0.8274(4) 0.1082(3) 0.117(2) Uani 1 1 d . U . . .
C132 C 0.6119(4) 0.8416(5) 0.0579(4) 0.146(3) Uani 1 1 d . U . . .
C133 C 0.6397(2) 0.8470(3) 0.1931(2) 0.0924(16) Uani 1 1 d . U . . .
C134 C 0.6312(2) 0.8630(3) 0.1451(3) 0.0991(17) Uani 1 1 d . U . . .
C135 C 0.6125(3) 0.9030(4) -0.0023(3) 0.148(3) Uani 1 1 d D U . . .
H135 H 0.6078 0.8741 -0.0223 0.178 Uiso 1 1 calc R U . . .
C137 C 0.6676(3) 0.9240(3) -0.0108(3) 0.100(2) Uani 1 1 d D U . . .
C138 C 0.6715(4) 0.7986(6) 0.3362(3) 0.194(5) Uani 1 1 d . U . . .
H138 H 0.6829 0.7653 0.3329 0.232 Uiso 1 1 calc R U . . .
C140 C 0.6199(3) 0.7939(5) 0.3573(3) 0.162(4) Uani 1 1 d . U . . .
Ca1 Ca 0.66611(4) 0.95461(4) -0.13206(4) 0.0664(3) Uani 1 1 d . . . . .
Ca2 Ca 0.77202(4) 0.94412(4) -0.02719(4) 0.0791(4) Uani 1 1 d . . . . .
Ca3 Ca 0.56171(5) -0.13707(5) 0.83527(6) 0.1042(5) Uani 1 1 d D . . . .
Ca4 Ca 0.46022(6) 0.48095(5) 0.85504(7) 0.1135(6) Uani 1 1 d . . . . .
Ca5 Ca 0.35587(7) 0.38636(6) 0.87277(8) 0.1356(7) Uani 1 1 d D . . . .
Ca6 Ca 0.52964(5) 0.79584(8) 0.40608(5) 0.1256(7) Uani 1 1 d . . . . .
Ca7 Ca 0.66254(5) 0.76343(9) 0.47399(6) 0.1277(7) Uani 1 1 d . . . . .
N1 N 0.4259(3) -0.2578(3) 0.7908(3) 0.1229(19) Uani 1 1 d . U . . .
N2 N 0.41786(18) -0.4222(2) 0.6042(2) 0.0896(13) Uani 1 1 d . U . . .
N2A N 0.8169(5) 0.7896(3) -0.0372(3) 0.171(3) Uani 1 1 d D U . . .
N3 N 0.2771(2) 0.7557(2) 0.6328(3) 0.1132(17) Uani 1 1 d . U . . .
N4 N 0.2930(2) 0.5468(2) 0.7661(3) 0.1183(18) Uani 1 1 d . U . . .
N5A N 0.5220(3) 0.4325(3) 0.7210(3) 0.147(3) Uani 1 1 d D U . . .
N7 N 0.5197(2) 0.2977(2) 0.8509(3) 0.1095(16) Uani 1 1 d . U . . .
N7A N 0.6952(7) 0.9767(4) -0.2862(4) 0.239(6) Uani 1 1 d D U . . .
N8 N 0.5056(2) 0.0526(2) 0.8316(3) 0.1098(17) Uani 1 1 d . U . . .
N8A N 0.4410(4) 0.6619(4) 0.4039(4) 0.160(3) Uani 1 1 d D U . . .
N10A N 0.6130(3) 0.6071(4) 0.4715(2) 0.138(2) Uani 1 1 d D U . . .
N11 N 0.69327(18) 0.57674(17) -0.3533(2) 0.0864(13) Uani 1 1 d . U . . .
N11A N 0.7077(12) 0.8728(11) 0.5663(10) 0.349(10) Uani 1 1 d D U . . .
N12 N 0.7164(2) 0.7945(2) -0.2341(3) 0.1019(16) Uani 1 1 d . U . . .
N12A N 0.3853(4) 0.3718(3) 0.7150(4) 0.173(3) Uani 1 1 d D U . . .
N13 N 0.6141(3) 0.8868(4) 0.0491(3) 0.144(2) Uani 1 1 d D U . . .
N14 N 0.6602(3) 0.8142(5) 0.2867(3) 0.159(3) Uani 1 1 d . U . . .
O1 O 0.4173(2) -0.1998(2) 0.7372(3) 0.144(2) Uani 1 1 d . U . . .
O1A O 0.7575(2) 1.02172(18) -0.01321(17) 0.1195(16) Uani 1 1 d D U . . .
O2 O 0.40939(17) -0.36305(18) 0.5509(2) 0.1065(14) Uani 1 1 d . U . . .
O2A O 0.7873(3) 0.86596(19) -0.04620(19) 0.1252(17) Uani 1 1 d . U . . .
O3 O 0.4226(2) -0.48167(19) 0.6567(2) 0.1215(16) Uani 1 1 d . U . . .
O4 O 0.4361(3) -0.3196(2) 0.8446(3) 0.144(2) Uani 1 1 d . U . . .
O4A O 0.5392(5) -0.1056(3) 0.7635(4) 0.216(4) Uani 1 1 d D U . . .
O5 O 0.36582(17) -0.45870(19) 0.48566(19) 0.1117(15) Uani 1 1 d . U . . .
O5A O 0.4870(3) 0.4435(2) 0.7892(3) 0.162(3) Uani 1 1 d . U . . .
O6 O 0.32459(17) -0.43846(17) 0.54813(16) 0.1009(13) Uani 1 1 d . U . . .
O7 O 0.4703(2) -0.1501(2) 0.8452(3) 0.164(3) Uani 1 1 d . U . . .
O7A O 0.6701(4) 0.9558(2) -0.2139(2) 0.171(3) Uani 1 1 d . U . . .
O8 O 0.5128(2) -0.20455(19) 0.8090(2) 0.1311(19) Uani 1 1 d . U . . .
O8A O 0.5030(3) 0.7142(4) 0.3994(4) 0.199(3) Uani 1 1 d . U . . .
O9 O 0.2648(3) 0.7130(2) 0.5644(3) 0.160(2) Uani 1 1 d . U . . .
O10 O 0.2755(2) 0.50369(19) 0.6984(3) 0.147(2) Uani 1 1 d . U . . .
O10A O 0.6426(3) 0.6839(3) 0.4582(2) 0.163(3) Uani 1 1 d . U . . .
O11 O 0.3113(3) 0.5871(2) 0.8338(3) 0.142(2) Uani 1 1 d . U . . .
O11A O 0.6746(5) 0.8335(7) 0.4926(5) 0.284(7) Uani 1 1 d . U . . .
O12 O 0.2888(2) 0.79833(19) 0.6999(3) 0.139(2) Uani 1 1 d . U . . .
O12A O 0.3549(3) 0.3861(2) 0.7918(3) 0.166(2) Uani 1 1 d D U . . .
O13 O 0.2377(2) 0.8768(2) 0.6167(3) 0.148(2) Uani 1 1 d . U . . .
O13A O 0.3751(8) 0.3881(9) 0.9537(5) 0.463(17) Uani 1 1 d D U . . .
C37A C 0.4166(14) 0.3655(13) 0.9737(9) 0.499(19) Uani 1 1 d D U . . .
H37A H 0.4300 0.3428 0.9536 0.599 Uiso 1 1 calc R U . . .
N13A N 0.4439(11) 0.3684(11) 1.0172(9) 0.547(19) Uani 1 1 d D U . . .
C39A C 0.4707(17) 0.3253(15) 1.0386(11) 0.66(3) Uani 1 1 d D U . . .
H39D H 0.4888 0.3330 1.0701 0.992 Uiso 1 1 calc R U . . .
H39E H 0.4444 0.3008 1.0418 0.992 Uiso 1 1 calc R U . . .
H39F H 0.4966 0.3141 1.0180 0.992 Uiso 1 1 calc R U . . .
C38A C 0.4164(14) 0.3948(11) 1.0505(12) 0.56(2) Uani 1 1 d D U . . .
H38A H 0.4378 0.3959 1.0814 0.837 Uiso 1 1 calc R U . . .
H38B H 0.4101 0.4269 1.0385 0.837 Uiso 1 1 calc R U . . .
H38C H 0.3825 0.3797 1.0540 0.837 Uiso 1 1 calc R U . . .
O14 O 0.1904(2) 0.8134(2) 0.6271(3) 0.162(3) Uani 1 1 d . U . . .
O15 O 0.38882(19) 0.51495(19) 0.8063(2) 0.1263(17) Uani 1 1 d . U . . .
O16 O 0.3563(2) 0.4663(2) 0.8548(3) 0.1321(18) Uani 1 1 d . U . . .
O17 O 0.53265(18) 0.6829(2) 0.55033(18) 0.1287(19) Uani 1 1 d D U . . .
O18 O 0.5688(3) 0.5283(2) 0.7435(3) 0.153(2) Uani 1 1 d D U . . .
O19 O 0.6047(3) 0.6516(3) 0.8443(2) 0.144(2) Uani 1 1 d . U . . .
O20 O 0.5540(3) 0.8068(2) 0.6508(2) 0.1307(18) Uani 1 1 d . U . . .
O21 O 0.5051(2) 0.54680(18) 0.8283(2) 0.133(2) Uani 1 1 d . U . . .
O22 O 0.5563(2) 0.4943(2) 0.8705(3) 0.145(2) Uani 1 1 d . U . . .
O23 O 0.56424(18) 0.7829(3) 0.4840(2) 0.152(3) Uani 1 1 d . U . . .
O24 O 0.61906(18) 0.7550(2) 0.54314(17) 0.1262(19) Uani 1 1 d . U . . .
O25 O 0.5161(2) 0.3034(2) 0.7710(3) 0.145(2) Uani 1 1 d . U . . .
O26 O 0.4958(4) 0.0576(2) 0.7511(3) 0.182(3) Uani 1 1 d . U . . .
O27 O 0.5118(3) 0.04490(19) 0.9115(3) 0.146(2) Uani 1 1 d . U . . .
O28 O 0.5214(2) 0.2913(2) 0.9313(3) 0.1335(18) Uani 1 1 d . U . . .
O29 O 0.56872(15) -0.05943(13) 0.85781(15) 0.0814(10) Uani 1 1 d . U . . .
O30 O 0.59837(16) 0.01279(14) 0.85595(18) 0.0976(13) Uani 1 1 d . U . . .
O31 O 0.45688(19) 0.40486(17) 0.88292(19) 0.1107(14) Uani 1 1 d . U . . .
O32 O 0.42733(18) 0.33353(17) 0.8692(2) 0.1153(15) Uani 1 1 d . U . . .
O33 O 0.8280(2) 0.8007(2) 0.5808(2) 0.1357(19) Uani 1 1 d . U . . .
O34 O 0.8591(2) 0.7431(2) 0.8245(2) 0.141(2) Uani 1 1 d . U . . .
O35 O 0.8671(4) 0.5880(3) 0.7849(2) 0.179(3) Uani 1 1 d . U . . .
O36 O 0.8285(3) 0.6465(2) 0.5448(2) 0.144(2) Uani 1 1 d . U . . .
O37 O 0.73533(18) 0.7421(2) 0.52869(19) 0.134(2) Uani 1 1 d . U . . .
O38 O 0.7547(2) 0.7605(3) 0.4570(2) 0.155(3) Uani 1 1 d . U . . .
O39 O 0.95947(19) 0.6880(3) 0.84682(18) 0.133(2) Uani 1 1 d . U . . .
O40 O 0.9383(2) 0.6836(3) 0.9193(2) 0.143(2) Uani 1 1 d . U . . .
O41 O 0.7070(2) 0.53832(17) -0.2834(2) 0.1149(16) Uani 1 1 d . U . . .
O42 O 0.7179(2) 0.7574(2) -0.1629(2) 0.1374(19) Uani 1 1 d . U . . .
O43 O 0.7123(2) 0.83226(19) -0.3065(2) 0.1363(19) Uani 1 1 d . U . . .
O44 O 0.6846(2) 0.61665(18) -0.4231(2) 0.1186(16) Uani 1 1 d . U . . .
O45 O 0.78186(15) 0.52466(13) -0.36020(15) 0.0840(11) Uani 1 1 d . U . . .
O46 O 0.73843(13) 0.46313(12) -0.39093(13) 0.0711(9) Uani 1 1 d . U . . .
O47 O 0.6283(2) 0.8231(2) -0.1999(2) 0.1246(18) Uani 1 1 d . U . . .
O48 O 0.66479(17) 0.87621(15) -0.15149(18) 0.0987(13) Uani 1 1 d . U . . .
O49 O 0.6310(3) 0.9660(3) 0.0758(3) 0.183(3) Uani 1 1 d . U . . .
O50 O 0.6653(4) 0.8870(5) 0.3132(3) 0.233(4) Uani 1 1 d . U . . .
O51 O 0.6422(5) 0.7407(4) 0.2608(4) 0.242(5) Uani 1 1 d . U . . .
O52 O 0.6004(4) 0.8160(4) 0.0249(3) 0.187(3) Uani 1 1 d . U . . .
O53 O 0.70624(18) 0.9155(2) 0.01785(18) 0.1154(16) Uani 1 1 d . U . . .
O54 O 0.66997(15) 0.94104(14) -0.05162(15) 0.0824(11) Uani 1 1 d . U . . .
O55 O 0.5771(2) 0.8034(3) 0.33568(19) 0.160(3) Uani 1 1 d . U . . .
O56 O 0.62484(18) 0.7808(3) 0.4000(2) 0.181(3) Uani 1 1 d . 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
C56 C55 1.466(12) . ?
C57 O21 1.256(10) . ?
C57 O22 1.257(10) . ?
C57 C55 1.585(10) . ?
C57 Ca4 2.705(7) . ?
C55 N6 1.491(9) . ?
N6 C46 1.319(11) . ?
N6 C47 1.446(12) . ?
C59 C58 1.510(5) . ?
C60 O23 1.247(8) . ?
C60 O24 1.264(8) . ?
C60 C58 1.526(4) . ?
C60 Ca7 2.830(5) . ?
C58 N5 1.477(8) . ?
N5 C52 1.371(9) . ?
N5 C41 1.398(9) . ?
C96 C95 1.472(12) . ?
C97 O38 1.237(9) . ?
C97 O37 1.252(9) . ?
C97 C95 1.514(11) . ?
C97 Ca7 2.719(8) . ?
C95 N9 1.417(10) . ?
N9 C92 1.358(10) . ?
N9 C81 1.433(11) . ?
C99 C98 1.580(13) . ?
C100 O40 1.239(9) . ?
C100 O39 1.243(9) . ?
C100 C98 1.492(12) . ?
C100 Ca6 2.742(8) 4_676 ?
C98 N10 1.457(10) . ?
N10 C87 1.400(11) . ?
N10 C86 1.463(11) . ?
C32A N11A 1.60(3) . ?
N1A C1A 1.321(8) . ?
N1A C2A 1.459(8) . ?
N1A C3A 1.459(8) . ?
C1A O1A 1.315(7) . ?
C43A N14A 1.265(15) . ?
C43A O4A 1.289(12) . ?
N14A C44A 1.461(15) . ?
N14A C45A 1.565(18) . ?
O9A C25A 1.323(8) . ?
O9A Ca6 2.275(11) . ?
C25A N9A 1.325(8) . ?
C25A Ca6 3.183(14) . ?
N9A C27A 1.461(9) . ?
N9A C26A 1.463(9) . ?
O3A C46A 1.326(10) . ?
O3A Ca3 2.311(10) . ?
C46A N16A 1.335(12) . ?
N16A C47A 1.461(11) . ?
N16A C48A 1.483(12) . ?
O1S C1S 1.293(13) . ?
C1S N1S 1.366(13) . ?
N1S C2S 1.446(13) . ?
N1S C3S 1.470(13) . ?
C33A N11A 1.486(18) . ?
C117 C115 1.514(10) . ?
C120 C118 1.512(12) . ?
C39 C38 1.498(12) . ?
C36 C35 1.511(13) . ?
C136 C135 1.473(11) . ?
C139 C138 1.488(19) . ?
C16 C15 1.492(11) . ?
C20 C18 1.511(13) . ?
C76 C75 1.344(12) . ?
C1 O1 1.223(10) . ?
C1 N1 1.330(11) . ?
C1 C2 1.503(11) . ?
C2 C3 1.400(11) . ?
C2 C14 1.416(10) . ?
C3 C4 1.376(10) . ?
C4 C5 1.383(9) . ?
C4A O2A 1.264(11) . ?
C4A N2A 1.286(13) . ?
C5 C13 1.396(9) . ?
C5 C6 1.518(10) . ?
C5A N2A 1.458(14) . ?
C6 O2 1.181(8) . ?
C6 N2 1.400(9) . ?
C6A N2A 1.418(19) . ?
C7 O3 1.226(8) . ?
C7 N2 1.370(9) . ?
C7 C8 1.448(9) . ?
C8 C9 1.390(10) . ?
C8 C13 1.402(9) . ?
C9 C10 1.431(10) . ?
C10 C11 1.368(10) . ?
C11 C14 1.376(9) . ?
C11 C12 1.469(11) . ?
C12 O4 1.182(10) . ?
C12 N1 1.485(12) . ?
C13 C14 1.433(9) . ?
C13A O5A 1.243(13) . ?
C13A N5A 1.274(12) . ?
C14A N5A 1.494(11) . ?
C15 C17 1.517(11) . ?
C15 N2 1.519(9) . ?
C15A N5A 1.440(11) . ?
O6A C16A 1.327(14) . ?
O6A Ca4 2.272(9) . ?
C16A N6A 1.337(15) . ?
C16A Ca4 2.908(18) . ?
N6A C18A 1.481(15) . ?
N6A C17A 1.482(16) . ?
C17 O6 1.238(8) . ?
C17 O5 1.281(9) . ?
C17 Ca2 2.718(7) 4_566 ?
C18 N1 1.464(10) . ?
C18 C19 1.515(11) . ?
C19 O7 1.249(9) . ?
C19 O8 1.275(9) . ?
C19 Ca3 2.707(7) . ?
C19A O7A 1.206(11) . ?
C19A N7A 1.239(14) . ?
C20A N7A 1.467(13) . ?
C21 O9 1.234(11) . ?
C21 N3 1.375(11) . ?
C21 C22 1.478(12) . ?
C21A N7A 1.402(13) . ?
C22 C23 1.375(10) . ?
C22 C34 1.378(10) . ?
C22A N8A 1.175(17) . ?
C22A O8A 1.225(16) . ?
C23 C24 1.417(12) . ?
C23A N8A 1.457(14) . ?
C24 C25 1.308(11) . ?
C24A N8A 1.606(16) . ?
C25 C33 1.422(10) . ?
C25 C26 1.515(13) . ?
C26 O10 1.223(9) . ?
C26 N4 1.378(11) . ?
C27 O11 1.221(10) . ?
C27 N4 1.359(10) . ?
C27 C28 1.478(12) . ?
C28 C29 1.391(10) . ?
C28 C33 1.435(11) . ?
C28A O10A 1.199(12) . ?
C28A N10A 1.316(13) . ?
C29 C30 1.374(11) . ?
C29A N10A 1.468(12) . ?
C30 C31 1.396(11) . ?
C30A N10A 1.431(12) . ?
C31 C34 1.416(9) . ?
C31 C32 1.457(11) . ?
C31A O11A 1.34(3) . ?
C31A N11A 1.36(3) . ?
C31A Ca7 3.00(3) . ?
C32 O12 1.227(8) . ?
C32 N3 1.356(10) . ?
C33 C34 1.407(10) . ?
C34A O12A 1.321(11) . ?
C34A N12A 1.343(11) . ?
C35 C37 1.517(11) . ?
C35 N3 1.579(11) . ?
C35A N12A 1.425(11) . ?
C36A N12A 1.470(11) . ?
C37 O13 1.247(10) . ?
C37 O14 1.250(10) . ?
C37 Ca5 2.736(7) 2_556 ?
C38 C40 1.488(13) . ?
C38 N4 1.515(11) . ?
C40 O15 1.246(8) . ?
C40 O16 1.249(10) . ?
C40 Ca4 2.886(9) . ?
C41 O17 1.198(7) . ?
C41 C42 1.521(10) . ?
C42 C43 1.329(10) . ?
C42 C54 1.376(8) . ?
C43 C44 1.379(11) . ?
C44 C45 1.328(11) . ?
C45 C53 1.426(9) . ?
C45 C46 1.485(12) . ?
C46 O18 1.244(10) . ?
C47 O19 1.192(10) . ?
C47 C48 1.525(11) . ?
C48 C49 1.352(10) . ?
C48 C53 1.400(9) . ?
C49 C50 1.410(10) . ?
C50 C51 1.360(9) . ?
C51 C54 1.390(8) . ?
C51 C52 1.466(10) . ?
C52 O20 1.236(9) . ?
C53 C54 1.422(9) . ?
C61 O25 1.229(9) . ?
C61 C62 1.404(11) . ?
C61 N7 1.413(11) . ?
C62 C63 1.424(11) . ?
C62 C74 1.426(9) . ?
C63 C64 1.346(12) . ?
C64 C65 1.394(11) . ?
C65 C73 1.416(10) . ?
C65 C66 1.500(11) . ?
C66 O26 1.253(10) . ?
C66 N8 1.344(11) . ?
C67 O27 1.204(9) . ?
C67 N8 1.373(10) . ?
C67 C68 1.497(10) . ?
C68 C69 1.323(9) . ?
C68 C73 1.413(9) . ?
C69 C70 1.431(10) . ?
C70 C71 1.426(10) . ?
C71 C74 1.348(9) . ?
C71 C72 1.501(11) . ?
C72 O28 1.212(9) . ?
C72 N7 1.389(10) . ?
C73 C74 1.414(9) . ?
C75 C77 1.505(9) . ?
C75 N8 1.526(9) . ?
C77 O30 1.226(7) . ?
C77 O29 1.267(7) . ?
C77 Ca1 2.763(6) 1_546 ?
C78 N7 1.480(10) . ?
C78 C79 1.517(11) . ?
C78 C80 1.570(11) . ?
C80 O32 1.235(8) . ?
C80 O31 1.243(8) . ?
C80 Ca5 2.817(8) . ?
C81 O33 1.209(9) . ?
C81 C82 1.482(11) . ?
C82 C94 1.343(9) . ?
C82 C83 1.413(11) . ?
C83 C84 1.373(11) . ?
C84 C85 1.417(11) . ?
C85 C93 1.372(9) . ?
C85 C86 1.490(12) . ?
C86 O34 1.174(9) . ?
C87 O35 1.195(10) . ?
C87 C88 1.500(11) . ?
C88 C89 1.397(10) . ?
C88 C93 1.428(10) . ?
C89 C90 1.359(10) . ?
C90 C91 1.393(10) . ?
C91 C94 1.434(10) . ?
C91 C92 1.471(11) . ?
C92 O36 1.209(9) . ?
C93 C94 1.404(9) . ?
C101 O41 1.186(8) . ?
C101 N11 1.375(9) . ?
C101 C102 1.584(10) . ?
C102 C114 1.354(8) . ?
C102 C103 1.392(10) . ?
C103 C104 1.360(10) . ?
C104 C105 1.384(10) . ?
C105 C113 1.388(9) . ?
C105 C106 1.549(10) . ?
C106 O42 1.201(9) . ?
C106 N12 1.371(10) . ?
C107 O43 1.274(10) . ?
C107 N12 1.336(10) . ?
C107 C108 1.507(10) . ?
C108 C109 1.371(10) . ?
C108 C113 1.379(9) . ?
C109 C110 1.373(9) . ?
C110 C111 1.366(9) . ?
C111 C114 1.367(8) . ?
C111 C112 1.497(9) . ?
C112 O44 1.217(8) . ?
C112 N11 1.381(9) . ?
C113 C114 1.444(8) . ?
C115 N11 1.489(8) . ?
C115 C116 1.538(8) . ?
C116 O45 1.212(6) . ?
C116 O46 1.278(6) . ?
C116 Ca1 2.759(5) 2_644 ?
C118 C119 1.507(10) . ?
C118 N12 1.511(9) . ?
C119 O47 1.200(8) . ?
C119 O48 1.287(8) . ?
C119 Ca3 2.831(7) 1_564 ?
C121 O49 1.156(12) . ?
C121 N13 1.507(14) . ?
C121 C122 1.551(11) . ?
C122 C123 1.325(12) . ?
C122 C134 1.369(11) . ?
C123 C124 1.415(13) . ?
C124 C125 1.335(12) . ?
C125 C133 1.387(11) . ?
C125 C126 1.536(14) . ?
C126 O50 1.181(14) . ?
C126 N14 1.359(16) . ?
C127 O51 1.165(14) . ?
C127 N14 1.415(16) . ?
C127 C128 1.485(13) . ?
C128 C129 1.380(13) . ?
C128 C133 1.398(11) . ?
C129 C130 1.393(14) . ?
C130 C131 1.377(13) . ?
C131 C134 1.455(12) . ?
C131 C132 1.475(13) . ?
C132 O52 1.194(13) . ?
C132 N13 1.314(15) . ?
C133 C134 1.426(10) . ?
C135 N13 1.519(9) . ?
C135 C137 1.571(9) . ?
C137 O53 1.228(8) . ?
C137 O54 1.259(8) . ?
C137 Ca2 2.810(6) . ?
C138 N14 1.467(12) . ?
C138 C140 1.511(12) . ?
C140 O55 1.220(10) . ?
C140 O56 1.256(9) . ?
C140 Ca6 2.808(8) . ?
Ca1 O54 2.298(4) . ?
Ca1 O48 2.298(4) . ?
Ca1 O7A 2.326(6) . ?
Ca1 O30 2.390(4) 1_564 ?
Ca1 O45 2.418(4) 2_654 ?
Ca1 O46 2.461(4) 2_654 ?
Ca1 O29 2.500(4) 1_564 ?
Ca1 C116 2.759(5) 2_654 ?
Ca1 C77 2.763(6) 1_564 ?
Ca1 Ca3 3.7696(16) 1_564 ?
Ca1 Ca2 3.7966(16) . ?
Ca2 O1A 2.282(5) . ?
Ca2 O2A 2.332(5) . ?
Ca2 O53 2.359(4) . ?
Ca2 O46 2.363(4) 2_654 ?
Ca2 O6 2.394(5) 4_665 ?
Ca2 O5 2.415(4) 4_665 ?
Ca2 O54 2.619(4) . ?
Ca2 C17 2.718(7) 4_665 ?
Ca3 O4A 2.235(11) . ?
Ca3 O29 2.302(4) . ?
Ca3 O47 2.352(5) 1_546 ?
Ca3 O8 2.365(5) . ?
Ca3 O7 2.407(5) . ?
Ca3 O48 2.641(5) 1_546 ?
Ca3 C119 2.831(7) 1_546 ?
Ca3 Ca1 3.7696(16) 1_546 ?
Ca4 O31 2.310(5) . ?
Ca4 O5A 2.311(8) . ?
Ca4 O21 2.363(5) . ?
Ca4 O15 2.366(6) . ?
Ca4 O22 2.470(5) . ?
Ca4 O16 2.681(6) . ?
Ca4 Ca5 3.8565(19) . ?
Ca5 O12A 2.287(8) . ?
Ca5 O13A 2.288(15) . ?
Ca5 O16 2.331(6) . ?
Ca5 O32 2.373(5) . ?
Ca5 O14 2.388(6) 2_546 ?
Ca5 O13 2.452(5) 2_546 ?
Ca5 O31 2.613(5) . ?
Ca5 C37 2.736(7) 2_546 ?
Ca5 C37A 3.15(2) . ?
Ca6 O23 2.310(6) . ?
Ca6 O39 2.358(5) 4_575 ?
Ca6 O8A 2.422(10) . ?
Ca6 O55 2.449(5) . ?
Ca6 O40 2.468(5) 4_575 ?
Ca6 O56 2.489(5) . ?
Ca6 C100 2.742(8) 4_575 ?
Ca6 Ca7 3.820(2) . ?
Ca7 O11A 2.08(2) . ?
Ca7 O56 2.259(5) . ?
Ca7 O10A 2.353(9) . ?
Ca7 O37 2.361(5) . ?
Ca7 O24 2.362(5) . ?
Ca7 O38 2.450(5) . ?
Ca7 O23 2.612(5) . ?
O5 Ca2 2.415(4) 4_566 ?
O6 Ca2 2.394(4) 4_566 ?
O13 Ca5 2.452(5) 2_556 ?
O13A C37A 1.311(17) . ?
C37A N13A 1.347(16) . ?
N13A C38A 1.445(16) . ?
N13A C39A 1.499(17) . ?
O14 Ca5 2.388(6) 2_556 ?
O29 Ca1 2.500(4) 1_546 ?
O30 Ca1 2.390(4) 1_546 ?
O39 Ca6 2.358(5) 4_676 ?
O40 Ca6 2.468(5) 4_676 ?
O45 Ca1 2.418(4) 2_644 ?
O46 Ca2 2.363(4) 2_644 ?
O46 Ca1 2.461(4) 2_644 ?
O47 Ca3 2.352(5) 1_564 ?
O48 Ca3 2.641(5) 1_564 ?

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
O21 C57 O22 126.0(7) . . ?
O21 C57 C55 119.4(7) . . ?
O22 C57 C55 114.6(8) . . ?
O21 C57 Ca4 60.8(4) . . ?
O22 C57 Ca4 65.7(4) . . ?
C55 C57 Ca4 173.9(8) . . ?
C56 C55 N6 115.3(8) . . ?
C56 C55 C57 116.7(8) . . ?
N6 C55 C57 110.1(7) . . ?
C46 N6 C47 125.9(7) . . ?
C46 N6 C55 118.1(8) . . ?
C47 N6 C55 115.7(8) . . ?
O23 C60 O24 122.9(5) . . ?
O23 C60 C58 118.0(6) . . ?
O24 C60 C58 118.7(6) . . ?
O23 C60 Ca7 67.2(3) . . ?
O24 C60 Ca7 55.8(3) . . ?
C58 C60 Ca7 171.2(6) . . ?
N5 C58 C59 111.7(6) . . ?
N5 C58 C60 110.3(6) . . ?
C59 C58 C60 116.0(6) . . ?
C52 N5 C41 124.2(6) . . ?
C52 N5 C58 117.7(7) . . ?
C41 N5 C58 117.8(6) . . ?
O38 C97 O37 124.3(7) . . ?
O38 C97 C95 117.3(7) . . ?
O37 C97 C95 118.4(7) . . ?
O38 C97 Ca7 64.2(4) . . ?
O37 C97 Ca7 60.2(4) . . ?
C95 C97 Ca7 176.2(7) . . ?
N9 C95 C96 115.7(8) . . ?
N9 C95 C97 111.4(7) . . ?
C96 C95 C97 119.4(8) . . ?
C92 N9 C95 117.8(8) . . ?
C92 N9 C81 121.9(7) . . ?
C95 N9 C81 119.1(7) . . ?
O40 C100 O39 122.6(7) . . ?
O40 C100 C98 121.4(8) . . ?
O39 C100 C98 115.8(7) . . ?
O40 C100 Ca6 64.2(4) . 4_676 ?
O39 C100 Ca6 59.1(4) . 4_676 ?
C98 C100 Ca6 167.3(7) . 4_676 ?
N10 C98 C100 112.7(7) . . ?
N10 C98 C99 110.1(7) . . ?
C100 C98 C99 117.4(8) . . ?
C87 N10 C98 117.2(8) . . ?
C87 N10 C86 125.6(7) . . ?
C98 N10 C86 116.5(7) . . ?
C1A N1A C2A 119.5(6) . . ?
C1A N1A C3A 121.9(6) . . ?
C2A N1A C3A 118.1(7) . . ?
O1A C1A N1A 121.0(6) . . ?
N14A C43A O4A 138.6(15) . . ?
C43A N14A C44A 126.3(14) . . ?
C43A N14A C45A 114.3(14) . . ?
C44A N14A C45A 112.7(15) . . ?
C25A O9A Ca6 122.2(8) . . ?
O9A C25A N9A 120.0(8) . . ?
O9A C25A Ca6 37.2(6) . . ?
N9A C25A Ca6 154.3(9) . . ?
C25A N9A C27A 119.1(7) . . ?
C25A N9A C26A 121.0(7) . . ?
C27A N9A C26A 117.7(9) . . ?
C46A O3A Ca3 125.0(12) . . ?
O3A C46A N16A 120.5(12) . . ?
C46A N16A C47A 121.0(12) . . ?
C46A N16A C48A 116.2(10) . . ?
C47A N16A C48A 117.1(11) . . ?
O1S C1S N1S 130(2) . . ?
C1S N1S C2S 107(2) . . ?
C1S N1S C3S 122(2) . . ?
C2S N1S C3S 111(2) . . ?
O1 C1 N1 122.2(8) . . ?
O1 C1 C2 118.7(10) . . ?
N1 C1 C2 118.9(8) . . ?
C3 C2 C14 120.6(7) . . ?
C3 C2 C1 120.9(7) . . ?
C14 C2 C1 118.4(8) . . ?
C4 C3 C2 120.8(7) . . ?
C3 C4 C5 119.2(7) . . ?
O2A C4A N2A 129.4(11) . . ?
C4 C5 C13 122.7(6) . . ?
C4 C5 C6 119.3(7) . . ?
C13 C5 C6 117.9(6) . . ?
O2 C6 N2 121.7(7) . . ?
O2 C6 C5 122.3(7) . . ?
N2 C6 C5 115.9(7) . . ?
O3 C7 N2 119.5(6) . . ?
O3 C7 C8 122.3(7) . . ?
N2 C7 C8 118.2(6) . . ?
C9 C8 C13 120.3(6) . . ?
C9 C8 C7 120.3(6) . . ?
C13 C8 C7 119.3(7) . . ?
C8 C9 C10 119.3(6) . . ?
C11 C10 C9 120.6(7) . . ?
C10 C11 C14 120.5(6) . . ?
C10 C11 C12 116.7(8) . . ?
C14 C11 C12 122.8(7) . . ?
O4 C12 C11 125.6(9) . . ?
O4 C12 N1 120.6(8) . . ?
C11 C12 N1 113.8(8) . . ?
C5 C13 C8 122.9(6) . . ?
C5 C13 C14 118.3(6) . . ?
C8 C13 C14 118.8(6) . . ?
O5A C13A N5A 125.2(11) . . ?
C11 C14 C2 121.1(6) . . ?
C11 C14 C13 120.5(6) . . ?
C2 C14 C13 118.3(7) . . ?
C16 C15 C17 117.8(8) . . ?
C16 C15 N2 110.0(6) . . ?
C17 C15 N2 110.9(5) . . ?
C16A O6A Ca4 104.7(11) . . ?
O6A C16A N6A 123.0(19) . . ?
O6A C16A Ca4 49.1(8) . . ?
N6A C16A Ca4 164(2) . . ?
C16A N6A C18A 132(2) . . ?
C16A N6A C17A 104.4(18) . . ?
C18A N6A C17A 117(2) . . ?
O6 C17 O5 124.4(7) . . ?
O6 C17 C15 117.7(7) . . ?
O5 C17 C15 118.0(6) . . ?
O6 C17 Ca2 61.7(4) . 4_566 ?
O5 C17 Ca2 62.7(3) . 4_566 ?
C15 C17 Ca2 176.7(6) . 4_566 ?
N1 C18 C20 113.8(7) . . ?
N1 C18 C19 111.5(7) . . ?
C20 C18 C19 117.9(8) . . ?
O7 C19 O8 122.0(7) . . ?
O7 C19 C18 120.4(7) . . ?
O8 C19 C18 117.0(7) . . ?
O7 C19 Ca3 62.8(4) . . ?
O8 C19 Ca3 60.9(4) . . ?
C18 C19 Ca3 174.6(8) . . ?
O7A C19A N7A 138.6(13) . . ?
O9 C21 N3 121.5(9) . . ?
O9 C21 C22 120.9(8) . . ?
N3 C21 C22 117.6(9) . . ?
C23 C22 C34 120.1(8) . . ?
C23 C22 C21 120.6(8) . . ?
C34 C22 C21 119.1(7) . . ?
N8A C22A O8A 131(2) . . ?
C22 C23 C24 119.2(8) . . ?
C25 C24 C23 122.2(7) . . ?
C24 C25 C33 119.4(8) . . ?
C24 C25 C26 120.7(7) . . ?
C33 C25 C26 119.9(9) . . ?
O10 C26 N4 122.1(9) . . ?
O10 C26 C25 121.4(10) . . ?
N4 C26 C25 116.4(7) . . ?
O11 C27 N4 120.0(9) . . ?
O11 C27 C28 122.1(8) . . ?
N4 C27 C28 117.9(9) . . ?
C29 C28 C33 117.1(7) . . ?
C29 C28 C27 122.7(8) . . ?
C33 C28 C27 120.1(7) . . ?
O10A C28A N10A 139.2(11) . . ?
C30 C29 C28 121.6(8) . . ?
C29 C30 C31 122.3(7) . . ?
C30 C31 C34 118.3(8) . . ?
C30 C31 C32 122.5(7) . . ?
C34 C31 C32 119.2(8) . . ?
O11A C31A N11A 128(3) . . ?
O11A C31A Ca7 36.1(13) . . ?
N11A C31A Ca7 140(2) . . ?
O12 C32 N3 120.4(8) . . ?
O12 C32 C31 121.3(8) . . ?
N3 C32 C31 118.1(6) . . ?
C34 C33 C25 119.5(8) . . ?
C34 C33 C28 121.4(6) . . ?
C25 C33 C28 119.2(7) . . ?
C22 C34 C33 119.5(6) . . ?
C22 C34 C31 121.1(7) . . ?
C33 C34 C31 119.3(8) . . ?
O12A C34A N12A 130.1(11) . . ?
C36 C35 C37 114.4(8) . . ?
C36 C35 N3 110.5(7) . . ?
C37 C35 N3 107.8(7) . . ?
O13 C37 O14 124.3(7) . . ?
O13 C37 C35 118.7(8) . . ?
O14 C37 C35 116.2(8) . . ?
O13 C37 Ca5 63.7(4) . 2_556 ?
O14 C37 Ca5 60.7(4) . 2_556 ?
C35 C37 Ca5 166.1(8) . 2_556 ?
C40 C38 C39 119.3(10) . . ?
C40 C38 N4 112.7(6) . . ?
C39 C38 N4 109.9(7) . . ?
O15 C40 O16 121.4(8) . . ?
O15 C40 C38 119.1(9) . . ?
O16 C40 C38 119.3(7) . . ?
O15 C40 Ca4 53.4(4) . . ?
O16 C40 Ca4 68.0(5) . . ?
C38 C40 Ca4 170.5(6) . . ?
O17 C41 N5 121.0(8) . . ?
O17 C41 C42 121.9(7) . . ?
N5 C41 C42 117.1(6) . . ?
C43 C42 C54 121.6(7) . . ?
C43 C42 C41 121.4(7) . . ?
C54 C42 C41 117.0(6) . . ?
C42 C43 C44 122.6(7) . . ?
C45 C44 C43 119.2(7) . . ?
C44 C45 C53 120.3(7) . . ?
C44 C45 C46 121.7(8) . . ?
C53 C45 C46 118.1(7) . . ?
O18 C46 N6 121.7(9) . . ?
O18 C46 C45 118.2(10) . . ?
N6 C46 C45 120.0(8) . . ?
O19 C47 N6 122.5(8) . . ?
O19 C47 C48 123.7(8) . . ?
N6 C47 C48 113.7(8) . . ?
C49 C48 C53 121.1(6) . . ?
C49 C48 C47 118.3(7) . . ?
C53 C48 C47 120.6(7) . . ?
C48 C49 C50 119.1(6) . . ?
C51 C50 C49 121.3(6) . . ?
C50 C51 C54 120.3(6) . . ?
C50 C51 C52 120.9(6) . . ?
C54 C51 C52 118.5(6) . . ?
O20 C52 N5 120.6(7) . . ?
O20 C52 C51 120.9(7) . . ?
N5 C52 C51 118.5(7) . . ?
C48 C53 C54 119.4(6) . . ?
C48 C53 C45 121.3(7) . . ?
C54 C53 C45 119.3(6) . . ?
C42 C54 C51 124.4(6) . . ?
C42 C54 C53 116.9(6) . . ?
C51 C54 C53 118.6(5) . . ?
O25 C61 C62 124.8(9) . . ?
O25 C61 N7 117.1(8) . . ?
C62 C61 N7 118.1(7) . . ?
C61 C62 C63 120.2(7) . . ?
C61 C62 C74 120.8(7) . . ?
C63 C62 C74 119.0(7) . . ?
C64 C63 C62 121.3(8) . . ?
C63 C64 C65 120.7(8) . . ?
C64 C65 C73 120.8(7) . . ?
C64 C65 C66 121.8(8) . . ?
C73 C65 C66 117.4(7) . . ?
O26 C66 N8 121.5(8) . . ?
O26 C66 C65 120.1(9) . . ?
N8 C66 C65 118.4(8) . . ?
O27 C67 N8 122.0(7) . . ?
O27 C67 C68 121.9(8) . . ?
N8 C67 C68 116.0(7) . . ?
C69 C68 C73 121.1(6) . . ?
C69 C68 C67 119.5(7) . . ?
C73 C68 C67 119.3(7) . . ?
C68 C69 C70 120.9(6) . . ?
C71 C70 C69 117.9(7) . . ?
C74 C71 C70 120.8(6) . . ?
C74 C71 C72 120.8(7) . . ?
C70 C71 C72 118.5(7) . . ?
O28 C72 N7 122.0(8) . . ?
O28 C72 C71 122.0(8) . . ?
N7 C72 C71 116.0(7) . . ?
C68 C73 C74 119.2(6) . . ?
C68 C73 C65 121.7(6) . . ?
C74 C73 C65 119.1(6) . . ?
C71 C74 C73 120.1(6) . . ?
C71 C74 C62 120.7(6) . . ?
C73 C74 C62 119.2(7) . . ?
C76 C75 C77 127.7(9) . . ?
C76 C75 N8 115.6(7) . . ?
C77 C75 N8 108.1(6) . . ?
O30 C77 O29 123.2(5) . . ?
O30 C77 C75 120.5(6) . . ?
O29 C77 C75 116.3(6) . . ?
O30 C77 Ca1 59.6(3) . 1_546 ?
O29 C77 Ca1 64.7(3) . 1_546 ?
C75 C77 Ca1 169.1(5) . 1_546 ?
N7 C78 C79 115.9(6) . . ?
N7 C78 C80 108.2(6) . . ?
C79 C78 C80 115.0(7) . . ?
O32 C80 O31 123.9(7) . . ?
O32 C80 C78 118.0(7) . . ?
O31 C80 C78 116.8(6) . . ?
O32 C80 Ca5 56.6(4) . . ?
O31 C80 Ca5 67.8(4) . . ?
C78 C80 Ca5 159.7(6) . . ?
O33 C81 N9 119.7(8) . . ?
O33 C81 C82 122.6(8) . . ?
N9 C81 C82 117.6(7) . . ?
C94 C82 C83 121.2(8) . . ?
C94 C82 C81 120.5(7) . . ?
C83 C82 C81 118.3(7) . . ?
C84 C83 C82 117.6(8) . . ?
C83 C84 C85 122.1(8) . . ?
C93 C85 C84 118.0(7) . . ?
C93 C85 C86 122.4(7) . . ?
C84 C85 C86 119.3(7) . . ?
O34 C86 N10 120.3(9) . . ?
O34 C86 C85 124.8(9) . . ?
N10 C86 C85 114.7(7) . . ?
O35 C87 N10 122.1(9) . . ?
O35 C87 C88 122.7(8) . . ?
N10 C87 C88 115.1(8) . . ?
C89 C88 C93 121.7(7) . . ?
C89 C88 C87 116.7(7) . . ?
C93 C88 C87 121.6(7) . . ?
C90 C89 C88 117.8(7) . . ?
C89 C90 C91 123.6(7) . . ?
C90 C91 C94 119.4(7) . . ?
C90 C91 C92 121.3(7) . . ?
C94 C91 C92 119.3(7) . . ?
O36 C92 N9 120.5(8) . . ?
O36 C92 C91 120.6(8) . . ?
N9 C92 C91 118.9(8) . . ?
C85 C93 C94 120.3(7) . . ?
C85 C93 C88 120.4(7) . . ?
C94 C93 C88 119.3(6) . . ?
C82 C94 C93 120.7(7) . . ?
C82 C94 C91 121.1(7) . . ?
C93 C94 C91 118.2(6) . . ?
O41 C101 N11 122.9(7) . . ?
O41 C101 C102 121.9(7) . . ?
N11 C101 C102 115.1(6) . . ?
C114 C102 C103 122.9(6) . . ?
C114 C102 C101 118.7(6) . . ?
C103 C102 C101 118.4(6) . . ?
C104 C103 C102 118.7(7) . . ?
C103 C104 C105 120.5(7) . . ?
C104 C105 C113 121.5(6) . . ?
C104 C105 C106 121.1(7) . . ?
C113 C105 C106 117.2(7) . . ?
O42 C106 N12 123.6(7) . . ?
O42 C106 C105 120.2(8) . . ?
N12 C106 C105 116.1(7) . . ?
O43 C107 N12 123.8(7) . . ?
O43 C107 C108 118.1(8) . . ?
N12 C107 C108 118.0(7) . . ?
C109 C108 C113 121.4(6) . . ?
C109 C108 C107 120.1(7) . . ?
C113 C108 C107 118.4(7) . . ?
C108 C109 C110 118.7(6) . . ?
C111 C110 C109 122.0(6) . . ?
C110 C111 C114 120.7(5) . . ?
C110 C111 C112 119.2(6) . . ?
C114 C111 C112 120.1(6) . . ?
O44 C112 N11 121.5(6) . . ?
O44 C112 C111 121.1(7) . . ?
N11 C112 C111 117.4(6) . . ?
C108 C113 C105 123.5(6) . . ?
C108 C113 C114 118.8(6) . . ?
C105 C113 C114 117.7(6) . . ?
C102 C114 C111 123.2(5) . . ?
C102 C114 C113 118.5(6) . . ?
C111 C114 C113 118.3(5) . . ?
N11 C115 C117 113.2(5) . . ?
N11 C115 C116 110.4(5) . . ?
C117 C115 C116 115.1(6) . . ?
O45 C116 O46 124.0(5) . . ?
O45 C116 C115 121.0(5) . . ?
O46 C116 C115 114.7(5) . . ?
O45 C116 Ca1 61.1(3) . 2_644 ?
O46 C116 Ca1 63.1(3) . 2_644 ?
C115 C116 Ca1 177.5(5) . 2_644 ?
C119 C118 N12 109.4(6) . . ?
C119 C118 C120 117.9(7) . . ?
N12 C118 C120 113.7(6) . . ?
O47 C119 O48 122.4(6) . . ?
O47 C119 C118 119.2(6) . . ?
O48 C119 C118 118.1(6) . . ?
O47 C119 Ca3 54.7(3) . 1_564 ?
O48 C119 Ca3 68.3(3) . 1_564 ?
C118 C119 Ca3 164.9(6) . 1_564 ?
O49 C121 N13 128.4(10) . . ?
O49 C121 C122 118.2(12) . . ?
N13 C121 C122 113.4(8) . . ?
C123 C122 C134 121.6(8) . . ?
C123 C122 C121 121.0(10) . . ?
C134 C122 C121 117.3(9) . . ?
C122 C123 C124 120.8(9) . . ?
C125 C124 C123 118.8(9) . . ?
C124 C125 C133 121.7(8) . . ?
C124 C125 C126 121.5(10) . . ?
C133 C125 C126 116.7(10) . . ?
O50 C126 N14 120.2(13) . . ?
O50 C126 C125 121.7(15) . . ?
N14 C126 C125 118.0(11) . . ?
O51 C127 N14 120.9(12) . . ?
O51 C127 C128 124.1(15) . . ?
N14 C127 C128 115.0(11) . . ?
C129 C128 C133 121.7(8) . . ?
C129 C128 C127 117.6(10) . . ?
C133 C128 C127 120.6(10) . . ?
C128 C129 C130 122.9(9) . . ?
C131 C130 C129 116.2(10) . . ?
C130 C131 C134 123.8(8) . . ?
C130 C131 C132 116.4(10) . . ?
C134 C131 C132 119.8(9) . . ?
O52 C132 N13 117.4(10) . . ?
O52 C132 C131 126.1(12) . . ?
N13 C132 C131 116.4(11) . . ?
C125 C133 C128 123.3(7) . . ?
C125 C133 C134 118.4(8) . . ?
C128 C133 C134 118.4(8) . . ?
C122 C134 C133 118.5(8) . . ?
C122 C134 C131 124.5(8) . . ?
C133 C134 C131 117.0(7) . . ?
C136 C135 N13 112.5(7) . . ?
C136 C135 C137 115.7(7) . . ?
N13 C135 C137 109.3(6) . . ?
O53 C137 O54 124.4(5) . . ?
O53 C137 C135 119.4(6) . . ?
O54 C137 C135 114.8(6) . . ?
O53 C137 Ca2 56.2(3) . . ?
O54 C137 Ca2 68.3(3) . . ?
C135 C137 Ca2 169.4(6) . . ?
N14 C138 C139 120.4(12) . . ?
N14 C138 C140 108.3(7) . . ?
C139 C138 C140 116.4(11) . . ?
O55 C140 O56 122.5(7) . . ?
O55 C140 C138 123.6(8) . . ?
O56 C140 C138 113.9(7) . . ?
O55 C140 Ca6 60.4(4) . . ?
O56 C140 Ca6 62.4(4) . . ?
C138 C140 Ca6 171.4(10) . . ?
O54 Ca1 O48 94.08(17) . . ?
O54 Ca1 O7A 169.8(2) . . ?
O48 Ca1 O7A 77.1(2) . . ?
O54 Ca1 O30 102.06(16) . 1_564 ?
O48 Ca1 O30 130.37(16) . 1_564 ?
O7A Ca1 O30 87.6(3) . 1_564 ?
O54 Ca1 O45 105.29(15) . 2_654 ?
O48 Ca1 O45 140.64(15) . 2_654 ?
O7A Ca1 O45 79.3(2) . 2_654 ?
O30 Ca1 O45 79.08(14) 1_564 2_654 ?
O54 Ca1 O46 79.70(13) . 2_654 ?
O48 Ca1 O46 98.46(14) . 2_654 ?
O7A Ca1 O46 96.4(2) . 2_654 ?
O30 Ca1 O46 130.34(14) 1_564 2_654 ?
O45 Ca1 O46 53.58(12) 2_654 2_654 ?
O54 Ca1 O29 91.20(14) . 1_564 ?
O48 Ca1 O29 80.15(14) . 1_564 ?
O7A Ca1 O29 92.3(3) . 1_564 ?
O30 Ca1 O29 53.24(13) 1_564 1_564 ?
O45 Ca1 O29 132.00(14) 2_654 1_564 ?
O46 Ca1 O29 170.71(13) 2_654 1_564 ?
O54 Ca1 C116 94.10(16) . 2_654 ?
O48 Ca1 C116 121.00(17) . 2_654 ?
O7A Ca1 C116 86.3(2) . 2_654 ?
O30 Ca1 C116 104.41(16) 1_564 2_654 ?
O45 Ca1 C116 26.02(14) 2_654 2_654 ?
O46 Ca1 C116 27.60(14) 2_654 2_654 ?
O29 Ca1 C116 157.65(16) 1_564 2_654 ?
O54 Ca1 C77 100.47(16) . 1_564 ?
O48 Ca1 C77 104.96(18) . 1_564 ?
O7A Ca1 C77 86.9(3) . 1_564 ?
O30 Ca1 C77 26.27(16) 1_564 1_564 ?
O45 Ca1 C77 104.72(17) 2_654 1_564 ?
O46 Ca1 C77 156.48(16) 2_654 1_564 ?
O29 Ca1 C77 27.29(15) 1_564 1_564 ?
C116 Ca1 C77 130.46(19) 2_654 1_564 ?
O54 Ca1 Ca3 94.51(11) . 1_564 ?
O48 Ca1 Ca3 43.74(11) . 1_564 ?
O7A Ca1 Ca3 82.69(19) . 1_564 ?
O30 Ca1 Ca3 88.01(11) 1_564 1_564 ?
O45 Ca1 Ca3 158.18(11) 2_654 1_564 ?
O46 Ca1 Ca3 141.65(9) 2_654 1_564 ?
O29 Ca1 Ca3 36.45(9) 1_564 1_564 ?
C116 Ca1 Ca3 163.04(12) 2_654 1_564 ?
C77 Ca1 Ca3 61.85(14) 1_564 1_564 ?
O54 Ca1 Ca2 42.65(9) . . ?
O48 Ca1 Ca2 95.79(13) . . ?
O7A Ca1 Ca2 132.3(2) . . ?
O30 Ca1 Ca2 127.32(13) 1_564 . ?
O45 Ca1 Ca2 77.60(11) 2_654 . ?
O46 Ca1 Ca2 37.19(8) 2_654 . ?
O29 Ca1 Ca2 133.58(10) 1_564 . ?
C116 Ca1 Ca2 56.82(13) 2_654 . ?
C77 Ca1 Ca2 139.38(13) 1_564 . ?
Ca3 Ca1 Ca2 124.03(4) 1_564 . ?
O1A Ca2 O2A 176.59(19) . . ?
O1A Ca2 O53 95.9(2) . . ?
O2A Ca2 O53 86.6(2) . . ?
O1A Ca2 O46 86.83(15) . 2_654 ?
O2A Ca2 O46 89.81(16) . 2_654 ?
O53 Ca2 O46 126.65(16) . 2_654 ?
O1A Ca2 O6 89.83(18) . 4_665 ?
O2A Ca2 O6 92.8(2) . 4_665 ?
O53 Ca2 O6 81.88(17) . 4_665 ?
O46 Ca2 O6 151.46(14) 2_654 4_665 ?
O1A Ca2 O5 89.1(2) . 4_665 ?
O2A Ca2 O5 90.6(2) . 4_665 ?
O53 Ca2 O5 136.80(18) . 4_665 ?
O46 Ca2 O5 96.41(15) 2_654 4_665 ?
O6 Ca2 O5 55.18(16) 4_665 4_665 ?
O1A Ca2 O54 84.40(17) . . ?
O2A Ca2 O54 95.35(19) . . ?
O53 Ca2 O54 52.15(15) . . ?
O46 Ca2 O54 75.36(12) 2_654 . ?
O6 Ca2 O54 132.50(14) 4_665 . ?
O5 Ca2 O54 169.75(15) 4_665 . ?
O1A Ca2 C17 88.9(2) . 4_665 ?
O2A Ca2 C17 92.5(2) . 4_665 ?
O53 Ca2 C17 108.9(2) . 4_665 ?
O46 Ca2 C17 124.43(19) 2_654 4_665 ?
O6 Ca2 C17 27.08(19) 4_665 4_665 ?
O5 Ca2 C17 28.10(18) 4_665 4_665 ?
O54 Ca2 C17 158.8(2) . 4_665 ?
O1A Ca2 C137 89.7(2) . . ?
O2A Ca2 C137 91.6(2) . . ?
O53 Ca2 C137 25.64(18) . . ?
O46 Ca2 C137 101.59(19) 2_654 . ?
O6 Ca2 C137 106.73(19) 4_665 . ?
O5 Ca2 C137 161.9(2) 4_665 . ?
O54 Ca2 C137 26.53(17) . . ?
C17 Ca2 C137 133.8(2) 4_665 . ?
O1A Ca2 Ca1 86.78(13) . . ?
O2A Ca2 Ca1 91.00(16) . . ?
O53 Ca2 Ca1 87.80(13) . . ?
O46 Ca2 Ca1 39.02(8) 2_654 . ?
O6 Ca2 Ca1 168.75(11) 4_665 . ?
O5 Ca2 Ca1 135.38(13) 4_665 . ?
O54 Ca2 Ca1 36.46(9) . . ?
C17 Ca2 Ca1 163.10(17) 4_665 . ?
C137 Ca2 Ca1 62.57(16) . . ?
O4A Ca3 O29 82.6(2) . . ?
O4A Ca3 O3A 174.9(3) . . ?
O29 Ca3 O3A 102.5(2) . . ?
O4A Ca3 O47 86.3(3) . 1_546 ?
O29 Ca3 O47 122.87(17) . 1_546 ?
O3A Ca3 O47 91.4(3) . 1_546 ?
O4A Ca3 O8 88.1(3) . . ?
O29 Ca3 O8 152.76(17) . . ?
O3A Ca3 O8 87.1(3) . . ?
O47 Ca3 O8 81.69(18) 1_546 . ?
O4A Ca3 O7 90.7(4) . . ?
O29 Ca3 O7 99.34(17) . . ?
O3A Ca3 O7 87.9(3) . . ?
O47 Ca3 O7 136.75(19) 1_546 . ?
O8 Ca3 O7 55.08(18) . . ?
O4A Ca3 O48 102.9(3) . 1_546 ?
O29 Ca3 O48 77.14(13) . 1_546 ?
O3A Ca3 O48 79.0(3) . 1_546 ?
O47 Ca3 O48 51.37(15) 1_546 1_546 ?
O8 Ca3 O48 130.02(16) . 1_546 ?
O7 Ca3 O48 165.2(2) . 1_546 ?
O4A Ca3 C19 93.2(4) . . ?
O29 Ca3 C19 126.8(2) . . ?
O3A Ca3 C19 83.4(4) . . ?
O47 Ca3 C19 109.6(2) 1_546 . ?
O8 Ca3 C19 28.1(2) . . ?
O7 Ca3 C19 27.5(2) . . ?
O48 Ca3 C19 153.2(2) 1_546 . ?
O4A Ca3 C119 92.6(4) . 1_546 ?
O29 Ca3 C119 100.28(17) . 1_546 ?
O3A Ca3 C119 87.1(3) . 1_546 ?
O47 Ca3 C119 24.63(17) 1_546 1_546 ?
O8 Ca3 C119 105.68(19) . 1_546 ?
O7 Ca3 C119 160.4(2) . 1_546 ?
O48 Ca3 C119 26.91(17) 1_546 1_546 ?
C19 Ca3 C119 132.9(2) . 1_546 ?
O4A Ca3 Ca1 92.8(2) . 1_546 ?
O29 Ca3 Ca1 40.19(9) . 1_546 ?
O3A Ca3 Ca1 91.5(2) . 1_546 ?
O47 Ca3 Ca1 85.11(13) 1_546 1_546 ?
O8 Ca3 Ca1 166.68(13) . 1_546 ?
O7 Ca3 Ca1 138.14(14) . 1_546 ?
O48 Ca3 Ca1 36.98(9) 1_546 1_546 ?
C19 Ca3 Ca1 164.48(19) . 1_546 ?
C119 Ca3 Ca1 61.01(15) 1_546 1_546 ?
O6A Ca4 O31 98.4(3) . . ?
O6A Ca4 O5A 169.7(3) . . ?
O31 Ca4 O5A 82.4(2) . . ?
O6A Ca4 O21 90.0(3) . . ?
O31 Ca4 O21 152.90(19) . . ?
O5A Ca4 O21 85.0(2) . . ?
O6A Ca4 O15 98.4(3) . . ?
O31 Ca4 O15 121.84(19) . . ?
O5A Ca4 O15 89.8(3) . . ?
O21 Ca4 O15 81.85(19) . . ?
O6A Ca4 O22 89.0(3) . . ?
O31 Ca4 O22 99.03(19) . . ?
O5A Ca4 O22 80.8(3) . . ?
O21 Ca4 O22 55.16(19) . . ?
O15 Ca4 O22 136.46(19) . . ?
O6A Ca4 O16 82.4(3) . . ?
O31 Ca4 O16 77.37(19) . . ?
O5A Ca4 O16 107.7(3) . . ?
O21 Ca4 O16 129.5(2) . . ?
O15 Ca4 O16 50.61(19) . . ?
O22 Ca4 O16 170.0(2) . . ?
O6A Ca4 C57 91.6(3) . . ?
O31 Ca4 C57 125.8(3) . . ?
O5A Ca4 C57 79.8(3) . . ?
O21 Ca4 C57 27.7(2) . . ?
O15 Ca4 C57 108.9(3) . . ?
O22 Ca4 C57 27.6(2) . . ?
O16 Ca4 C57 156.8(3) . . ?
O6A Ca4 C40 90.9(3) . . ?
O31 Ca4 C40 99.9(2) . . ?
O5A Ca4 C40 99.1(3) . . ?
O21 Ca4 C40 105.7(2) . . ?
O15 Ca4 C40 25.0(2) . . ?
O22 Ca4 C40 160.9(2) . . ?
O16 Ca4 C40 25.59(18) . . ?
C57 Ca4 C40 133.3(3) . . ?
O6A Ca4 C16A 26.2(4) . . ?
O31 Ca4 C16A 113.2(6) . . ?
O5A Ca4 C16A 160.5(5) . . ?
O21 Ca4 C16A 85.0(6) . . ?
O15 Ca4 C16A 72.2(5) . . ?
O22 Ca4 C16A 106.9(5) . . ?
O16 Ca4 C16A 66.8(5) . . ?
C57 Ca4 C16A 98.6(6) . . ?
C40 Ca4 C16A 67.7(5) . . ?
O6A Ca4 Ca5 94.3(2) . . ?
O31 Ca4 Ca5 41.33(13) . . ?
O5A Ca4 Ca5 92.93(19) . . ?
O21 Ca4 Ca5 163.88(17) . . ?
O15 Ca4 Ca5 82.16(13) . . ?
O22 Ca4 Ca5 140.30(15) . . ?
O16 Ca4 Ca5 36.48(13) . . ?
C57 Ca4 Ca5 166.5(2) . . ?
C40 Ca4 Ca5 58.76(17) . . ?
C16A Ca4 Ca5 92.0(6) . . ?
O12A Ca5 O13A 168.3(5) . . ?
O12A Ca5 O16 77.6(3) . . ?
O13A Ca5 O16 101.0(7) . . ?
O12A Ca5 O32 83.0(2) . . ?
O13A Ca5 O32 88.6(6) . . ?
O16 Ca5 O32 125.95(18) . . ?
O12A Ca5 O14 92.7(3) . 2_546 ?
O13A Ca5 O14 93.9(6) . 2_546 ?
O16 Ca5 O14 149.6(2) . 2_546 ?
O32 Ca5 O14 80.27(19) . 2_546 ?
O12A Ca5 O13 102.6(3) . 2_546 ?
O13A Ca5 O13 89.1(5) . 2_546 ?
O16 Ca5 O13 99.4(2) . 2_546 ?
O32 Ca5 O13 134.15(19) . 2_546 ?
O14 Ca5 O13 54.2(2) 2_546 2_546 ?
O12A Ca5 O31 90.7(2) . . ?
O13A Ca5 O31 77.6(5) . . ?
O16 Ca5 O31 78.40(18) . . ?
O32 Ca5 O31 51.73(16) . . ?
O14 Ca5 O31 131.0(2) 2_546 . ?
O13 Ca5 O31 165.8(2) 2_546 . ?
O12A Ca5 C37 99.7(3) . 2_546 ?
O13A Ca5 C37 90.6(5) . 2_546 ?
O16 Ca5 C37 125.5(3) . 2_546 ?
O32 Ca5 C37 107.1(2) . 2_546 ?
O14 Ca5 C37 27.2(2) 2_546 2_546 ?
O13 Ca5 C37 27.1(2) 2_546 2_546 ?
O31 Ca5 C37 155.4(2) . 2_546 ?
O12A Ca5 C80 84.6(3) . . ?
O13A Ca5 C80 84.3(6) . . ?
O16 Ca5 C80 101.8(2) . . ?
O32 Ca5 C80 25.76(18) . . ?
O14 Ca5 C80 105.9(2) 2_546 . ?
O13 Ca5 C80 158.7(2) 2_546 . ?
O31 Ca5 C80 26.11(18) . . ?
C37 Ca5 C80 132.4(3) 2_546 . ?
O12A Ca5 C37A 148.9(6) . . ?
O13A Ca5 C37A 21.2(7) . . ?
O16 Ca5 C37A 111.6(8) . . ?
O32 Ca5 C37A 67.4(5) . . ?
O14 Ca5 C37A 91.6(8) 2_546 . ?
O13 Ca5 C37A 104.9(7) 2_546 . ?
O31 Ca5 C37A 63.8(7) . . ?
C37 Ca5 C37A 98.2(8) 2_546 . ?
C80 Ca5 C37A 64.7(6) . . ?
O12A Ca5 Ca4 78.71(19) . . ?
O13A Ca5 Ca4 92.3(5) . . ?
O16 Ca5 Ca4 43.15(14) . . ?
O32 Ca5 Ca4 83.87(12) . . ?
O14 Ca5 Ca4 162.80(17) 2_546 . ?
O13 Ca5 Ca4 141.98(16) 2_546 . ?
O31 Ca5 Ca4 35.71(11) . . ?
C37 Ca5 Ca4 168.7(2) 2_546 . ?
C80 Ca5 Ca4 58.81(16) . . ?
C37A Ca5 Ca4 88.4(8) . . ?
O9A Ca6 O23 89.5(3) . . ?
O9A Ca6 O39 92.3(3) . 4_575 ?
O23 Ca6 O39 152.73(18) . 4_575 ?
O9A Ca6 O8A 176.9(3) . . ?
O23 Ca6 O8A 89.8(3) . . ?
O39 Ca6 O8A 86.9(3) 4_575 . ?
O9A Ca6 O55 82.4(3) . . ?
O23 Ca6 O55 128.13(18) . . ?
O39 Ca6 O55 79.02(18) 4_575 . ?
O8A Ca6 O55 100.4(3) . . ?
O9A Ca6 O40 88.4(3) . 4_575 ?
O23 Ca6 O40 99.32(18) . 4_575 ?
O39 Ca6 O40 53.58(18) 4_575 4_575 ?
O8A Ca6 O40 88.7(3) . 4_575 ?
O55 Ca6 O40 131.30(19) . 4_575 ?
O9A Ca6 O56 87.1(3) . . ?
O23 Ca6 O56 76.40(18) . . ?
O39 Ca6 O56 130.86(18) 4_575 . ?
O8A Ca6 O56 95.6(3) . . ?
O55 Ca6 O56 52.18(17) . . ?
O40 Ca6 O56 173.9(3) 4_575 . ?
O9A Ca6 C100 88.2(4) . 4_575 ?
O23 Ca6 C100 126.2(2) . 4_575 ?
O39 Ca6 C100 26.9(2) 4_575 4_575 ?
O8A Ca6 C100 89.8(3) . 4_575 ?
O55 Ca6 C100 104.8(2) . 4_575 ?
O40 Ca6 C100 26.86(19) 4_575 4_575 ?
O56 Ca6 C100 156.9(2) . 4_575 ?
O9A Ca6 C140 82.6(4) . . ?
O23 Ca6 C140 102.5(2) . . ?
O39 Ca6 C140 104.7(2) 4_575 . ?
O8A Ca6 C140 100.4(4) . . ?
O55 Ca6 C140 25.7(2) . . ?
O40 Ca6 C140 156.3(2) 4_575 . ?
O56 Ca6 C140 26.6(2) . . ?
C100 Ca6 C140 130.4(3) 4_575 . ?
O9A Ca6 C25A 20.6(3) . . ?
O23 Ca6 C25A 108.5(3) . . ?
O39 Ca6 C25A 79.1(4) 4_575 . ?
O8A Ca6 C25A 161.0(3) . . ?
O55 Ca6 C25A 64.6(4) . . ?
O40 Ca6 C25A 93.1(4) 4_575 . ?
O56 Ca6 C25A 84.2(4) . . ?
C100 Ca6 C25A 83.6(4) 4_575 . ?
C140 Ca6 C25A 71.2(5) . . ?
O9A Ca6 Ca7 89.6(3) . . ?
O23 Ca6 Ca7 42.05(12) . . ?
O39 Ca6 Ca7 165.05(14) 4_575 . ?
O8A Ca6 Ca7 91.9(2) . . ?
O55 Ca6 Ca7 86.53(14) . . ?
O40 Ca6 Ca7 141.34(14) 4_575 . ?
O56 Ca6 Ca7 34.42(12) . . ?
C100 Ca6 Ca7 168.1(2) 4_575 . ?
C140 Ca6 Ca7 60.85(19) . . ?
C25A Ca6 Ca7 98.3(4) . . ?
O11A Ca7 O56 93.4(4) . . ?
O11A Ca7 O10A 174.4(3) . . ?
O56 Ca7 O10A 88.5(3) . . ?
O11A Ca7 O37 89.9(4) . . ?
O56 Ca7 O37 152.50(19) . . ?
O10A Ca7 O37 90.8(3) . . ?
O11A Ca7 O24 87.6(3) . . ?
O56 Ca7 O24 126.69(18) . . ?
O10A Ca7 O24 87.1(2) . . ?
O37 Ca7 O24 80.71(18) . . ?
O11A Ca7 O38 87.9(3) . . ?
O56 Ca7 O38 98.4(2) . . ?
O10A Ca7 O38 97.0(3) . . ?
O37 Ca7 O38 54.42(19) . . ?
O24 Ca7 O38 134.9(2) . . ?
O11A Ca7 O23 83.4(4) . . ?
O56 Ca7 O23 74.77(19) . . ?
O10A Ca7 O23 92.0(3) . . ?
O37 Ca7 O23 132.72(19) . . ?
O24 Ca7 O23 52.37(16) . . ?
O38 Ca7 O23 168.6(2) . . ?
O11A Ca7 C97 89.7(4) . . ?
O56 Ca7 C97 125.2(2) . . ?
O10A Ca7 C97 93.4(3) . . ?
O37 Ca7 C97 27.4(2) . . ?
O24 Ca7 C97 108.1(2) . . ?
O38 Ca7 C97 27.1(2) . . ?
O23 Ca7 C97 159.4(2) . . ?
O11A Ca7 C60 84.7(4) . . ?
O56 Ca7 C60 100.7(2) . . ?
O10A Ca7 C60 89.8(3) . . ?
O37 Ca7 C60 106.8(2) . . ?
O24 Ca7 C60 26.27(19) . . ?
O38 Ca7 C60 159.9(2) . . ?
O23 Ca7 C60 26.11(18) . . ?
C97 Ca7 C60 134.0(3) . . ?
O11A Ca7 C31A 22.4(5) . . ?
O56 Ca7 C31A 113.6(6) . . ?
O10A Ca7 C31A 157.4(6) . . ?
O37 Ca7 C31A 67.5(6) . . ?
O24 Ca7 C31A 83.2(5) . . ?
O38 Ca7 C31A 76.2(6) . . ?
O23 Ca7 C31A 98.0(6) . . ?
C97 Ca7 C31A 70.6(6) . . ?
C60 Ca7 C31A 90.4(5) . . ?
O11A Ca7 Ca6 89.6(3) . . ?
O56 Ca7 Ca6 38.52(13) . . ?
O10A Ca7 Ca6 88.6(2) . . ?
O37 Ca7 Ca6 168.96(14) . . ?
O24 Ca7 Ca6 88.25(13) . . ?
O38 Ca7 Ca6 136.58(16) . . ?
O23 Ca7 Ca6 36.32(12) . . ?
C97 Ca7 Ca6 163.63(19) . . ?
C60 Ca7 Ca6 62.18(16) . . ?
C31A Ca7 Ca6 111.3(6) . . ?
C1 N1 C18 119.8(8) . . ?
C1 N1 C12 124.8(7) . . ?
C18 N1 C12 115.3(9) . . ?
C7 N2 C6 125.5(6) . . ?
C7 N2 C15 119.3(6) . . ?
C6 N2 C15 115.0(6) . . ?
C4A N2A C6A 123.3(12) . . ?
C4A N2A C5A 123.3(12) . . ?
C6A N2A C5A 104.0(13) . . ?
C32 N3 C21 124.7(8) . . ?
C32 N3 C35 118.9(7) . . ?
C21 N3 C35 116.3(8) . . ?
C27 N4 C26 126.4(8) . . ?
C27 N4 C38 115.9(9) . . ?
C26 N4 C38 117.6(7) . . ?
C13A N5A C15A 121.2(9) . . ?
C13A N5A C14A 120.4(10) . . ?
C15A N5A C14A 118.1(8) . . ?
C72 N7 C61 123.5(7) . . ?
C72 N7 C78 118.0(8) . . ?
C61 N7 C78 117.9(7) . . ?
C19A N7A C21A 134.0(13) . . ?
C19A N7A C20A 114.7(14) . . ?
C21A N7A C20A 106.3(14) . . ?
C66 N8 C67 127.0(7) . . ?
C66 N8 C75 118.4(8) . . ?
C67 N8 C75 114.5(7) . . ?
C22A N8A C23A 130.9(16) . . ?
C22A N8A C24A 120.2(15) . . ?
C23A N8A C24A 108.8(13) . . ?
C28A N10A C30A 118.0(11) . . ?
C28A N10A C29A 127.9(9) . . ?
C30A N10A C29A 114.1(10) . . ?
C101 N11 C112 125.3(6) . . ?
C101 N11 C115 118.8(6) . . ?
C112 N11 C115 115.7(6) . . ?
C31A N11A C33A 122(3) . . ?
C31A N11A C32A 117(3) . . ?
C33A N11A C32A 122(3) . . ?
C107 N12 C106 126.5(7) . . ?
C107 N12 C118 118.9(7) . . ?
C106 N12 C118 114.5(7) . . ?
C34A N12A C35A 121.4(10) . . ?
C34A N12A C36A 121.0(10) . . ?
C35A N12A C36A 117.4(11) . . ?
C132 N13 C121 128.4(8) . . ?
C132 N13 C135 118.8(10) . . ?
C121 N13 C135 112.1(8) . . ?
C126 N14 C127 125.5(10) . . ?
C126 N14 C138 115.3(13) . . ?
C127 N14 C138 118.8(12) . . ?
C1A O1A Ca2 170.8(5) . . ?
C4A O2A Ca2 134.0(7) . . ?
C43A O4A Ca3 137.3(9) . . ?
C17 O5 Ca2 89.2(4) . 4_566 ?
C13A O5A Ca4 141.7(7) . . ?
C17 O6 Ca2 91.2(4) . 4_566 ?
C19 O7 Ca3 89.7(4) . . ?
C19A O7A Ca1 146.0(6) . . ?
C19 O8 Ca3 91.0(4) . . ?
C22A O8A Ca6 131.8(10) . . ?
C28A O10A Ca7 136.9(8) . . ?
C31A O11A Ca7 121.5(16) . . ?
C34A O12A Ca5 134.1(8) . . ?
C37 O13 Ca5 89.2(5) . 2_556 ?
C37A O13A Ca5 119.6(18) . . ?
O13A C37A N13A 132(2) . . ?
O13A C37A Ca5 39.2(12) . . ?
N13A C37A Ca5 166(3) . . ?
C37A N13A C38A 113(2) . . ?
C37A N13A C39A 119(2) . . ?
C38A N13A C39A 113.3(18) . . ?
C37 O14 Ca5 92.1(5) . 2_556 ?
C40 O15 Ca4 101.6(6) . . ?
C40 O16 Ca5 143.2(6) . . ?
C40 O16 Ca4 86.4(4) . . ?
Ca5 O16 Ca4 100.4(2) . . ?
C57 O21 Ca4 91.5(4) . . ?
C57 O22 Ca4 86.6(5) . . ?
C60 O23 Ca6 167.2(6) . . ?
C60 O23 Ca7 86.7(4) . . ?
Ca6 O23 Ca7 101.63(19) . . ?
C60 O24 Ca7 98.0(4) . . ?
C77 O29 Ca3 151.1(4) . . ?
C77 O29 Ca1 88.0(3) . 1_546 ?
Ca3 O29 Ca1 103.36(15) . 1_546 ?
C77 O30 Ca1 94.1(4) . 1_546 ?
C80 O31 Ca4 144.5(5) . . ?
C80 O31 Ca5 86.1(4) . . ?
Ca4 O31 Ca5 103.0(2) . . ?
C80 O32 Ca5 97.6(5) . . ?
C97 O37 Ca7 92.4(5) . . ?
C97 O38 Ca7 88.7(4) . . ?
C100 O39 Ca6 94.0(4) . 4_676 ?
C100 O40 Ca6 89.0(4) . 4_676 ?
C116 O45 Ca1 92.9(3) . 2_644 ?
C116 O46 Ca2 123.6(3) . 2_644 ?
C116 O46 Ca1 89.3(3) . 2_644 ?
Ca2 O46 Ca1 103.78(13) 2_644 2_644 ?
C119 O47 Ca3 100.6(4) . 1_564 ?
C119 O48 Ca1 146.8(5) . . ?
C119 O48 Ca3 84.8(4) . 1_564 ?
Ca1 O48 Ca3 99.28(15) . 1_564 ?
C137 O53 Ca2 98.1(4) . . ?
C137 O54 Ca1 166.0(5) . . ?
C137 O54 Ca2 85.2(4) . . ?
Ca1 O54 Ca2 100.89(13) . . ?
C140 O55 Ca6 93.9(5) . . ?
C140 O56 Ca7 160.5(5) . . ?
C140 O56 Ca6 91.1(5) . . ?
Ca7 O56 Ca6 107.1(2) . . ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_PLAT602_shelxl              
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PROBLEM: Solvent Accessible VOID(S) in Structure ........ ! Check
RESPONSE: During the structure analysis, it was observed that the unit cell contains accessible voids in the crystal structure, even after assigning electron density peaks to solvent molecules. Using SQUEEZE, the residual density map was corrected, and 11 water molecules were added to the chemical composition per a unitcell. However, the model were well refined.
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_vrf_PLAT934_shelxl              
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PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 48 Check
RESPONSE: It is mainly consequence of the bad crystal quality, and even the data collection was performd by rotation around the spindle axis only. However, the model were well refined.
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# end Validation Reply Form
