# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_davis_capsule_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1482231'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-06-28 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            'C798 H638 Ca17 N72 O322'
_chemical_formula_weight         17221.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2920 0.4600 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   44.593(9)
_cell_length_b                   51.642(10)
_cell_length_c                   38.959(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.10(3)
_cell_angle_gamma                90
_cell_volume                     85753(32)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34987
_cell_measurement_theta_min      0.587
_cell_measurement_theta_max      23.595

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.667
_exptl_crystal_F_000             17916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8726
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_source                   'ESRF FIP BM30A'
_diffrn_measurement_device_type  'Â?diffractometer horizontal spindle axis'
_diffrn_measurement_method       'phi scans'
_diffrn_detector                 'ADSC Q315r'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            461296
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.587
_diffrn_reflns_theta_max         23.595
_diffrn_reflns_theta_full        23.595
_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             69293
_reflns_number_gt                41574
_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       'XDS package (Kabsch 2010)'
_computing_cell_refinement       'XDS package (Kabsch 2010)'
_computing_data_reduction        'XDS package (Kabsch 2010)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Dittrich, 2011)'
_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)+(0.2000P)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         69293
_refine_ls_number_parameters     4261
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.1428
_refine_ls_wR_factor_ref         0.4574
_refine_ls_wR_factor_gt          0.4199
_refine_ls_goodness_of_fit_ref   1.801
_refine_ls_restrained_S_all      1.807
_refine_ls_shift/su_max          3.105
_refine_ls_shift/su_mean         0.045

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
O1 O 1.0070(4) 0.4204(3) 0.6220(5) 0.337(7) Uiso 1 1 d . . . . .
O1A O 0.6691(5) 0.6458(4) 0.6627(6) 0.411(10) Uiso 1 1 d . . . . .
O3 O 0.42202(14) 0.70409(12) 0.31884(16) 0.1305(18) Uiso 1 1 d . . . . .
O4 O 0.38827(13) 0.65863(11) 0.28526(15) 0.1267(18) Uiso 1 1 d . . . . .
O5 O 0.62998(15) 0.49461(13) 0.42538(18) 0.146(2) Uiso 1 1 d . . . . .
O6 O 0.7284(2) 0.20850(19) 0.4643(3) 0.206(3) Uiso 1 1 d . . . . .
O7 O 0.64961(17) 0.51280(14) 0.64026(19) 0.160(2) Uiso 1 1 d . . . . .
O10 O 0.61421(16) 0.38756(13) 0.30148(18) 0.150(2) Uiso 1 1 d . . . . .
O11 O 0.9001(2) 0.31977(15) 0.5817(2) 0.159(3) Uiso 1 1 d . . . . .
O12 O 0.8248(6) 0.5275(4) 0.3344(6) 0.380(10) Uiso 1 1 d . . . . .
O13 O 0.76656(19) 0.35877(16) 0.6441(2) 0.178(3) Uiso 1 1 d . . . . .
O14 O 0.73630(19) 0.39568(16) 0.5944(2) 0.176(3) Uiso 1 1 d . . . . .
O15 O 0.8712(5) 0.4289(4) 0.8783(6) 0.399(10) Uiso 1 1 d . . . . .
O16 O 0.6192(2) 0.42979(18) 0.2551(2) 0.202(3) Uiso 1 1 d . . . . .
O17 O 0.7404(2) 0.62217(17) 0.6093(2) 0.187(3) Uiso 1 1 d . . . . .
O19 O 0.7955(10) 0.4182(8) 0.2757(12) 0.68(3) Uiso 1 1 d . . . . .
O20 O 0.8164(2) 0.47236(17) 0.6066(2) 0.193(3) Uiso 1 1 d . . . . .
O21 O 0.8850(3) 0.4989(2) 0.3846(3) 0.227(4) Uiso 1 1 d . . . . .
O23 O 0.5152(2) 0.68110(18) 0.2600(2) 0.201(3) Uiso 1 1 d . . . . .
O24 O 0.703(3) 0.236(2) 0.463(3) 1.39(10) Uiso 1 1 d . . . . .
O28 O 0.8030(6) 0.5353(4) 0.3466(6) 0.383(10) Uiso 1 1 d . . . . .
O29 O 0.6895(3) 0.4678(3) 0.6443(4) 0.284(6) Uiso 1 1 d . . . . .
O30 O 0.4195(2) 0.62932(19) 0.4698(3) 0.207(3) Uiso 1 1 d . . . . .
O31 O 0.7686(2) 0.3835(2) 0.4801(3) 0.214(4) Uiso 1 1 d . . . . .
O32 O 0.94369(19) 0.35244(16) 0.6265(2) 0.181(3) Uiso 1 1 d . . . . .
O35 O 0.7571(2) 0.19901(18) 0.5442(2) 0.203(3) Uiso 1 1 d . . . . .
O37 O 0.8960(5) 0.4636(5) 0.8583(6) 0.390(10) Uiso 1 1 d . . . . .
O38 O 0.8659(10) 0.4876(8) 0.3608(11) 0.61(2) Uiso 1 1 d . . . . .
O40 O 0.7100(3) 0.4453(3) 0.6032(4) 0.275(5) Uiso 1 1 d . . . . .
O41 O 0.6956(3) 0.4914(3) 0.4760(3) 0.266(5) Uiso 1 1 d . . . . .
O43 O 0.4866(2) 0.44761(17) 0.2636(2) 0.191(3) Uiso 1 1 d . . . . .
O45 O 0.7616(3) 0.4524(2) 0.5817(3) 0.239(4) Uiso 1 1 d . . . . .
O46 O 0.7351(3) 0.6339(2) 0.6782(3) 0.251(5) Uiso 1 1 d . . . . .
O47 O 0.8881(4) 0.5889(3) 0.7215(4) 0.312(6) Uiso 1 1 d . . . . .
O48 O 0.9694(3) 0.3422(3) 0.5655(4) 0.288(6) Uiso 1 1 d . . . . .
O51 O 0.7071(4) 0.3091(3) 0.8923(4) 0.310(6) Uiso 1 1 d . . . . .
O52 O 0.3512(3) 0.6174(3) 0.4707(4) 0.282(5) Uiso 1 1 d . . . . .
O54 O 0.8692(3) 0.5534(2) 0.4102(3) 0.226(4) Uiso 1 1 d . . . . .
O55 O 0.5241(4) 0.7427(3) 0.2467(4) 0.308(6) Uiso 1 1 d . . . . .
O56 O 0.8358(3) 0.4414(3) 0.8829(4) 0.282(5) Uiso 1 1 d . . . . .
O58 O 0.9162(3) 0.3203(3) 0.7878(4) 0.285(6) Uiso 1 1 d . . . . .
O59 O 1.0208(4) 0.4286(3) 0.5407(4) 0.325(7) Uiso 1 1 d . . . . .
O60 O 0.7103(5) 0.4553(4) 0.5222(6) 0.387(9) Uiso 1 1 d . . . . .
O61 O 0.9902(3) 0.3848(3) 0.6763(4) 0.295(6) Uiso 1 1 d . . . . .
O64 O 1.0064(4) 0.3806(3) 0.5640(5) 0.327(7) Uiso 1 1 d . . . . .
O66 O 0.5020(5) 0.4198(4) 0.1746(6) 0.392(10) Uiso 1 1 d . . . . .
O70 O 0.6266(5) 0.4774(4) 0.2200(5) 0.376(9) Uiso 1 1 d . . . . .
O71 O 0.8773(4) 0.5505(4) 0.8473(5) 0.342(7) Uiso 1 1 d . . . . .
O75 O 0.5719(4) 0.3865(3) 0.2124(4) 0.324(7) Uiso 1 1 d . . . . .
O76 O 1.0268(5) 0.3498(4) 0.6398(5) 0.363(8) Uiso 1 1 d . . . . .
O83 O 0.7299(5) 0.6826(4) 0.6318(5) 0.370(9) Uiso 1 1 d . . . . .
O84 O 0.53048(17) 0.62514(14) 0.34271(19) 0.160(2) Uiso 1 1 d . . . . .
O85 O 0.7714(3) 0.3826(3) 0.2894(4) 0.286(6) Uiso 1 1 d . . . . .
O87 O 0.8249(4) 0.5008(3) 0.8577(4) 0.324(7) Uiso 1 1 d . . . . .
O90 O 0.8075(4) 0.4834(4) 0.2797(5) 0.346(8) Uiso 1 1 d . . . . .
O91 O 0.6030(4) 0.6622(4) 0.5929(5) 0.360(8) Uiso 1 1 d . . . . .
O92 O 0.8885(6) 0.4939(5) 0.8529(7) 0.431(12) Uiso 1 1 d . . . . .
O95 O 0.8286(11) 0.5705(9) 0.3773(13) 0.70(3) Uiso 1 1 d . . . . .
O1_1 O 0.8224(2) 0.31738(18) 0.3925(3) 0.190(3) Uani 1 1 d . U . . .
C2_1 C 0.8250(3) 0.3215(3) 0.4288(3) 0.144(3) Uani 1 1 d . . . . .
H2_1 H 0.8456 0.3292 0.4407 0.173 Uiso 1 1 calc R U . . .
C3_1 C 0.7998(2) 0.3389(2) 0.4345(3) 0.130(3) Uani 1 1 d . . . . .
H3_1 H 0.7794 0.3303 0.4253 0.155 Uiso 1 1 calc R U . . .
C4_1 C 0.7997(3) 0.3638(2) 0.4138(3) 0.135(3) Uani 1 1 d . . . . .
H4_1 H 0.8181 0.3742 0.4262 0.163 Uiso 1 1 calc R U . . .
C5_1 C 0.8005(3) 0.3580(2) 0.3757(3) 0.160(4) Uani 1 1 d . . . . .
H5_1 H 0.7808 0.3497 0.3622 0.192 Uiso 1 1 calc R U . . .
C6_1 C 0.8260(2) 0.3418(2) 0.3749(3) 0.140(3) Uani 1 1 d D U . . .
H6_1 H 0.8461 0.3501 0.3871 0.168 Uiso 1 1 calc R U . . .
C7_1 C 0.8254(7) 0.3316(5) 0.3348(5) 0.344(11) Uani 1 1 d D U . . .
H7A_1 H 0.8066 0.3215 0.3239 0.413 Uiso 1 1 calc R U . . .
H7B_1 H 0.8264 0.3459 0.3191 0.413 Uiso 1 1 calc R U . . .
O8_1 O 0.82312(17) 0.29678(16) 0.4446(2) 0.164(3) Uani 1 1 d . . . . .
H8_1 H 0.8048 0.2920 0.4390 0.246 Uiso 1 1 calc R U . . .
O9_1 O 0.80624(16) 0.34298(13) 0.4710(2) 0.142(2) Uani 1 1 d . . . . .
H9_1 H 0.7940 0.3538 0.4746 0.213 Uiso 1 1 calc R U . . .
O10_1 O 0.77050(17) 0.37894(14) 0.41118(18) 0.143(2) Uani 1 1 d . . . . .
H10_1 H 0.7716 0.3852 0.4308 0.214 Uiso 1 1 calc R U . . .
O11_1 O 0.80309(18) 0.38300(17) 0.3602(3) 0.171(3) Uani 1 1 d . . . . .
H11_1 H 0.7855 0.3892 0.3518 0.256 Uiso 1 1 calc R U . . .
O12_1 O 0.8555(7) 0.3144(7) 0.3430(6) 0.56(2) Uani 1 1 d . U . . .
H12_1 H 0.8604 0.3097 0.3640 0.847 Uiso 1 1 calc R U . . .
O1_2 O 0.9266(3) 0.5334(2) 0.6757(4) 0.220(4) Uani 1 1 d . . . . .
C2_2 C 0.8939(4) 0.5336(3) 0.6714(5) 0.174(5) Uani 1 1 d . . . . .
H2_2 H 0.8850 0.5491 0.6575 0.209 Uiso 1 1 calc R U . . .
C3_2 C 0.8782(3) 0.5110(3) 0.6518(4) 0.163(4) Uani 1 1 d . . . . .
H3_2 H 0.8846 0.4956 0.6668 0.196 Uiso 1 1 calc R U . . .
C4_2 C 0.8856(3) 0.5071(3) 0.6162(4) 0.161(4) Uani 1 1 d . . . . .
H4_2 H 0.8745 0.5202 0.5989 0.193 Uiso 1 1 calc R U . . .
C5_2 C 0.9215(3) 0.5091(3) 0.6214(5) 0.176(5) Uani 1 1 d . . . . .
H5_2 H 0.9325 0.4942 0.6351 0.211 Uiso 1 1 calc R U . . .
C6_2 C 0.9331(3) 0.5332(3) 0.6404(5) 0.181(5) Uani 1 1 d . . . . .
H6_2 H 0.9248 0.5486 0.6260 0.218 Uiso 1 1 calc R U . . .
C7_2 C 0.9718(7) 0.5330(5) 0.6553(7) 0.325(14) Uani 1 1 d . . . . .
H7A_2 H 0.9792 0.5194 0.6730 0.391 Uiso 1 1 calc R U . . .
H7B_2 H 0.9808 0.5305 0.6358 0.391 Uiso 1 1 calc R U . . .
O8_2 O 0.9797(5) 0.5588(5) 0.6718(6) 0.443(15) Uani 1 1 d . . . . .
H8_2 H 0.9646 0.5646 0.6772 0.664 Uiso 1 1 calc R U . . .
O9_2 O 0.8906(2) 0.53619(18) 0.7052(3) 0.197(3) Uani 1 1 d . . . . .
H9_2 H 0.8892 0.5516 0.7097 0.296 Uiso 1 1 calc R U . . .
O10_2 O 0.84552(18) 0.51517(14) 0.6457(2) 0.157(2) Uani 1 1 d . . . . .
H10_2 H 0.8357 0.5029 0.6346 0.236 Uiso 1 1 calc R U . . .
O11_2 O 0.87677(17) 0.48164(16) 0.6015(2) 0.161(2) Uani 1 1 d . . . . .
H11_2 H 0.8578 0.4797 0.5975 0.242 Uiso 1 1 calc R U . . .
O12_2 O 0.92606(19) 0.50976(19) 0.5862(3) 0.186(3) Uani 1 1 d . . . . .
H12_2 H 0.9448 0.5087 0.5882 0.279 Uiso 1 1 calc R U . . .
O1_3 O 0.8253(2) 0.2955(2) 0.7699(3) 0.190(3) Uani 1 1 d . . . . .
C2_3 C 0.8103(4) 0.2743(3) 0.7452(4) 0.158(4) Uani 1 1 d . . . . .
H2_3 H 0.8241 0.2671 0.7323 0.190 Uiso 1 1 calc R U . . .
C3_3 C 0.7802(3) 0.2833(3) 0.7210(4) 0.147(4) Uani 1 1 d . . . . .
H3_3 H 0.7659 0.2877 0.7351 0.176 Uiso 1 1 calc R U . . .
C4_3 C 0.7853(3) 0.3066(2) 0.7005(3) 0.135(3) Uani 1 1 d . . . . .
H4_3 H 0.7954 0.3009 0.6826 0.162 Uiso 1 1 calc R U . . .
C5_3 C 0.8061(3) 0.3276(2) 0.7244(3) 0.141(3) Uani 1 1 d . . . . .
H5_3 H 0.7941 0.3365 0.7383 0.170 Uiso 1 1 calc R U . . .
C6_3 C 0.8352(4) 0.3163(3) 0.7497(4) 0.164(4) Uani 1 1 d . . . . .
H6_3 H 0.8480 0.3088 0.7357 0.197 Uiso 1 1 calc R U . . .
C7_3 C 0.8054(4) 0.2547(4) 0.7765(5) 0.236(7) Uani 1 1 d . . . . .
H7A_3 H 0.7933 0.2632 0.7903 0.284 Uiso 1 1 calc R U . . .
H7B_3 H 0.7941 0.2393 0.7656 0.284 Uiso 1 1 calc R U . . .
O8_3 O 0.8368(5) 0.2475(3) 0.8005(5) 0.318(8) Uani 1 1 d . . . . .
H8_3 H 0.8416 0.2330 0.7950 0.477 Uiso 1 1 calc R U . . .
O9_3 O 0.7662(2) 0.26453(16) 0.6953(2) 0.150(2) Uani 1 1 d . . . . .
H9_3 H 0.7681 0.2502 0.7048 0.226 Uiso 1 1 calc R U . . .
O10_3 O 0.75497(16) 0.31694(13) 0.68179(18) 0.1305(19) Uani 1 1 d . . . . .
H10_3 H 0.7567 0.3272 0.6665 0.196 Uiso 1 1 calc R U . . .
O11_3 O 0.81656(17) 0.34636(14) 0.7027(2) 0.149(2) Uani 1 1 d . . . . .
H11_3 H 0.8312 0.3403 0.6966 0.223 Uiso 1 1 calc R U . . .
O12_3 O 0.8526(2) 0.3337(2) 0.7731(2) 0.173(3) Uani 1 1 d . . . . .
H12_3 H 0.8411 0.3421 0.7819 0.260 Uiso 1 1 calc R U . . .
C1_4 C 0.61180(8) 0.55575(6) 0.58824(8) 0.108(2) Uani 1 1 d G . . . .
H1_4 H 0.6226 0.5431 0.6041 0.130 Uiso 1 1 calc R U . . .
C2_4 C 0.58151(8) 0.55095(7) 0.56644(7) 0.103(2) Uani 1 1 d G . . . .
C3_4 C 0.56540(9) 0.56987(8) 0.54277(8) 0.107(2) Uani 1 1 d G . . . .
H3_4 H 0.5451 0.5667 0.5282 0.128 Uiso 1 1 calc R U . . .
C4_4 C 0.57957(11) 0.59359(7) 0.54089(9) 0.117(3) Uani 1 1 d G . . . .
C5_4 C 0.60985(11) 0.59839(7) 0.56269(10) 0.118(3) Uani 1 1 d G . . . .
H5_4 H 0.6193 0.6143 0.5614 0.142 Uiso 1 1 calc R U . . .
C6_4 C 0.62597(9) 0.57947(6) 0.58637(9) 0.115(3) Uani 1 1 d G . . . .
C7_4 C 0.5592(3) 0.6145(3) 0.5156(4) 0.141(4) Uani 1 1 d . . . . .
O8_4 O 0.5348(3) 0.6072(2) 0.4953(4) 0.259(7) Uani 1 1 d . . . . .
N9_4 N 0.5686(2) 0.6371(2) 0.5168(2) 0.149(3) Uani 1 1 d . . . . .
H9_4 H 0.5860 0.6403 0.5329 0.179 Uiso 1 1 calc R U . . .
C10_4 C 0.5649(3) 0.5263(2) 0.5677(3) 0.105(3) Uani 1 1 d . . . . .
O11_4 O 0.54105(17) 0.52027(12) 0.54286(18) 0.1129(17) Uani 1 1 d . . . . .
N12_4 N 0.57585(17) 0.51086(16) 0.5948(2) 0.115(2) Uani 1 1 d . . . . .
H12_4 H 0.5932 0.5147 0.6107 0.138 Uiso 1 1 calc R U . . .
C13_4 C 0.5588(2) 0.48633(19) 0.5988(3) 0.125(3) Uani 1 1 d . . . . .
H13A_4 H 0.5541 0.4765 0.5766 0.150 Uiso 1 1 calc R U . . .
H13B_4 H 0.5390 0.4908 0.6030 0.150 Uiso 1 1 calc R U . . .
C14_4 C 0.57788(7) 0.46949(6) 0.62957(8) 0.114(3) Uani 1 1 d G . . . .
C15_4 C 0.59438(8) 0.44900(6) 0.62065(9) 0.118(3) Uani 1 1 d G . . . .
C16_4 C 0.60740(9) 0.43004(5) 0.64597(9) 0.123(3) Uani 1 1 d G . . . .
C17_4 C 0.60391(8) 0.43156(6) 0.68021(10) 0.135(3) Uani 1 1 d G . . . .
C18_4 C 0.58740(7) 0.45205(6) 0.68913(9) 0.132(3) Uani 1 1 d G . . . .
C19_4 C 0.57439(6) 0.47101(6) 0.66381(9) 0.125(3) Uani 1 1 d G . . . .
C20_4 C 0.55789(5) 0.49150(7) 0.67274(9) 0.149(4) Uani 1 1 d G . . . .
H20_4 H 0.5492 0.5042 0.6558 0.179 Uiso 1 1 calc R U . . .
C21_4 C 0.55439(6) 0.49302(8) 0.70698(10) 0.159(4) Uani 1 1 d G . . . .
H21_4 H 0.5434 0.5067 0.7129 0.191 Uiso 1 1 calc R U . . .
C22_4 C 0.56741(7) 0.47406(8) 0.73230(10) 0.186(5) Uani 1 1 d G . . . .
H22_4 H 0.5651 0.4751 0.7552 0.223 Uiso 1 1 calc R U . . .
C23_4 C 0.58391(7) 0.45357(7) 0.72337(10) 0.159(4) Uani 1 1 d G . . . .
H23_4 H 0.5926 0.4409 0.7403 0.191 Uiso 1 1 calc R U . . .
C24_4 C 0.6283(3) 0.4112(2) 0.6370(3) 0.139(3) Uani 1 1 d . . . . .
H24_4 H 0.6380 0.3988 0.6541 0.167 Uiso 1 1 calc R U . . .
C25_4 C 0.6342(3) 0.4109(2) 0.6048(4) 0.150(4) Uani 1 1 d . . . . .
H25_4 H 0.6476 0.3986 0.5999 0.180 Uiso 1 1 calc R U . . .
C26_4 C 0.6191(3) 0.4301(2) 0.5781(3) 0.138(3) Uani 1 1 d . . . . .
H26_4 H 0.6221 0.4296 0.5555 0.165 Uiso 1 1 calc R U . . .
C27_4 C 0.6016(2) 0.4478(2) 0.5852(3) 0.117(3) Uani 1 1 d . . . . .
H27_4 H 0.5931 0.4603 0.5680 0.141 Uiso 1 1 calc R U . . .
C28_4 C 0.6151(3) 0.4078(2) 0.7056(3) 0.146(4) Uani 1 1 d . . . . .
H28A_4 H 0.6001 0.4041 0.7187 0.176 Uiso 1 1 calc R U . . .
H28B_4 H 0.6170 0.3926 0.6918 0.176 Uiso 1 1 calc R U . . .
N29_4 N 0.6470(3) 0.4147(2) 0.7318(3) 0.155(3) Uani 1 1 d . . . . .
H29_4 H 0.6551 0.4299 0.7318 0.186 Uiso 1 1 calc R U . . .
C30_4 C 0.6621(3) 0.3958(3) 0.7551(3) 0.135(4) Uani 1 1 d . . . . .
O31_4 O 0.65100(19) 0.37434(17) 0.7567(2) 0.149(3) Uani 1 1 d . . . . .
C32_4 C 0.70880(8) 0.42582(7) 0.77494(9) 0.139(4) Uani 1 1 d G . . . .
H32_4 H 0.7007 0.4360 0.7546 0.166 Uiso 1 1 calc R U . . .
C33_4 C 0.73725(8) 0.43228(8) 0.79969(9) 0.149(4) Uani 1 1 d G . . . .
C34_4 C 0.74930(10) 0.41704(9) 0.83004(10) 0.153(4) Uani 1 1 d G . . . .
H34_4 H 0.7683 0.4214 0.8466 0.183 Uiso 1 1 calc R U . . .
C35_4 C 0.73289(11) 0.39535(9) 0.83564(10) 0.158(4) Uani 1 1 d G . . . .
C36_4 C 0.70443(11) 0.38889(7) 0.81089(10) 0.145(4) Uani 1 1 d G . . . .
H36_4 H 0.6935 0.3744 0.8146 0.174 Uiso 1 1 calc R U . . .
C37_4 C 0.69238(10) 0.40412(7) 0.78054(9) 0.139(4) Uani 1 1 d G . . . .
C38_4 C 0.7451(4) 0.3774(4) 0.8681(4) 0.185(6) Uani 1 1 d . . . . .
O39_4 O 0.7338(3) 0.3540(3) 0.8659(3) 0.225(5) Uani 1 1 d . . . . .
N40_4 N 0.7672(4) 0.3865(3) 0.8930(3) 0.227(6) Uani 1 1 d . . . . .
H40_4 H 0.7735 0.4017 0.8897 0.272 Uiso 1 1 calc R U . . .
C41_4 C 0.7575(4) 0.4554(3) 0.7959(3) 0.147(4) Uani 1 1 d . . . . .
O42_4 O 0.7854(2) 0.45548(17) 0.8076(2) 0.164(3) Uani 1 1 d . . . . .
N43_4 N 0.7406(2) 0.4757(2) 0.7784(2) 0.142(3) Uani 1 1 d . . . . .
H43_4 H 0.7207 0.4741 0.7684 0.170 Uiso 1 1 calc R U . . .
C44_4 C 0.7564(3) 0.5006(3) 0.7766(3) 0.155(4) Uani 1 1 d . . . . .
H44A_4 H 0.7776 0.4971 0.7760 0.186 Uiso 1 1 calc R U . . .
H44B_4 H 0.7578 0.5104 0.7982 0.186 Uiso 1 1 calc R U . . .
C45_4 C 0.73900(6) 0.51761(8) 0.74260(10) 0.143(3) Uani 1 1 d G . . . .
C46_4 C 0.74654(5) 0.51376(8) 0.71080(11) 0.140(3) Uani 1 1 d G . . . .
C47_4 C 0.73544(6) 0.53080(8) 0.68226(11) 0.140(3) Uani 1 1 d G . . . .
C48_4 C 0.71680(7) 0.55169(7) 0.68551(11) 0.130(3) Uani 1 1 d G . . . .
C49_4 C 0.70927(7) 0.55554(6) 0.71731(10) 0.150(4) Uani 1 1 d G . . . .
C50_4 C 0.72037(7) 0.53850(7) 0.74586(10) 0.150(4) Uani 1 1 d G . . . .
C51_4 C 0.71283(8) 0.54235(7) 0.77766(9) 0.190(5) Uani 1 1 d G . . . .
H51_4 H 0.7203 0.5310 0.7968 0.228 Uiso 1 1 calc R U . . .
C52_4 C 0.69420(10) 0.56324(7) 0.78091(9) 0.194(6) Uani 1 1 d G . . . .
H52_4 H 0.6892 0.5658 0.8022 0.233 Uiso 1 1 calc R U . . .
C53_4 C 0.68310(10) 0.58027(6) 0.75237(10) 0.225(9) Uani 1 1 d G . . . .
H53_4 H 0.6706 0.5942 0.7545 0.270 Uiso 1 1 calc R U . . .
C54_4 C 0.69063(9) 0.57642(6) 0.72057(10) 0.172(5) Uani 1 1 d G . . . .
H54_4 H 0.6832 0.5878 0.7015 0.206 Uiso 1 1 calc R U . . .
C55_4 C 0.7644(2) 0.4919(2) 0.7051(4) 0.135(3) Uani 1 1 d . . . . .
H55_4 H 0.7717 0.4801 0.7238 0.162 Uiso 1 1 calc R U . . .
C56_4 C 0.7709(2) 0.4876(2) 0.6741(4) 0.137(3) Uani 1 1 d . . . . .
H56_4 H 0.7829 0.4733 0.6718 0.164 Uiso 1 1 calc R U . . .
C57_4 C 0.7599(3) 0.5044(3) 0.6457(4) 0.147(4) Uani 1 1 d . . . . .
H57_4 H 0.7646 0.5012 0.6243 0.177 Uiso 1 1 calc R U . . .
C58_4 C 0.7417(2) 0.5266(2) 0.6478(3) 0.134(3) Uani 1 1 d . . . . .
H58_4 H 0.7341 0.5378 0.6285 0.161 Uiso 1 1 calc R U . . .
C59_4 C 0.7056(3) 0.5721(2) 0.6559(3) 0.152(4) Uani 1 1 d . . . . .
H59A_4 H 0.7068 0.5890 0.6670 0.183 Uiso 1 1 calc R U . . .
H59B_4 H 0.7197 0.5721 0.6411 0.183 Uiso 1 1 calc R U . . .
N60_4 N 0.6739(2) 0.56814(17) 0.6329(3) 0.119(2) Uani 1 1 d . . . . .
H60_4 H 0.6642 0.5542 0.6354 0.143 Uiso 1 1 calc R U . . .
C61_4 C 0.6599(3) 0.5844(3) 0.6094(3) 0.119(3) Uani 1 1 d . . . . .
O62_4 O 0.67180(17) 0.60545(16) 0.6035(2) 0.148(2) Uani 1 1 d . . . . .
C1_5 C 0.69544(7) 0.27641(6) 0.64251(8) 0.117(3) Uani 1 1 d G . . . .
H1_5 H 0.7126 0.2875 0.6502 0.140 Uiso 1 1 calc R U . . .
C2_5 C 0.66994(7) 0.27917(7) 0.65588(9) 0.115(3) Uani 1 1 d G . . . .
C3_5 C 0.64436(7) 0.26262(8) 0.64437(11) 0.127(3) Uani 1 1 d G . . . .
H3_5 H 0.6273 0.2645 0.6533 0.152 Uiso 1 1 calc R U . . .
C4_5 C 0.64428(8) 0.24331(8) 0.61949(10) 0.132(3) Uani 1 1 d G . . . .
C5_5 C 0.66978(9) 0.24055(7) 0.60612(9) 0.133(3) Uani 1 1 d G . . . .
H5_5 H 0.6697 0.2276 0.5895 0.159 Uiso 1 1 calc R U . . .
C6_5 C 0.69536(8) 0.25710(7) 0.61764(8) 0.125(3) Uani 1 1 d G . . . .
C7_5 C 0.6151(4) 0.2256(3) 0.6092(3) 0.152(4) Uani 1 1 d . . . . .
O8_5 O 0.5912(2) 0.23235(17) 0.6162(2) 0.175(3) Uani 1 1 d . . . . .
N9_5 N 0.6184(2) 0.2031(2) 0.5934(3) 0.179(4) Uani 1 1 d . . . . .
H9_5 H 0.6364 0.1996 0.5908 0.214 Uiso 1 1 calc R U . . .
C10_5 C 0.7227(4) 0.2541(2) 0.6010(4) 0.129(3) Uani 1 1 d . . . . .
O11_5 O 0.71568(15) 0.24570(12) 0.5693(2) 0.131(2) Uani 1 1 d . . . . .
N12_5 N 0.7509(3) 0.26035(15) 0.6199(3) 0.128(3) Uani 1 1 d . . . . .
H12_5 H 0.7539 0.2666 0.6411 0.154 Uiso 1 1 calc R U . . .
C13_5 C 0.7774(2) 0.2572(2) 0.6062(3) 0.132(3) Uani 1 1 d . . . . .
H13A_5 H 0.7704 0.2584 0.5802 0.158 Uiso 1 1 calc R U . . .
H13B_5 H 0.7863 0.2400 0.6124 0.158 Uiso 1 1 calc R U . . .
C14_5 C 0.80325(9) 0.27775(8) 0.62139(9) 0.132(3) Uani 1 1 d G . . . .
C15_5 C 0.80182(10) 0.30171(8) 0.60475(8) 0.123(3) Uani 1 1 d G . . . .
C16_5 C 0.82633(9) 0.31925(8) 0.61671(9) 0.134(3) Uani 1 1 d G . . . .
C17_5 C 0.85227(9) 0.31282(8) 0.64531(10) 0.146(4) Uani 1 1 d G . . . .
C18_5 C 0.85369(8) 0.28885(8) 0.66196(10) 0.142(3) Uani 1 1 d G . . . .
C19_5 C 0.82918(9) 0.27132(7) 0.65000(10) 0.137(3) Uani 1 1 d G . . . .
C20_5 C 0.83061(9) 0.24735(7) 0.66664(11) 0.166(4) Uani 1 1 d G . . . .
H20_5 H 0.8142 0.2356 0.6586 0.199 Uiso 1 1 calc R U . . .
C21_5 C 0.85655(8) 0.24092(7) 0.69525(13) 0.177(5) Uani 1 1 d G . . . .
H21_5 H 0.8575 0.2249 0.7064 0.212 Uiso 1 1 calc R U . . .
C22_5 C 0.88106(8) 0.25845(7) 0.70721(13) 0.190(5) Uani 1 1 d G . . . .
H22_5 H 0.8984 0.2541 0.7263 0.228 Uiso 1 1 calc R U . . .
C23_5 C 0.87963(8) 0.28242(8) 0.69056(12) 0.181(5) Uani 1 1 d G . . . .
H23_5 H 0.8960 0.2941 0.6986 0.217 Uiso 1 1 calc R U . . .
C24_5 C 0.6919(3) 0.3333(2) 0.7252(3) 0.132(3) Uani 1 1 d . . . . .
H24A_5 H 0.6771 0.3467 0.7137 0.158 Uiso 1 1 calc R U . . .
H24B_5 H 0.6842 0.3253 0.7435 0.158 Uiso 1 1 calc R U . . .
C25_5 C 0.8220(3) 0.3441(2) 0.5985(3) 0.136(3) Uani 1 1 d . . . . .
H25_5 H 0.8380 0.3562 0.6057 0.163 Uiso 1 1 calc R U . . .
C26_5 C 0.7965(4) 0.3508(3) 0.5720(4) 0.142(3) Uani 1 1 d . . . . .
H26_5 H 0.7949 0.3673 0.5619 0.171 Uiso 1 1 calc R U . . .
C27_5 C 0.7721(3) 0.3330(3) 0.5595(3) 0.131(3) Uani 1 1 d . . . . .
H27_5 H 0.7547 0.3371 0.5403 0.158 Uiso 1 1 calc R U . . .
C28_5 C 0.7740(3) 0.3091(2) 0.5760(3) 0.136(3) Uani 1 1 d . . . . .
H28_5 H 0.7573 0.2976 0.5687 0.163 Uiso 1 1 calc R U . . .
C29_5 C 0.8805(3) 0.3317(3) 0.6566(3) 0.154(4) Uani 1 1 d . . . . .
H29A_5 H 0.8998 0.3217 0.6637 0.185 Uiso 1 1 calc R U . . .
H29B_5 H 0.8808 0.3421 0.6359 0.185 Uiso 1 1 calc R U . . .
N30_5 N 0.8799(2) 0.3490(2) 0.6858(3) 0.151(3) Uani 1 1 d . . . . .
H30_5 H 0.8643 0.3487 0.6945 0.181 Uiso 1 1 calc R U . . .
C31_5 C 0.9040(3) 0.3654(3) 0.6992(4) 0.157(4) Uani 1 1 d . . . . .
O32_5 O 0.9257(2) 0.36544(15) 0.6868(2) 0.161(3) Uani 1 1 d . . . . .
C33_5 C 0.87740(8) 0.38506(7) 0.74388(10) 0.148(3) Uani 1 1 d G . . . .
H33_5 H 0.8585 0.3769 0.7324 0.178 Uiso 1 1 calc R U . . .
C34_5 C 0.87971(9) 0.40090(7) 0.77339(11) 0.151(4) Uani 1 1 d G . . . .
C35_5 C 0.90797(10) 0.41303(7) 0.79057(12) 0.163(4) Uani 1 1 d G . . . .
H35_5 H 0.9095 0.4236 0.8103 0.196 Uiso 1 1 calc R U . . .
C36_5 C 0.93391(10) 0.40931(8) 0.77824(13) 0.181(5) Uani 1 1 d G . . . .
C37_5 C 0.93159(9) 0.39347(8) 0.74873(13) 0.162(4) Uani 1 1 d G . . . .
H37_5 H 0.9489 0.3910 0.7405 0.194 Uiso 1 1 calc R U . . .
C38_5 C 0.90334(8) 0.38134(8) 0.73155(11) 0.149(3) Uani 1 1 d G . . . .
C39_5 C 0.9642(3) 0.4250(5) 0.8045(9) 0.280(14) Uani 1 1 d . . . . .
O40_5 O 0.9853(3) 0.4193(3) 0.7861(5) 0.334(9) Uani 1 1 d . . . . .
N41_5 N 0.9718(7) 0.4369(5) 0.8339(7) 0.348(15) Uani 1 1 d . . . . .
C42_5 C 0.8506(4) 0.4039(3) 0.7866(3) 0.150(4) Uani 1 1 d . . . . .
O43_5 O 0.84710(18) 0.4271(2) 0.7970(2) 0.168(3) Uani 1 1 d . . . . .
N44_5 N 0.8327(3) 0.3854(2) 0.7874(2) 0.154(3) Uani 1 1 d . . . . .
H44_5 H 0.8360 0.3706 0.7791 0.184 Uiso 1 1 calc R U . . .
C45_5 C 0.8059(3) 0.3884(2) 0.8022(3) 0.150(4) Uani 1 1 d . . . . .
H45A_5 H 0.7995 0.4064 0.8011 0.179 Uiso 1 1 calc R U . . .
H45B_5 H 0.8120 0.3830 0.8271 0.179 Uiso 1 1 calc R U . . .
C46_5 C 0.77770(9) 0.37125(7) 0.77958(10) 0.142(3) Uani 1 1 d G . . . .
C47_5 C 0.75763(9) 0.38208(6) 0.74865(11) 0.131(3) Uani 1 1 d G . . . .
C48_5 C 0.73014(8) 0.36931(6) 0.73034(11) 0.120(3) Uani 1 1 d G . . . .
C49_5 C 0.72272(8) 0.34571(7) 0.74296(10) 0.124(3) Uani 1 1 d G . . . .
C50_5 C 0.74279(9) 0.33489(7) 0.77390(9) 0.137(3) Uani 1 1 d G . . . .
C51_5 C 0.77028(9) 0.34765(7) 0.79221(8) 0.140(3) Uani 1 1 d G . . . .
C52_5 C 0.79035(10) 0.33683(8) 0.82314(8) 0.174(4) Uani 1 1 d G . . . .
H52_5 H 0.8087 0.3454 0.8354 0.209 Uiso 1 1 calc R U . . .
C53_5 C 0.78293(10) 0.31323(9) 0.83577(7) 0.176(5) Uani 1 1 d G . . . .
H53_5 H 0.7964 0.3060 0.8565 0.211 Uiso 1 1 calc R U . . .
C54_5 C 0.75544(10) 0.30046(9) 0.81746(8) 0.179(5) Uani 1 1 d G . . . .
H54_5 H 0.7505 0.2847 0.8259 0.215 Uiso 1 1 calc R U . . .
C55_5 C 0.73537(9) 0.31129(8) 0.78652(8) 0.157(4) Uani 1 1 d G . . . .
H55_5 H 0.7170 0.3027 0.7743 0.189 Uiso 1 1 calc R U . . .
C56_5 C 0.7110(2) 0.3798(2) 0.6966(3) 0.130(3) Uani 1 1 d . . . . .
H56_5 H 0.6937 0.3706 0.6829 0.157 Uiso 1 1 calc R U . . .
C57_5 C 0.7184(3) 0.4035(3) 0.6844(3) 0.141(3) Uani 1 1 d . . . . .
H57_5 H 0.7052 0.4105 0.6634 0.169 Uiso 1 1 calc R U . . .
C58_5 C 0.7461(3) 0.4172(2) 0.7039(4) 0.134(3) Uani 1 1 d . . . . .
H58_5 H 0.7508 0.4331 0.6955 0.161 Uiso 1 1 calc R U . . .
C59_5 C 0.7650(3) 0.4075(3) 0.7338(4) 0.142(3) Uani 1 1 d . . . . .
H59_5 H 0.7832 0.4165 0.7459 0.171 Uiso 1 1 calc R U . . .
N61_5 N 0.6929(2) 0.31323(16) 0.6979(2) 0.120(2) Uani 1 1 d . . . . .
H61_5 H 0.7099 0.3108 0.6923 0.144 Uiso 1 1 calc R U . . .
C62_5 C 0.6674(3) 0.29884(19) 0.6819(3) 0.108(3) Uani 1 1 d . . . . .
O63_5 O 0.64250(17) 0.30288(11) 0.68903(15) 0.1187(18) Uani 1 1 d . . . . .
C1_6 C 0.36453(6) 0.69698(5) 0.57805(7) 0.113(3) Uani 1 1 d G . . . .
H1_6 H 0.3713 0.6865 0.5624 0.135 Uiso 1 1 calc R U . . .
C2_6 C 0.35055(7) 0.72074(5) 0.56648(8) 0.107(2) Uani 1 1 d G . . . .
C3_6 C 0.34041(7) 0.73634(6) 0.58994(9) 0.111(3) Uani 1 1 d G . . . .
H3_6 H 0.3311 0.7522 0.5822 0.133 Uiso 1 1 calc R U . . .
C4_6 C 0.34426(8) 0.72819(7) 0.62497(9) 0.112(3) Uani 1 1 d G . . . .
C5_6 C 0.35824(8) 0.70443(7) 0.63655(8) 0.109(2) Uani 1 1 d G . . . .
H5_6 H 0.3608 0.6990 0.6600 0.131 Uiso 1 1 calc R U . . .
C6_6 C 0.36838(7) 0.68883(6) 0.61308(7) 0.108(2) Uani 1 1 d G . . . .
C7_6 C 0.3346(3) 0.7466(2) 0.6501(4) 0.117(3) Uani 1 1 d . . . . .
O8_6 O 0.31207(18) 0.76084(13) 0.63955(18) 0.126(2) Uani 1 1 d . . . . .
N9_6 N 0.3532(2) 0.74518(15) 0.6839(3) 0.131(3) Uani 1 1 d . . . . .
H9_6 H 0.3694 0.7352 0.6880 0.157 Uiso 1 1 calc R U . . .
C10_6 C 0.3836(2) 0.66322(19) 0.6281(3) 0.112(3) Uani 1 1 d . . . . .
O11_6 O 0.38307(15) 0.65628(11) 0.65811(19) 0.1271(19) Uani 1 1 d . . . . .
N12_6 N 0.3967(2) 0.64917(16) 0.6096(2) 0.135(3) Uani 1 1 d . . . . .
H12_6 H 0.3960 0.6537 0.5881 0.162 Uiso 1 1 calc R U . . .
C13_6 C 0.4135(3) 0.62426(19) 0.6256(2) 0.144(4) Uani 1 1 d . . . . .
H13A_6 H 0.3986 0.6119 0.6298 0.173 Uiso 1 1 calc R U . . .
H13B_6 H 0.4291 0.6279 0.6484 0.173 Uiso 1 1 calc R U . . .
C14_6 C 0.42944(9) 0.61316(5) 0.59855(7) 0.138(4) Uani 1 1 d G . . . .
C15_6 C 0.41510(10) 0.59287(5) 0.57629(9) 0.132(3) Uani 1 1 d G . . . .
C16_6 C 0.43080(9) 0.58047(4) 0.55497(9) 0.132(4) Uani 1 1 d G . . . .
C17_6 C 0.46084(9) 0.58834(5) 0.55592(8) 0.137(4) Uani 1 1 d G . . . .
C18_6 C 0.47518(8) 0.60862(6) 0.57818(6) 0.127(3) Uani 1 1 d G . . . .
C19_6 C 0.45948(8) 0.62103(6) 0.59950(6) 0.144(4) Uani 1 1 d G . . . .
C20_6 C 0.47382(8) 0.64131(7) 0.62176(5) 0.160(4) Uani 1 1 d G . . . .
H20_6 H 0.4633 0.6496 0.6360 0.192 Uiso 1 1 calc R U . . .
C21_6 C 0.50386(7) 0.64919(8) 0.62270(6) 0.196(6) Uani 1 1 d G . . . .
H21_6 H 0.5135 0.6628 0.6376 0.236 Uiso 1 1 calc R U . . .
C22_6 C 0.51956(7) 0.63678(8) 0.60139(7) 0.190(5) Uani 1 1 d G . . . .
H22_6 H 0.5397 0.6421 0.6020 0.228 Uiso 1 1 calc R U . . .
C23_6 C 0.50522(7) 0.61650(7) 0.57913(6) 0.155(4) Uani 1 1 d G . . . .
H23_6 H 0.5157 0.6082 0.5649 0.185 Uiso 1 1 calc R U . . .
C24_6 C 0.3816(3) 0.5872(2) 0.5697(3) 0.145(4) Uani 1 1 d . . . . .
H24_6 H 0.3706 0.5962 0.5828 0.174 Uiso 1 1 calc R U . . .
C25_6 C 0.3660(3) 0.5695(3) 0.5456(4) 0.160(4) Uani 1 1 d . . . . .
H25_6 H 0.3451 0.5655 0.5428 0.192 Uiso 1 1 calc R U . . .
C26_6 C 0.3839(4) 0.5567(2) 0.5237(3) 0.169(5) Uani 1 1 d . . . . .
H26_6 H 0.3742 0.5447 0.5061 0.202 Uiso 1 1 calc R U . . .
C27_6 C 0.4149(4) 0.5629(2) 0.5299(3) 0.151(4) Uani 1 1 d . . . . .
H27_6 H 0.4259 0.5546 0.5162 0.181 Uiso 1 1 calc R U . . .
C28_6 C 0.4799(3) 0.57052(19) 0.5381(3) 0.145(4) Uani 1 1 d . . . . .
H28A_6 H 0.5019 0.5709 0.5517 0.174 Uiso 1 1 calc R U . . .
H28B_6 H 0.4725 0.5528 0.5376 0.174 Uiso 1 1 calc R U . . .
N29_6 N 0.4757(2) 0.58003(14) 0.5007(2) 0.135(3) Uani 1 1 d . . . . .
H29_6 H 0.4712 0.5960 0.4954 0.162 Uiso 1 1 calc R U . . .
C30_6 C 0.47876(19) 0.5639(2) 0.4763(2) 0.105(2) Uani 1 1 d . . . . .
O31_6 O 0.48221(15) 0.54029(13) 0.48169(14) 0.1186(18) Uani 1 1 d . . . . .
C32_6 C 0.46233(6) 0.59816(5) 0.42751(7) 0.109(2) Uani 1 1 d G . . . .
H32_6 H 0.4518 0.6072 0.4411 0.130 Uiso 1 1 calc R U . . .
C33_6 C 0.47765(7) 0.57513(5) 0.44042(8) 0.095(2) Uani 1 1 d G . . . .
C34_6 C 0.49337(8) 0.56162(6) 0.42010(9) 0.100(2) Uani 1 1 d G . . . .
H34_6 H 0.5036 0.5462 0.4287 0.120 Uiso 1 1 calc R U . . .
C35_6 C 0.49377(8) 0.57113(6) 0.38686(9) 0.109(3) Uani 1 1 d G . . . .
C36_6 C 0.47845(8) 0.59415(7) 0.37394(8) 0.113(3) Uani 1 1 d G . . . .
H36_6 H 0.4787 0.6005 0.3517 0.136 Uiso 1 1 calc R U . . .
C37_6 C 0.46273(7) 0.60767(6) 0.39427(7) 0.106(2) Uani 1 1 d G . . . .
C38_6 C 0.5114(2) 0.5567(2) 0.3657(3) 0.122(3) Uani 1 1 d . . . . .
O39_6 O 0.51419(15) 0.53285(16) 0.37150(16) 0.131(2) Uani 1 1 d . . . . .
N40_6 N 0.52212(17) 0.56856(15) 0.3416(2) 0.125(2) Uani 1 1 d . . . . .
H40_6 H 0.5201 0.5851 0.3399 0.150 Uiso 1 1 calc R U . . .
C41_6 C 0.4445(2) 0.6322(2) 0.3785(3) 0.123(3) Uani 1 1 d . . . . .
O42_6 O 0.44545(17) 0.64036(13) 0.3487(2) 0.148(2) Uani 1 1 d . . . . .
N43_6 N 0.42885(18) 0.64478(14) 0.39728(19) 0.115(2) Uani 1 1 d . . . . .
H43_6 H 0.4287 0.6393 0.4181 0.138 Uiso 1 1 calc R U . . .
C44_6 C 0.4121(3) 0.66788(19) 0.3821(3) 0.134(3) Uani 1 1 d . . . . .
H44A_6 H 0.3944 0.6632 0.3619 0.160 Uiso 1 1 calc R U . . .
H44B_6 H 0.4258 0.6790 0.3734 0.160 Uiso 1 1 calc R U . . .
C45_6 C 0.40007(8) 0.68324(6) 0.41076(6) 0.123(3) Uani 1 1 d G . . . .
C46_6 C 0.36939(7) 0.68056(7) 0.41202(6) 0.116(3) Uani 1 1 d G . . . .
C47_6 C 0.35840(7) 0.69618(7) 0.43478(7) 0.122(3) Uani 1 1 d G . . . .
C48_6 C 0.37808(8) 0.71448(6) 0.45627(7) 0.127(3) Uani 1 1 d G . . . .
C49_6 C 0.40876(8) 0.71716(5) 0.45501(8) 0.130(3) Uani 1 1 d G . . . .
C50_6 C 0.41975(8) 0.70154(5) 0.43225(7) 0.132(3) Uani 1 1 d G . . . .
C51_6 C 0.45042(9) 0.70422(5) 0.43099(8) 0.138(3) Uani 1 1 d G . . . .
H51_6 H 0.4578 0.6938 0.4158 0.166 Uiso 1 1 calc R U . . .
C52_6 C 0.47010(9) 0.72252(5) 0.45248(10) 0.162(4) Uani 1 1 d G . . . .
H52_6 H 0.4906 0.7243 0.4516 0.194 Uiso 1 1 calc R U . . .
C53_6 C 0.45911(10) 0.73813(4) 0.47524(11) 0.164(4) Uani 1 1 d G . . . .
H53_6 H 0.4723 0.7504 0.4896 0.197 Uiso 1 1 calc R U . . .
C54_6 C 0.42844(9) 0.73545(4) 0.47650(10) 0.145(4) Uani 1 1 d G . . . .
H54_6 H 0.4211 0.7459 0.4917 0.175 Uiso 1 1 calc R U . . .
C55_6 C 0.3504(3) 0.6613(2) 0.3934(3) 0.140(4) Uani 1 1 d . . . . .
H55_6 H 0.3584 0.6509 0.3786 0.168 Uiso 1 1 calc R U . . .
C56_6 C 0.3203(3) 0.6560(2) 0.3948(3) 0.145(4) Uani 1 1 d . . . . .
H56_6 H 0.3080 0.6429 0.3815 0.174 Uiso 1 1 calc R U . . .
C57_6 C 0.3095(3) 0.6729(3) 0.4193(3) 0.130(3) Uani 1 1 d . . . . .
H57_6 H 0.2895 0.6707 0.4217 0.156 Uiso 1 1 calc R U . . .
C58_6 C 0.3279(3) 0.6912(2) 0.4377(3) 0.128(3) Uani 1 1 d . . . . .
H58_6 H 0.3206 0.7013 0.4533 0.153 Uiso 1 1 calc R U . . .
C59_6 C 0.3645(3) 0.7338(2) 0.4771(3) 0.136(3) Uani 1 1 d . . . . .
H59A_6 H 0.3761 0.7499 0.4794 0.163 Uiso 1 1 calc R U . . .
H59B_6 H 0.3428 0.7373 0.4639 0.163 Uiso 1 1 calc R U . . .
N60_6 N 0.36617(19) 0.72414(14) 0.5124(2) 0.125(2) Uani 1 1 d . . . . .
H60_6 H 0.3818 0.7146 0.5235 0.150 Uiso 1 1 calc R U . . .
C61_6 C 0.3445(3) 0.72943(18) 0.5284(3) 0.112(3) Uani 1 1 d . . . . .
O62_6 O 0.32017(18) 0.74107(13) 0.51312(17) 0.1225(19) Uani 1 1 d . . . . .
C1_7 C 0.56142(6) 0.47456(5) 0.39049(7) 0.103(2) Uani 1 1 d G . . . .
H1_7 H 0.5811 0.4823 0.3985 0.124 Uiso 1 1 calc R U . . .
C2_7 C 0.55510(7) 0.45701(5) 0.36221(8) 0.101(2) Uani 1 1 d G . . . .
C3_7 C 0.52576(7) 0.44537(6) 0.35021(9) 0.105(2) Uani 1 1 d G . . . .
H3_7 H 0.5215 0.4336 0.3313 0.126 Uiso 1 1 calc R U . . .
C4_7 C 0.50274(7) 0.45129(6) 0.36649(10) 0.107(2) Uani 1 1 d G . . . .
C5_7 C 0.50906(6) 0.46884(6) 0.39477(10) 0.107(3) Uani 1 1 d G . . . .
H5_7 H 0.4937 0.4728 0.4057 0.129 Uiso 1 1 calc R U . . .
C6_7 C 0.53840(6) 0.48047(6) 0.40677(9) 0.096(2) Uani 1 1 d G . . . .
C7_7 C 0.4706(3) 0.44021(18) 0.3559(4) 0.122(3) Uani 1 1 d . . . . .
O8_7 O 0.45597(15) 0.43803(13) 0.37872(19) 0.138(2) Uani 1 1 d . . . . .
N9_7 N 0.4592(2) 0.43041(16) 0.3219(3) 0.125(2) Uani 1 1 d . . . . .
H9_7 H 0.4702 0.4328 0.3073 0.150 Uiso 1 1 calc R U . . .
C10_7 C 0.5446(3) 0.49839(17) 0.4383(2) 0.101(2) Uani 1 1 d . . . . .
O11_7 O 0.52533(13) 0.50016(10) 0.45619(14) 0.1038(15) Uani 1 1 d . . . . .
N12_7 N 0.57020(19) 0.51305(15) 0.44630(19) 0.113(2) Uani 1 1 d . . . . .
H12_7 H 0.5840 0.5113 0.4350 0.136 Uiso 1 1 calc R U . . .
C13_7 C 0.5743(2) 0.5327(2) 0.4755(3) 0.132(3) Uani 1 1 d . . . . .
H13A_7 H 0.5720 0.5243 0.4968 0.158 Uiso 1 1 calc R U . . .
H13B_7 H 0.5580 0.5458 0.4680 0.158 Uiso 1 1 calc R U . . .
C14_7 C 0.60658(7) 0.54565(6) 0.48425(8) 0.131(3) Uani 1 1 d G . . . .
C15_7 C 0.63090(8) 0.53538(7) 0.51193(7) 0.118(3) Uani 1 1 d G . . . .
C16_7 C 0.65886(8) 0.54898(7) 0.52483(7) 0.128(3) Uani 1 1 d G . . . .
C17_7 C 0.66250(8) 0.57285(6) 0.51004(9) 0.136(3) Uani 1 1 d G . . . .
C18_7 C 0.63819(8) 0.58311(6) 0.48236(10) 0.137(4) Uani 1 1 d G . . . .
C19_7 C 0.61023(7) 0.56951(6) 0.46947(10) 0.130(3) Uani 1 1 d G . . . .
C20_7 C 0.58591(7) 0.57978(5) 0.44179(11) 0.160(4) Uani 1 1 d G . . . .
H20_7 H 0.5672 0.5707 0.4332 0.192 Uiso 1 1 calc R U . . .
C21_7 C 0.58955(8) 0.60364(5) 0.42700(13) 0.169(4) Uani 1 1 d G . . . .
H21_7 H 0.5733 0.6105 0.4085 0.203 Uiso 1 1 calc R U . . .
C22_7 C 0.61752(8) 0.61724(5) 0.43990(13) 0.198(6) Uani 1 1 d G . . . .
H22_7 H 0.6200 0.6332 0.4300 0.237 Uiso 1 1 calc R U . . .
C23_7 C 0.64183(8) 0.60698(5) 0.46758(11) 0.179(5) Uani 1 1 d G . . . .
H23_7 H 0.6605 0.6161 0.4762 0.215 Uiso 1 1 calc R U . . .
C24_7 C 0.6845(3) 0.5363(3) 0.5496(3) 0.143(4) Uani 1 1 d . . . . .
H24_7 H 0.7038 0.5447 0.5558 0.172 Uiso 1 1 calc R U . . .
C25_7 C 0.6829(3) 0.5129(3) 0.5648(3) 0.145(4) Uani 1 1 d . . . . .
H25_7 H 0.7000 0.5064 0.5826 0.174 Uiso 1 1 calc R U . . .
C26_7 C 0.6538(3) 0.4984(2) 0.5523(3) 0.131(3) Uani 1 1 d . . . . .
H26_7 H 0.6518 0.4821 0.5617 0.157 Uiso 1 1 calc R U . . .
C27_7 C 0.6298(3) 0.5091(2) 0.5270(3) 0.138(4) Uani 1 1 d . . . . .
H27_7 H 0.6115 0.4996 0.5184 0.166 Uiso 1 1 calc R U . . .
C28_7 C 0.6929(3) 0.5888(2) 0.5267(3) 0.147(4) Uani 1 1 d . . . . .
H28A_7 H 0.6878 0.6070 0.5259 0.177 Uiso 1 1 calc R U . . .
H28B_7 H 0.7019 0.5839 0.5517 0.177 Uiso 1 1 calc R U . . .
N29_7 N 0.7161(2) 0.58433(16) 0.5073(2) 0.136(3) Uani 1 1 d . . . . .
H29_7 H 0.7110 0.5749 0.4883 0.163 Uiso 1 1 calc R U . . .
C30_7 C 0.7438(3) 0.5941(2) 0.5178(4) 0.137(3) Uani 1 1 d . . . . .
O31_7 O 0.75138(17) 0.60786(15) 0.5457(3) 0.161(3) Uani 1 1 d . . . . .
C32_7 C 0.76209(7) 0.56952(6) 0.47412(10) 0.132(3) Uani 1 1 d G . . . .
H32_7 H 0.7447 0.5588 0.4706 0.158 Uiso 1 1 calc R U . . .
C33_7 C 0.76684(8) 0.58968(7) 0.49878(10) 0.143(4) Uani 1 1 d G . . . .
C34_7 C 0.79282(8) 0.60573(7) 0.50406(12) 0.161(4) Uani 1 1 d G . . . .
H34_7 H 0.7960 0.6192 0.5206 0.193 Uiso 1 1 calc R U . . .
C35_7 C 0.81406(8) 0.60163(8) 0.48469(12) 0.160(4) Uani 1 1 d G . . . .
C36_7 C 0.80932(7) 0.58147(8) 0.46002(12) 0.165(4) Uani 1 1 d G . . . .
H36_7 H 0.8235 0.5787 0.4471 0.198 Uiso 1 1 calc R U . . .
C37_7 C 0.78333(7) 0.56541(7) 0.45474(11) 0.141(3) Uani 1 1 d G . . . .
C38_7 C 0.8438(5) 0.6194(4) 0.4965(9) 0.295(15) Uani 1 1 d . . . . .
N39_7 N 0.8449(6) 0.6382(5) 0.5142(10) 0.52(3) Uani 1 1 d . . . . .
O40_7 O 0.8618(3) 0.6140(2) 0.4780(4) 0.255(5) Uani 1 1 d . . . . .
C41_7 C 0.7794(4) 0.5440(2) 0.4269(4) 0.143(4) Uani 1 1 d . . . . .
O42_7 O 0.8035(2) 0.53392(14) 0.4222(2) 0.160(3) Uani 1 1 d . . . . .
N43_7 N 0.7520(3) 0.53739(18) 0.4104(3) 0.148(3) Uani 1 1 d . . . . .
H43_7 H 0.7366 0.5438 0.4166 0.178 Uiso 1 1 calc R U . . .
C44_7 C 0.7454(3) 0.5182(2) 0.3798(3) 0.154(4) Uani 1 1 d . . . . .
H44A_7 H 0.7628 0.5061 0.3840 0.185 Uiso 1 1 calc R U . . .
H44B_7 H 0.7441 0.5274 0.3577 0.185 Uiso 1 1 calc R U . . .
C45_7 C 0.71513(7) 0.50298(7) 0.37499(9) 0.144(4) Uani 1 1 d G . . . .
C46_7 C 0.68926(8) 0.51078(7) 0.34718(8) 0.141(4) Uani 1 1 d G . . . .
C47_7 C 0.66274(8) 0.49516(7) 0.33670(7) 0.144(4) Uani 1 1 d G . . . .
C48_7 C 0.66209(8) 0.47173(6) 0.35403(8) 0.132(3) Uani 1 1 d G . . . .
C49_7 C 0.68796(8) 0.46392(6) 0.38184(9) 0.118(3) Uani 1 1 d G . . . .
C50_7 C 0.71447(7) 0.47955(6) 0.39232(9) 0.134(4) Uani 1 1 d G . . . .
C51_7 C 0.74034(7) 0.47174(6) 0.42013(11) 0.148(4) Uani 1 1 d G . . . .
H51_7 H 0.7581 0.4822 0.4271 0.177 Uiso 1 1 calc R U . . .
C52_7 C 0.73969(7) 0.44831(6) 0.43746(12) 0.137(3) Uani 1 1 d G . . . .
H52_7 H 0.7570 0.4431 0.4561 0.164 Uiso 1 1 calc R U . . .
C53_7 C 0.71317(8) 0.43269(5) 0.42698(12) 0.137(3) Uani 1 1 d G . . . .
H53_7 H 0.7127 0.4170 0.4386 0.165 Uiso 1 1 calc R U . . .
C54_7 C 0.68730(8) 0.44049(5) 0.39917(10) 0.137(3) Uani 1 1 d G . . . .
H54_7 H 0.6696 0.4300 0.3922 0.165 Uiso 1 1 calc R U . . .
C55_7 C 0.6862(4) 0.5358(3) 0.3298(4) 0.176(5) Uani 1 1 d . . . . .
H55_7 H 0.7033 0.5470 0.3360 0.211 Uiso 1 1 calc R U . . .
C56_7 C 0.6585(5) 0.5439(3) 0.3037(5) 0.187(6) Uani 1 1 d . . . . .
H56_7 H 0.6572 0.5604 0.2938 0.224 Uiso 1 1 calc R U . . .
C57_7 C 0.6330(4) 0.5267(4) 0.2929(4) 0.189(6) Uani 1 1 d . . . . .
H57_7 H 0.6154 0.5312 0.2742 0.227 Uiso 1 1 calc R U . . .
C58_7 C 0.6341(4) 0.5035(3) 0.3098(4) 0.171(5) Uani 1 1 d . . . . .
H58_7 H 0.6165 0.4928 0.3042 0.205 Uiso 1 1 calc R U . . .
C59_7 C 0.6325(2) 0.4528(2) 0.3393(3) 0.136(3) Uani 1 1 d . . . . .
H59A_7 H 0.6242 0.4546 0.3134 0.163 Uiso 1 1 calc R U . . .
H59B_7 H 0.6390 0.4350 0.3447 0.163 Uiso 1 1 calc R U . . .
N60_7 N 0.6079(2) 0.45971(15) 0.3565(2) 0.121(2) Uani 1 1 d . . . . .
H60_7 H 0.6118 0.4705 0.3741 0.145 Uiso 1 1 calc R U . . .
C61_7 C 0.5792(3) 0.4488(2) 0.3441(3) 0.113(3) Uani 1 1 d . . . . .
O62_7 O 0.57310(15) 0.43322(15) 0.3190(2) 0.136(2) Uani 1 1 d . . . . .
C1_8 C 0.75270(9) 0.42996(6) 0.35479(9) 0.134(3) Uani 1 1 d G . . . .
H1_8 H 0.7597 0.4173 0.3723 0.161 Uiso 1 1 calc R U . . .
C2_8 C 0.77144(10) 0.45131(6) 0.35391(10) 0.143(4) Uani 1 1 d G . . . .
C3_8 C 0.76096(12) 0.47019(6) 0.32768(11) 0.162(5) Uani 1 1 d G . . . .
H3_8 H 0.7735 0.4845 0.3271 0.194 Uiso 1 1 calc R U . . .
C4_8 C 0.73175(12) 0.46771(7) 0.30233(11) 0.148(4) Uani 1 1 d G . . . .
C5_8 C 0.71301(10) 0.44636(8) 0.30321(10) 0.131(3) Uani 1 1 d G . . . .
H5_8 H 0.6935 0.4447 0.2863 0.158 Uiso 1 1 calc R U . . .
C6_8 C 0.72349(9) 0.42748(7) 0.32944(9) 0.118(3) Uani 1 1 d G . . . .
C7_8 C 0.7207(4) 0.4867(3) 0.2744(5) 0.170(5) Uani 1 1 d . . . . .
O8_8 O 0.6927(4) 0.4893(2) 0.2586(4) 0.230(5) Uani 1 1 d . . . . .
N9_8 N 0.7387(4) 0.5029(3) 0.2662(3) 0.218(5) Uani 1 1 d . . . . .
H9_8 H 0.7577 0.5032 0.2802 0.261 Uiso 1 1 calc R U . . .
C10_8 C 0.8036(4) 0.4537(3) 0.3809(4) 0.148(4) Uani 1 1 d . . . . .
O11_8 O 0.81262(19) 0.47668(19) 0.3901(2) 0.169(3) Uani 1 1 d . . . . .
N12_8 N 0.8204(3) 0.4338(2) 0.3948(3) 0.145(3) Uani 1 1 d . . . . .
H12_8 H 0.8127 0.4186 0.3889 0.174 Uiso 1 1 calc R U . . .
C13_8 C 0.8517(3) 0.4359(3) 0.4200(4) 0.173(5) Uani 1 1 d . . . . .
H13A_8 H 0.8537 0.4526 0.4318 0.208 Uiso 1 1 calc R U . . .
H13B_8 H 0.8670 0.4353 0.4067 0.208 Uiso 1 1 calc R U . . .
C14_8 C 0.85952(8) 0.41471(6) 0.44849(11) 0.149(4) Uani 1 1 d G . . . .
C15_8 C 0.84940(9) 0.41818(6) 0.47869(10) 0.147(4) Uani 1 1 d G . . . .
C16_8 C 0.85752(8) 0.40027(7) 0.50654(9) 0.138(3) Uani 1 1 d G . . . .
C17_8 C 0.87576(7) 0.37890(7) 0.50418(9) 0.141(3) Uani 1 1 d G . . . .
C18_8 C 0.88588(6) 0.37543(8) 0.47398(10) 0.142(4) Uani 1 1 d G . . . .
C19_8 C 0.87776(7) 0.39334(7) 0.44614(11) 0.156(4) Uani 1 1 d G . . . .
C20_8 C 0.88788(6) 0.38988(8) 0.41593(12) 0.184(5) Uani 1 1 d G . . . .
H20_8 H 0.8824 0.4019 0.3973 0.221 Uiso 1 1 calc R U . . .
C21_8 C 0.90612(6) 0.36850(8) 0.41358(12) 0.224(9) Uani 1 1 d G . . . .
H21_8 H 0.9129 0.3662 0.3934 0.269 Uiso 1 1 calc R U . . .
C22_8 C 0.91424(5) 0.35060(9) 0.44142(12) 0.233(9) Uani 1 1 d G . . . .
H22_8 H 0.9264 0.3363 0.4398 0.279 Uiso 1 1 calc R U . . .
C23_8 C 0.90412(5) 0.35406(8) 0.47162(11) 0.182(5) Uani 1 1 d G . . . .
H23_8 H 0.9096 0.3421 0.4902 0.219 Uiso 1 1 calc R U . . .
C24_8 C 0.8295(2) 0.4405(2) 0.4831(4) 0.140(3) Uani 1 1 d . . . . .
H24_8 H 0.8235 0.4530 0.4652 0.168 Uiso 1 1 calc R U . . .
C25_8 C 0.8205(3) 0.4426(2) 0.5127(4) 0.146(4) Uani 1 1 d . . . . .
H25_8 H 0.8084 0.4568 0.5151 0.175 Uiso 1 1 calc R U . . .
C26_8 C 0.8284(3) 0.4244(3) 0.5400(4) 0.149(4) Uani 1 1 d . . . . .
H26_8 H 0.8214 0.4266 0.5601 0.178 Uiso 1 1 calc R U . . .
C27_8 C 0.8461(3) 0.4032(3) 0.5382(3) 0.146(3) Uani 1 1 d . . . . .
H27_8 H 0.8510 0.3910 0.5565 0.176 Uiso 1 1 calc R U . . .
C28_8 C 0.8874(3) 0.3604(2) 0.5353(4) 0.157(4) Uani 1 1 d . . . . .
H28A_8 H 0.9085 0.3549 0.5367 0.188 Uiso 1 1 calc R U . . .
H28B_8 H 0.8881 0.3692 0.5574 0.188 Uiso 1 1 calc R U . . .
N29_8 N 0.8669(2) 0.3372(2) 0.5315(3) 0.137(3) Uani 1 1 d . . . . .
H29_8 H 0.8494 0.3363 0.5147 0.164 Uiso 1 1 calc R U . . .
C30_8 C 0.8762(3) 0.3184(3) 0.5543(3) 0.136(3) Uani 1 1 d . . . . .
C32_8 C 0.82500(8) 0.29250(7) 0.52765(8) 0.123(3) Uani 1 1 d G . . . .
H32_8 H 0.8163 0.3063 0.5127 0.148 Uiso 1 1 calc R U . . .
C33_8 C 0.85507(9) 0.29452(8) 0.55133(8) 0.133(3) Uani 1 1 d G . . . .
C34_8 C 0.86805(10) 0.27385(8) 0.57360(9) 0.152(4) Uani 1 1 d G . . . .
H34_8 H 0.8882 0.2752 0.5894 0.182 Uiso 1 1 calc R U . . .
C35_8 C 0.85096(11) 0.25116(8) 0.57219(9) 0.145(4) Uani 1 1 d G . . . .
C36_8 C 0.82090(11) 0.24914(7) 0.54851(10) 0.128(3) Uani 1 1 d G . . . .
H36_8 H 0.8095 0.2340 0.5476 0.154 Uiso 1 1 calc R U . . .
C37_8 C 0.80792(9) 0.26981(7) 0.52624(9) 0.119(3) Uani 1 1 d G . . . .
C38_8 C 0.7749(3) 0.2667(2) 0.5031(3) 0.123(3) Uani 1 1 d . . . . .
O39_8 O 0.75429(16) 0.25528(13) 0.51187(18) 0.128(2) Uani 1 1 d . . . . .
N40_8 N 0.7692(2) 0.27666(14) 0.4694(3) 0.132(3) Uani 1 1 d . . . . .
H40_8 H 0.7842 0.2848 0.4642 0.159 Uiso 1 1 calc R U . . .
C41_8 C 0.7378(3) 0.27410(19) 0.4404(3) 0.125(3) Uani 1 1 d . . . . .
H41A_8 H 0.7387 0.2594 0.4252 0.151 Uiso 1 1 calc R U . . .
H41B_8 H 0.7215 0.2708 0.4516 0.151 Uiso 1 1 calc R U . . .
C42_8 C 0.72938(6) 0.29814(7) 0.41710(10) 0.124(3) Uani 1 1 d G . . . .
C43_8 C 0.71384(6) 0.31776(7) 0.42942(10) 0.118(3) Uani 1 1 d G . . . .
C44_8 C 0.70213(5) 0.33898(7) 0.40766(10) 0.126(3) Uani 1 1 d G . . . .
C45_8 C 0.70595(5) 0.34058(7) 0.37357(9) 0.123(3) Uani 1 1 d G . . . .
C46_8 C 0.72148(6) 0.32096(7) 0.36125(9) 0.126(3) Uani 1 1 d G . . . .
C47_8 C 0.73320(7) 0.29975(6) 0.38302(9) 0.126(3) Uani 1 1 d G . . . .
C48_8 C 0.74873(8) 0.28013(6) 0.37070(9) 0.137(3) Uani 1 1 d G . . . .
H48_8 H 0.7566 0.2659 0.3853 0.164 Uiso 1 1 calc R U . . .
C49_8 C 0.75255(9) 0.28173(6) 0.33661(9) 0.153(4) Uani 1 1 d G . . . .
H49_8 H 0.7629 0.2686 0.3284 0.184 Uiso 1 1 calc R U . . .
C50_8 C 0.74084(9) 0.30295(7) 0.31485(8) 0.150(4) Uani 1 1 d G . . . .
H50_8 H 0.7434 0.3040 0.2920 0.180 Uiso 1 1 calc R U . . .
C51_8 C 0.72530(7) 0.32257(7) 0.32717(8) 0.149(4) Uani 1 1 d G . . . .
H51_8 H 0.7175 0.3368 0.3126 0.178 Uiso 1 1 calc R U . . .
C52_8 C 0.6881(2) 0.3613(2) 0.4227(3) 0.136(3) Uani 1 1 d . . . . .
H52_8 H 0.6811 0.3760 0.4088 0.163 Uiso 1 1 calc R U . . .
C53_8 C 0.6859(3) 0.3598(2) 0.4561(4) 0.144(4) Uani 1 1 d . . . . .
H53_8 H 0.6761 0.3731 0.4647 0.172 Uiso 1 1 calc R U . . .
C54_8 C 0.6981(2) 0.3386(2) 0.4788(3) 0.132(3) Uani 1 1 d . . . . .
H54_8 H 0.6969 0.3382 0.5023 0.158 Uiso 1 1 calc R U . . .
C55_8 C 0.7119(2) 0.3183(2) 0.4653(3) 0.130(3) Uani 1 1 d . . . . .
H55_8 H 0.7202 0.3045 0.4804 0.156 Uiso 1 1 calc R U . . .
C56_8 C 0.6892(3) 0.3622(2) 0.3477(3) 0.142(4) Uani 1 1 d . . . . .
H56A_8 H 0.6823 0.3556 0.3233 0.171 Uiso 1 1 calc R U . . .
H56B_8 H 0.6710 0.3681 0.3542 0.171 Uiso 1 1 calc R U . . .
N57_8 N 0.71133(19) 0.38390(19) 0.3500(2) 0.127(2) Uani 1 1 d . . . . .
H57_8 H 0.7301 0.3834 0.3643 0.152 Uiso 1 1 calc R U . . .
C58_8 C 0.7006(3) 0.4051(3) 0.3282(4) 0.129(3) Uani 1 1 d . . . . .
O59_8 O 0.6740(2) 0.40604(13) 0.3080(2) 0.138(2) Uani 1 1 d . . . . .
C60_8 C 0.8667(5) 0.2280(3) 0.5959(6) 0.191(8) Uani 1 1 d . . . . .
O61_8 O 0.8505(3) 0.2106(2) 0.5946(4) 0.266(6) Uani 1 1 d . . . . .
N62_8 N 0.8949(4) 0.2262(4) 0.6123(5) 0.300(11) Uani 1 1 d . . . . .
C1_9 C 0.82246(8) 0.53846(8) 0.71466(9) 0.145(4) Uani 1 1 d G . . . .
H1_9 H 0.8288 0.5301 0.6968 0.174 Uiso 1 1 calc R U . . .
C2_9 C 0.80671(9) 0.56198(8) 0.70738(11) 0.145(4) Uani 1 1 d G . . . .
C3_9 C 0.79729(10) 0.57452(9) 0.73406(12) 0.163(4) Uani 1 1 d G . . . .
H3_9 H 0.7868 0.5903 0.7292 0.196 Uiso 1 1 calc R U . . .
C4_9 C 0.80362(10) 0.56352(10) 0.76801(12) 0.159(4) Uani 1 1 d G . . . .
C5_9 C 0.81936(10) 0.54000(10) 0.77529(10) 0.177(5) Uani 1 1 d G . . . .
H5_9 H 0.8236 0.5326 0.7980 0.212 Uiso 1 1 calc R U . . .
C6_9 C 0.82878(9) 0.52747(9) 0.74861(9) 0.154(4) Uani 1 1 d G . . . .
C7_9 C 0.7949(5) 0.5755(4) 0.7978(7) 0.215(8) Uani 1 1 d . . . . .
O8_9 O 0.7737(4) 0.5916(3) 0.7879(4) 0.280(7) Uani 1 1 d . . . . .
N9_9 N 0.8059(6) 0.5704(4) 0.8298(5) 0.313(12) Uani 1 1 d . . . . .
H9_9 H 0.8180 0.5571 0.8353 0.376 Uiso 1 1 calc R U . . .
C10_9 C 0.8443(3) 0.5027(3) 0.7583(4) 0.157(4) Uani 1 1 d . . . . .
O11_9 O 0.8365(2) 0.4871(2) 0.7787(3) 0.179(3) Uani 1 1 d . . . . .
N12_9 N 0.8649(3) 0.4960(2) 0.7423(3) 0.172(3) Uani 1 1 d . . . . .
H12_9 H 0.8683 0.5060 0.7262 0.207 Uiso 1 1 calc R U . . .
C13_9 C 0.8829(3) 0.4711(3) 0.7515(3) 0.180(5) Uani 1 1 d . . . . .
H13A_9 H 0.8702 0.4586 0.7595 0.216 Uiso 1 1 calc R U . . .
H13B_9 H 0.9016 0.4743 0.7713 0.216 Uiso 1 1 calc R U . . .
C14_9 C 0.89278(10) 0.45928(8) 0.71981(9) 0.160(4) Uani 1 1 d G . . . .
C15_9 C 0.87159(10) 0.44286(7) 0.69651(10) 0.150(4) Uani 1 1 d G . . . .
C16_9 C 0.87994(10) 0.43044(6) 0.66901(11) 0.144(3) Uani 1 1 d G . . . .
C17_9 C 0.90948(9) 0.43445(6) 0.66481(11) 0.161(4) Uani 1 1 d G . . . .
C18_9 C 0.93068(9) 0.45086(8) 0.68812(10) 0.180(5) Uani 1 1 d G . . . .
C19_9 C 0.92233(9) 0.46328(8) 0.71562(9) 0.169(4) Uani 1 1 d G . . . .
C20_9 C 0.94353(9) 0.47969(10) 0.73893(9) 0.201(5) Uani 1 1 d G . . . .
H20_9 H 0.9379 0.4880 0.7573 0.241 Uiso 1 1 calc R U . . .
C21_9 C 0.97308(8) 0.48369(11) 0.73473(10) 0.259(9) Uani 1 1 d G . . . .
H21_9 H 0.9873 0.4947 0.7503 0.311 Uiso 1 1 calc R U . . .
C22_9 C 0.98143(8) 0.47128(10) 0.70723(11) 0.264(10) Uani 1 1 d G . . . .
H22_9 H 1.0012 0.4740 0.7044 0.316 Uiso 1 1 calc R U . . .
C23_9 C 0.96023(8) 0.45486(9) 0.68393(11) 0.221(6) Uani 1 1 d G . . . .
H23_9 H 0.9658 0.4466 0.6655 0.265 Uiso 1 1 calc R U . . .
C24_9 C 0.8392(4) 0.4381(3) 0.6977(4) 0.154(4) Uani 1 1 d . . . . .
H24_9 H 0.8326 0.4466 0.7152 0.185 Uiso 1 1 calc R U . . .
C25_9 C 0.8196(3) 0.4229(3) 0.6758(4) 0.155(4) Uani 1 1 d . . . . .
H25_9 H 0.8001 0.4196 0.6790 0.186 Uiso 1 1 calc R U . . .
C26_9 C 0.8280(3) 0.4113(2) 0.6468(4) 0.164(4) Uani 1 1 d . . . . .
H26_9 H 0.8134 0.4013 0.6300 0.197 Uiso 1 1 calc R U . . .
C27_9 C 0.8578(3) 0.4147(2) 0.6434(3) 0.151(4) Uani 1 1 d . . . . .
H27_9 H 0.8633 0.4068 0.6247 0.181 Uiso 1 1 calc R U . . .
C28_9 C 0.9208(3) 0.4195(3) 0.6358(4) 0.171(4) Uani 1 1 d . . . . .
H28A_9 H 0.9429 0.4156 0.6456 0.206 Uiso 1 1 calc R U . . .
H28B_9 H 0.9096 0.4031 0.6307 0.206 Uiso 1 1 calc R U . . .
N29_9 N 0.9158(2) 0.43366(19) 0.6021(4) 0.161(3) Uani 1 1 d . . . . .
H29_9 H 0.9062 0.4483 0.5991 0.193 Uiso 1 1 calc R U . . .
C30_9 C 0.9263(3) 0.4238(3) 0.5758(4) 0.145(4) Uani 1 1 d . . . . .
O31_9 O 0.9404(2) 0.40291(18) 0.5813(2) 0.168(3) Uani 1 1 d . . . . .
C32_9 C 0.90286(7) 0.46140(7) 0.53362(10) 0.146(4) Uani 1 1 d G . . . .
H32_9 H 0.8926 0.4679 0.5494 0.175 Uiso 1 1 calc R U . . .
C33_9 C 0.89984(8) 0.47376(8) 0.50108(10) 0.139(4) Uani 1 1 d G . . . .
C34_9 C 0.91519(9) 0.46399(9) 0.47756(11) 0.137(3) Uani 1 1 d G . . . .
H34_9 H 0.9132 0.4723 0.4558 0.164 Uiso 1 1 calc R U . . .
C35_9 C 0.93357(9) 0.44185(9) 0.48658(12) 0.149(4) Uani 1 1 d G . . . .
C36_9 C 0.93659(9) 0.42950(8) 0.51912(13) 0.152(4) Uani 1 1 d G . . . .
H36_9 H 0.9489 0.4147 0.5252 0.182 Uiso 1 1 calc R U . . .
C37_9 C 0.92124(8) 0.43927(7) 0.54264(12) 0.137(3) Uani 1 1 d G . . . .
C38_9 C 0.9484(3) 0.4348(3) 0.4516(8) 0.226(13) Uani 1 1 d . . . . .
O39_9 O 0.9723(3) 0.4195(2) 0.4727(3) 0.236(5) Uani 1 1 d . . . . .
N40_9 N 0.9445(5) 0.4454(3) 0.4275(5) 0.229(9) Uani 1 1 d . . . . .
C41_9 C 0.8816(3) 0.4974(3) 0.4912(5) 0.145(4) Uani 1 1 d . . . . .
O42_9 O 0.8660(2) 0.50045(15) 0.4593(3) 0.150(3) Uani 1 1 d . . . . .
N43_9 N 0.8815(2) 0.5142(2) 0.5155(3) 0.148(3) Uani 1 1 d . . . . .
H43_9 H 0.8915 0.5108 0.5375 0.177 Uiso 1 1 calc R U . . .
C44_9 C 0.8645(3) 0.5394(2) 0.5067(3) 0.160(4) Uani 1 1 d . . . . .
H44A_9 H 0.8477 0.5376 0.4844 0.192 Uiso 1 1 calc R U . . .
H44B_9 H 0.8789 0.5525 0.5031 0.192 Uiso 1 1 calc R U . . .
C45_9 C 0.85060(9) 0.54835(6) 0.53649(9) 0.146(4) Uani 1 1 d G . . . .
C46_9 C 0.86534(10) 0.56773(6) 0.56025(11) 0.157(4) Uani 1 1 d G . . . .
C47_9 C 0.85162(10) 0.57701(5) 0.58557(11) 0.153(4) Uani 1 1 d G . . . .
C48_9 C 0.82315(9) 0.56691(6) 0.58713(10) 0.145(4) Uani 1 1 d G . . . .
C49_9 C 0.80841(8) 0.54754(7) 0.56338(9) 0.139(3) Uani 1 1 d G . . . .
C50_9 C 0.82213(8) 0.53826(7) 0.53806(9) 0.144(4) Uani 1 1 d G . . . .
C51_9 C 0.80739(7) 0.51888(8) 0.51431(8) 0.142(3) Uani 1 1 d G . . . .
H51_9 H 0.8166 0.5127 0.4974 0.170 Uiso 1 1 calc R U . . .
C52_9 C 0.77893(7) 0.50879(9) 0.51587(8) 0.147(3) Uani 1 1 d G . . . .
H52_9 H 0.7691 0.4958 0.5000 0.176 Uiso 1 1 calc R U . . .
C53_9 C 0.76521(6) 0.51807(9) 0.54119(9) 0.153(4) Uani 1 1 d G . . . .
H53_9 H 0.7462 0.5113 0.5422 0.184 Uiso 1 1 calc R U . . .
C54_9 C 0.77995(7) 0.53744(8) 0.56495(9) 0.146(4) Uani 1 1 d G . . . .
H54_9 H 0.7708 0.5437 0.5819 0.175 Uiso 1 1 calc R U . . .
C56_9 C 0.8972(4) 0.5765(3) 0.5602(5) 0.183(5) Uani 1 1 d . . . . .
C57_9 C 0.9123(4) 0.5934(4) 0.5858(6) 0.214(7) Uani 1 1 d . . . . .
H57_9 H 0.9323 0.5985 0.5859 0.257 Uiso 1 1 calc R U . . .
C58_9 C 0.9005(4) 0.6040(3) 0.6122(5) 0.207(6) Uani 1 1 d . . . . .
H58_9 H 0.9120 0.6153 0.6298 0.248 Uiso 1 1 calc R U . . .
C59_9 C 0.8695(4) 0.5963(3) 0.6102(4) 0.201(6) Uani 1 1 d . . . . .
H59_9 H 0.8599 0.6042 0.6257 0.241 Uiso 1 1 calc R U . . .
C60_9 C 0.8066(3) 0.5792(2) 0.6119(4) 0.169(4) Uani 1 1 d . . . . .
H60A_9 H 0.8134 0.5971 0.6161 0.203 Uiso 1 1 calc R U . . .
H60B_9 H 0.7842 0.5792 0.6000 0.203 Uiso 1 1 calc R U . . .
N61_9 N 0.8126(2) 0.56609(18) 0.6467(3) 0.146(3) Uani 1 1 d . . . . .
H61_9 H 0.8238 0.5523 0.6507 0.175 Uiso 1 1 calc R U . . .
C62_9 C 0.8007(3) 0.5752(3) 0.6725(4) 0.153(4) Uani 1 1 d . . . . .
O63_9 O 0.7828(2) 0.59446(17) 0.6652(2) 0.162(3) Uani 1 1 d . . . . .
Ca1_10 Ca 0.57253(6) 0.41216(5) 0.26579(6) 0.1556(8) Uani 1 1 d . . . . .
Ca2_10 Ca 0.5000 0.5000 0.5000 0.0935(6) Uani 1 2 d S . P . .
Ca3_10 Ca 0.44270(5) 0.66529(4) 0.29958(5) 0.1321(7) Uani 1 1 d . . . . .
Ca4_10 Ca 0.48811(7) 0.72048(6) 0.27000(8) 0.1942(11) Uani 1 1 d . . . . .
Ca5_10 Ca 0.69981(9) 0.64442(6) 0.62062(13) 0.2369(16) Uani 1 1 d . . . . .
Ca6_10 Ca 0.71480(5) 0.22641(4) 0.51467(6) 0.1326(7) Uani 1 1 d . . . . .
Ca7_10 Ca 0.84072(6) 0.51562(5) 0.39973(8) 0.1628(9) Uani 1 1 d . . . . .
Ca8_10 Ca 0.83960(6) 0.46274(6) 0.83053(7) 0.1742(10) Uani 1 1 d . . . . .
Ca9_10 Ca 0.98302(7) 0.37606(7) 0.61234(12) 0.2279(15) Uani 1 1 d . . . . .
Ca10_10 Ca 0.7407(2) 0.40764(16) 0.52424(19) 0.389(4) Uani 1 1 d . . . . .
C1_11 C 0.4301(3) 0.4164(3) 0.3086(3) 0.158(4) Uani 1 1 d . . . . .
C2_11 C 0.4010(3) 0.4319(3) 0.3099(4) 0.172(4) Uani 1 1 d . . . . .
H2A_11 H 0.3830 0.4205 0.3063 0.206 Uiso 1 1 calc R U . . .
H2B_11 H 0.4047 0.4402 0.3331 0.206 Uiso 1 1 calc R U . . .
O3_11 O 0.3950(2) 0.4517(2) 0.2807(3) 0.179(3) Uani 1 1 d . . . . .
C4_11 C 0.3741(3) 0.4695(3) 0.2909(5) 0.197(5) Uani 1 1 d . . . . .
H4A_11 H 0.3850 0.4787 0.3127 0.237 Uiso 1 1 calc R U . . .
H4B_11 H 0.3563 0.4604 0.2947 0.237 Uiso 1 1 calc R U . . .
C5_11 C 0.3634(4) 0.4884(3) 0.2588(4) 0.198(5) Uani 1 1 d . . . . .
H5A_11 H 0.3515 0.4789 0.2377 0.238 Uiso 1 1 calc R U . . .
H5B_11 H 0.3817 0.4956 0.2537 0.238 Uiso 1 1 calc R U . . .
C6_11 C 0.3423(4) 0.5115(4) 0.2665(6) 0.227(8) Uani 1 1 d D . . . .
O7_11 O 0.3299(3) 0.5269(3) 0.2418(4) 0.255(7) Uani 1 1 d D . . . .
O8_11 O 0.3384(3) 0.5118(2) 0.2982(4) 0.220(4) Uani 1 1 d . . . . .
C9_11 C 0.4292(3) 0.4073(3) 0.2707(4) 0.197(5) Uani 1 1 d . . . . .
H9A_11 H 0.4099 0.3980 0.2596 0.236 Uiso 1 1 calc R U . . .
H9B_11 H 0.4302 0.4221 0.2557 0.236 Uiso 1 1 calc R U . . .
O10_11 O 0.4553(2) 0.39098(19) 0.2742(3) 0.197(3) Uani 1 1 d . . . . .
C11_11 C 0.4568(4) 0.3803(3) 0.2421(5) 0.210(6) Uani 1 1 d . . . . .
H11A_11 H 0.4574 0.3937 0.2248 0.252 Uiso 1 1 calc R U . . .
H11B_11 H 0.4390 0.3690 0.2318 0.252 Uiso 1 1 calc R U . . .
C12_11 C 0.4886(5) 0.3645(4) 0.2536(6) 0.265(9) Uani 1 1 d . . . . .
H12A_11 H 0.4886 0.3522 0.2348 0.317 Uiso 1 1 calc R U . . .
H12B_11 H 0.4896 0.3547 0.2752 0.317 Uiso 1 1 calc R U . . .
C13_11 C 0.5207(5) 0.3830(4) 0.2615(6) 0.204(7) Uani 1 1 d . . . . .
O14_11 O 0.5167(3) 0.4051(3) 0.2474(3) 0.207(4) Uani 1 1 d . . . . .
O15_11 O 0.5440(3) 0.3754(3) 0.2813(3) 0.205(5) Uani 1 1 d . . . . .
C16_11 C 0.4301(4) 0.3922(3) 0.3332(4) 0.218(7) Uani 1 1 d . . . . .
H16A_11 H 0.4499 0.3829 0.3384 0.262 Uiso 1 1 calc R U . . .
H16B_11 H 0.4268 0.3975 0.3557 0.262 Uiso 1 1 calc R U . . .
O17_11 O 0.4052(4) 0.3764(3) 0.3133(4) 0.272(7) Uani 1 1 d . . . . .
C18_11 C 0.3887(6) 0.3663(5) 0.3344(7) 0.336(15) Uani 1 1 d . . . . .
H18A_11 H 0.3759 0.3791 0.3418 0.403 Uiso 1 1 calc R U . . .
H18B_11 H 0.4019 0.3572 0.3551 0.403 Uiso 1 1 calc R U . . .
C19_11 C 0.3694(10) 0.3479(8) 0.3048(11) 0.438(18) Uiso 1 1 d . . . . .
C1_12 C 0.3485(3) 0.7593(2) 0.7152(3) 0.126(3) Uani 1 1 d . . . . .
C2_12 C 0.3745(3) 0.7534(3) 0.7473(4) 0.150(4) Uani 1 1 d . . . . .
H2A_12 H 0.3941 0.7588 0.7436 0.180 Uiso 1 1 calc R U . . .
H2B_12 H 0.3718 0.7629 0.7677 0.180 Uiso 1 1 calc R U . . .
O3_12 O 0.3759(2) 0.72718(19) 0.7549(2) 0.156(2) Uani 1 1 d . . . . .
C4_12 C 0.3959(4) 0.7196(3) 0.7900(4) 0.180(5) Uani 1 1 d . . . . .
H4A_12 H 0.3871 0.7044 0.7980 0.216 Uiso 1 1 calc R U . . .
H4B_12 H 0.3963 0.7334 0.8070 0.216 Uiso 1 1 calc R U . . .
C5_12 C 0.4295(4) 0.7137(3) 0.7898(5) 0.218(7) Uani 1 1 d . . . . .
H5A_12 H 0.4288 0.7005 0.7719 0.262 Uiso 1 1 calc R U . . .
H5B_12 H 0.4410 0.7066 0.8130 0.262 Uiso 1 1 calc R U . . .
C6_12 C 0.4475(4) 0.7372(4) 0.7821(5) 0.207(7) Uani 1 1 d D . . . .
O7_12 O 0.4550(2) 0.7547(2) 0.8062(3) 0.203(4) Uani 1 1 d D . . . .
O8_12 O 0.4600(3) 0.7392(2) 0.7569(3) 0.215(4) Uani 1 1 d . . . . .
C9_12 C 0.3489(3) 0.7892(2) 0.7074(3) 0.144(4) Uani 1 1 d . . . . .
H9A_12 H 0.3302 0.7940 0.6884 0.173 Uiso 1 1 calc R U . . .
H9B_12 H 0.3494 0.7990 0.7288 0.173 Uiso 1 1 calc R U . . .
O10_12 O 0.37544(18) 0.79450(15) 0.69701(18) 0.145(2) Uani 1 1 d . . . . .
C11_12 C 0.3842(3) 0.8212(3) 0.6971(3) 0.159(4) Uani 1 1 d . . . . .
H11A_12 H 0.3847 0.8289 0.7200 0.191 Uiso 1 1 calc R U . . .
H11B_12 H 0.3686 0.8303 0.6784 0.191 Uiso 1 1 calc R U . . .
C12_12 C 0.4152(4) 0.8243(3) 0.6914(4) 0.165(4) Uani 1 1 d . . . . .
H12A_12 H 0.4219 0.8422 0.6948 0.198 Uiso 1 1 calc R U . . .
H12B_12 H 0.4142 0.8192 0.6671 0.198 Uiso 1 1 calc R U . . .
C13_12 C 0.4378(4) 0.8076(3) 0.7175(5) 0.160(5) Uani 1 1 d . . . . .
O14_12 O 0.44328(16) 0.80969(14) 0.7508(2) 0.147(2) Uani 1 1 d . . . . .
O15_12 O 0.4548(2) 0.7896(2) 0.7073(2) 0.202(4) Uani 1 1 d . . . . .
C16_12 C 0.3164(2) 0.75114(19) 0.7182(2) 0.128(3) Uani 1 1 d . . . . .
H16A_12 H 0.2999 0.7575 0.6977 0.153 Uiso 1 1 calc R U . . .
H16B_12 H 0.3150 0.7324 0.7186 0.153 Uiso 1 1 calc R U . . .
O17_12 O 0.31288(17) 0.76187(12) 0.75075(17) 0.140(2) Uani 1 1 d . . . . .
C18_12 C 0.2882(3) 0.7491(2) 0.7619(3) 0.143(4) Uani 1 1 d . . . . .
H18A_12 H 0.2704 0.7460 0.7410 0.171 Uiso 1 1 calc R U . . .
H18B_12 H 0.2814 0.7604 0.7781 0.171 Uiso 1 1 calc R U . . .
C19_12 C 0.2994(3) 0.7236(3) 0.7806(4) 0.171(4) Uani 1 1 d . . . . .
H19A_12 H 0.3171 0.7269 0.8016 0.205 Uiso 1 1 calc R U . . .
H19B_12 H 0.3066 0.7126 0.7645 0.205 Uiso 1 1 calc R U . . .
C20_12 C 0.2742(6) 0.7094(4) 0.7923(6) 0.231(9) Uani 1 1 d . . . . .
O21_12 O 0.2833(4) 0.6860(4) 0.8021(7) 0.387(13) Uani 1 1 d . . . . .
O22_12 O 0.2476(3) 0.7172(2) 0.7854(4) 0.208(5) Uani 1 1 d . . . . .
C1_13 C 0.5373(3) 0.5554(3) 0.3175(3) 0.142(3) Uani 1 1 d . . . . .
C2_13 C 0.5409(3) 0.5769(2) 0.2913(3) 0.167(5) Uani 1 1 d . . . . .
H2A_13 H 0.5524 0.5915 0.3046 0.201 Uiso 1 1 calc R U . . .
H2B_13 H 0.5523 0.5704 0.2754 0.201 Uiso 1 1 calc R U . . .
O3_13 O 0.5106(2) 0.58465(17) 0.2715(2) 0.163(3) Uani 1 1 d . . . . .
C4_13 C 0.5113(4) 0.6051(3) 0.2479(4) 0.189(6) Uani 1 1 d . . . . .
H4A_13 H 0.5197 0.5990 0.2291 0.227 Uiso 1 1 calc R U . . .
H4B_13 H 0.5247 0.6189 0.2609 0.227 Uiso 1 1 calc R U . . .
C5_13 C 0.4784(4) 0.6150(3) 0.2319(3) 0.186(5) Uani 1 1 d . . . . .
H5A_13 H 0.4651 0.6005 0.2211 0.223 Uiso 1 1 calc R U . . .
H5B_13 H 0.4784 0.6271 0.2128 0.223 Uiso 1 1 calc R U . . .
C6_13 C 0.4638(5) 0.6286(3) 0.2585(3) 0.160(5) Uani 1 1 d D . . . .
O7_13 O 0.4839(2) 0.64194(19) 0.2828(3) 0.162(3) Uani 1 1 d D . . . .
O8_13 O 0.4356(2) 0.62710(16) 0.2565(2) 0.157(3) Uani 1 1 d . . . . .
C9_13 C 0.5157(3) 0.5338(3) 0.2975(3) 0.166(4) Uani 1 1 d . . . . .
H9A_13 H 0.5169 0.5191 0.3133 0.199 Uiso 1 1 calc R U . . .
H9B_13 H 0.4942 0.5398 0.2899 0.199 Uiso 1 1 calc R U . . .
O10_13 O 0.5252(2) 0.5260(2) 0.2661(2) 0.205(4) Uani 1 1 d . . . . .
C11_13 C 0.5267(8) 0.4993(5) 0.2607(8) 0.376(6) Uani 1 1 d . . . . .
H11A_13 H 0.5059 0.4918 0.2530 0.451 Uiso 1 1 calc R U . . .
H11B_13 H 0.5389 0.4907 0.2824 0.451 Uiso 1 1 calc R U . . .
C12_13 C 0.5433(8) 0.4971(5) 0.2303(8) 0.376(6) Uani 1 1 d . . . . .
H12A_13 H 0.5322 0.5076 0.2099 0.451 Uiso 1 1 calc R U . . .
H12B_13 H 0.5646 0.5035 0.2392 0.451 Uiso 1 1 calc R U . . .
C13_13 C 0.5437(9) 0.4705(7) 0.2193(10) 0.376(6) Uani 1 1 d . . . . .
O14_13 O 0.5555(6) 0.4524(4) 0.2383(6) 0.376(6) Uani 1 1 d . . . . .
O15_13 O 0.5533(5) 0.4590(3) 0.1923(5) 0.376(6) Uani 1 1 d . . . . .
C16_13 C 0.5673(4) 0.5426(3) 0.3357(3) 0.153(4) Uani 1 1 d . . . . .
H16A_13 H 0.5645 0.5315 0.3546 0.183 Uiso 1 1 calc R U . . .
H16B_13 H 0.5735 0.5318 0.3186 0.183 Uiso 1 1 calc R U . . .
O17_13 O 0.5916(3) 0.56097(17) 0.3509(3) 0.163(3) Uani 1 1 d . . . . .
C18_13 C 0.6189(4) 0.5485(2) 0.3774(4) 0.166(4) Uani 1 1 d . . . . .
H18A_13 H 0.6257 0.5334 0.3667 0.199 Uiso 1 1 calc R U . . .
H18B_13 H 0.6130 0.5428 0.3983 0.199 Uiso 1 1 calc R U . . .
C19_13 C 0.6449(3) 0.5682(3) 0.3881(5) 0.169(5) Uani 1 1 d . . . . .
C20_13 C 0.6713(6) 0.5561(4) 0.4168(6) 0.191(7) Uani 1 1 d . . . . .
O21_13 O 0.6975(3) 0.5675(2) 0.4262(4) 0.233(5) Uani 1 1 d . . . . .
O22_13 O 0.6693(2) 0.5335(2) 0.4304(3) 0.204(4) Uani 1 1 d . . . . .
C1_14 C 0.5539(7) 0.6591(8) 0.4940(10) 0.360(4) Uiso 1 1 d D . . . .
C2_14 C 0.5471(4) 0.6529(3) 0.4562(4) 0.217(6) Uiso 1 1 d . . . . .
H2A_14 H 0.5327 0.6385 0.4497 0.261 Uiso 1 1 calc R U . . .
H2B_14 H 0.5662 0.6486 0.4503 0.261 Uiso 1 1 calc R U . . .
O3_14 O 0.5323(2) 0.6777(2) 0.4367(3) 0.218(4) Uiso 1 1 d . . . . .
C4_14 C 0.5247(4) 0.6730(3) 0.3968(4) 0.204(5) Uiso 1 1 d . . . . .
H4A_14 H 0.5056 0.6629 0.3876 0.245 Uiso 1 1 calc R U . . .
H4B_14 H 0.5418 0.6646 0.3906 0.245 Uiso 1 1 calc R U . . .
C5_14 C 0.5201(3) 0.7022(3) 0.3835(4) 0.190(5) Uiso 1 1 d . . . . .
H5A_14 H 0.5058 0.7111 0.3940 0.228 Uiso 1 1 calc R U . . .
H5B_14 H 0.5401 0.7112 0.3902 0.228 Uiso 1 1 calc R U . . .
C6_14 C 0.5064(3) 0.7011(3) 0.3421(4) 0.171(4) Uiso 1 1 d D . . . .
O7_14 O 0.4872(2) 0.69073(16) 0.3238(2) 0.164(2) Uiso 1 1 d D . . . .
O8_14 O 0.5222(3) 0.7203(2) 0.3288(3) 0.228(4) Uiso 1 1 d . . . . .
C9_14 C 0.5168(6) 0.6587(6) 0.4870(7) 0.360(4) Uiso 1 1 d D . . . .
H9A_14 H 0.5053 0.6686 0.4661 0.432 Uiso 1 1 calc R U . . .
H9B_14 H 0.5081 0.6415 0.4866 0.432 Uiso 1 1 calc R U . . .
O10_14 O 0.5207(4) 0.6715(4) 0.5186(6) 0.360(4) Uiso 1 1 d D . . . .
C11_14 C 0.4613(6) 0.6816(6) 0.5338(8) 0.360(4) Uiso 1 1 d D . . . .
H11A_14 H 0.4556 0.6932 0.5133 0.432 Uiso 1 1 calc R U . . .
H11B_14 H 0.4669 0.6933 0.5541 0.432 Uiso 1 1 calc R U . . .
C12_14 C 0.4944(6) 0.6771(6) 0.5329(7) 0.360(4) Uiso 1 1 d D . . . .
H12A_14 H 0.5031 0.6930 0.5451 0.432 Uiso 1 1 calc R U . . .
H12B_14 H 0.4997 0.6643 0.5519 0.432 Uiso 1 1 calc R U . . .
C13_14 C 0.4248(6) 0.6763(5) 0.5347(8) 0.360(4) Uiso 1 1 d D . . . .
O14_14 O 0.4285(5) 0.7004(4) 0.5527(5) 0.360(4) Uiso 1 1 d D . . . .
O15_14 O 0.4043(5) 0.6568(4) 0.5307(5) 0.360(4) Uiso 1 1 d D . . . .
C16_14 C 0.5688(6) 0.6814(5) 0.5028(6) 0.289(9) Uiso 1 1 d . . . . .
H16A_14 H 0.5576 0.6952 0.4874 0.347 Uiso 1 1 calc R U . . .
H16B_14 H 0.5706 0.6858 0.5275 0.347 Uiso 1 1 calc R U . . .
O17_14 O 0.5987(4) 0.6779(3) 0.4983(4) 0.278(5) Uiso 1 1 d . . . . .
C18_14 C 0.6252(9) 0.6957(7) 0.5149(10) 0.44(2) Uiso 1 1 d . . . . .
H18A_14 H 0.6259 0.6992 0.5396 0.526 Uiso 1 1 calc R U . . .
H18B_14 H 0.6218 0.7121 0.5020 0.526 Uiso 1 1 calc R U . . .
C19_14 C 0.6576(8) 0.6835(6) 0.5137(9) 0.395(16) Uiso 1 1 d . . . . .
H19A_14 H 0.6734 0.6962 0.5130 0.474 Uiso 1 1 calc R U . . .
H19B_14 H 0.6554 0.6706 0.4949 0.474 Uiso 1 1 calc R U . . .
C20_14 C 0.6627(8) 0.6700(6) 0.5569(10) 0.347(14) Uiso 1 1 d . . . . .
O21_14 O 0.6583(5) 0.6724(4) 0.5842(6) 0.365(10) Uiso 1 1 d . . . . .
O22_14 O 0.6924(4) 0.6542(3) 0.5547(4) 0.285(6) Uiso 1 1 d . . . . .
C1_15 C 0.8000(7) 0.5852(5) 0.8600(8) 0.294(10) Uiso 1 1 d . . . . .
C2_15 C 0.8269(10) 0.5711(8) 0.8898(11) 0.46(2) Uiso 1 1 d D . . . .
H2A_15 H 0.8454 0.5732 0.8817 0.553 Uiso 1 1 calc R U . . .
H2B_15 H 0.8303 0.5821 0.9107 0.553 Uiso 1 1 calc R U . . .
O3_15 O 0.8301(8) 0.5436(7) 0.9051(10) 0.552(19) Uiso 1 1 d D . . . .
C6_15 C 0.7652(10) 0.5769(8) 0.8650(11) 0.44(2) Uiso 1 1 d D . . . .
H6A_15 H 0.7506 0.5784 0.8411 0.530 Uiso 1 1 calc R U . . .
H6B_15 H 0.7670 0.5584 0.8701 0.530 Uiso 1 1 calc R U . . .
O7_15 O 0.7500(10) 0.5859(8) 0.8862(11) 0.62(3) Uiso 1 1 d D . . . .
C10_15 C 0.8065(6) 0.6146(5) 0.8624(7) 0.311(11) Uiso 1 1 d . . . . .
H10A_15 H 0.7908 0.6229 0.8428 0.373 Uiso 1 1 calc R U . . .
H10B_15 H 0.8034 0.6209 0.8846 0.373 Uiso 1 1 calc R U . . .
O11_15 O 0.8351(6) 0.6228(4) 0.8613(6) 0.378(9) Uiso 1 1 d . . . . .
C1_17 C 0.7847(4) 0.3729(4) 0.9299(5) 0.226(6) Uiso 1 1 d . . . . .
C2_17 C 0.8019(5) 0.3527(4) 0.9185(5) 0.263(8) Uiso 1 1 d . . . . .
H2A_17 H 0.8149 0.3600 0.9049 0.315 Uiso 1 1 calc R U . . .
H2B_17 H 0.7874 0.3405 0.9032 0.315 Uiso 1 1 calc R U . . .
O3_17 O 0.8235(3) 0.3381(3) 0.9534(4) 0.268(5) Uiso 1 1 d . . . . .
C4_17 C 0.8468(8) 0.3179(7) 0.9466(9) 0.421(18) Uiso 1 1 d D . . . .
H4A_17 H 0.8682 0.3241 0.9516 0.505 Uiso 1 1 calc R U . . .
H4B_17 H 0.8396 0.3093 0.9236 0.505 Uiso 1 1 calc R U . . .
C5_17 C 0.8398(7) 0.3027(7) 0.9788(9) 0.445(19) Uiso 1 1 d D . . . .
H5A_17 H 0.8541 0.3102 1.0002 0.534 Uiso 1 1 calc R U . . .
H5B_17 H 0.8476 0.2854 0.9772 0.534 Uiso 1 1 calc R U . . .
C6_17 C 0.8080(6) 0.2982(5) 0.9892(6) 0.304(10) Uiso 1 1 d D . . . .
O7_17 O 0.8034(4) 0.3120(3) 1.0145(4) 0.296(6) Uiso 1 1 d D . . . .
O8_17 O 0.7884(4) 0.2853(3) 0.9617(5) 0.307(6) Uiso 1 1 d D . . . .
C9_17 C 0.7599(4) 0.3577(3) 0.9466(4) 0.208(5) Uiso 1 1 d . . . . .
H9A_17 H 0.7467 0.3457 0.9295 0.250 Uiso 1 1 calc R U . . .
H9B_17 H 0.7704 0.3487 0.9687 0.250 Uiso 1 1 calc R U . . .
O10_17 O 0.7434(4) 0.3787(3) 0.9525(4) 0.290(6) Uiso 1 1 d D . . . .
C11_17 C 0.7169(9) 0.3681(9) 0.9649(13) 0.53(3) Uiso 1 1 d D . . . .
H11A_17 H 0.7264 0.3520 0.9755 0.631 Uiso 1 1 calc R U . . .
H11B_17 H 0.7027 0.3629 0.9419 0.631 Uiso 1 1 calc R U . . .
C12_17 C 0.6933(19) 0.3721(19) 0.986(2) 0.88(7) Uiso 1 1 d D . . . .
C13_17 C 0.8036(5) 0.3921(4) 0.9519(6) 0.263(8) Uiso 1 1 d . . . . .
H13A_17 H 0.7906 0.4069 0.9536 0.316 Uiso 1 1 calc R U . . .
H13B_17 H 0.8126 0.3853 0.9759 0.316 Uiso 1 1 calc R U . . .
O14_17 O 0.8275(4) 0.4003(3) 0.9385(5) 0.310(6) Uiso 1 1 d D . . . .
C15_17 C 0.8510(9) 0.4217(7) 0.9553(11) 0.48(2) Uiso 1 1 d D . . . .
C1_18 C 0.7317(5) 0.5228(4) 0.2340(6) 0.256(8) Uiso 1 1 d . . . . .
C2_18 C 0.7112(7) 0.5433(6) 0.2448(8) 0.366(14) Uiso 1 1 d D . . . .
H2A_18 H 0.7235 0.5508 0.2674 0.439 Uiso 1 1 calc R U . . .
H2B_18 H 0.6936 0.5344 0.2494 0.439 Uiso 1 1 calc R U . . .
O3_18 O 0.6981(7) 0.5656(6) 0.2185(8) 0.490(15) Uiso 1 1 d D . . . .
C6_18 C 0.7157(5) 0.5101(4) 0.1990(6) 0.292(10) Uiso 1 1 d D . . . .
H6A_18 H 0.6962 0.5030 0.2009 0.350 Uiso 1 1 calc R U . . .
H6B_18 H 0.7102 0.5237 0.1810 0.350 Uiso 1 1 calc R U . . .
O7_18 O 0.7303(5) 0.4910(4) 0.1854(6) 0.374(9) Uiso 1 1 d D . . . .
C10_18 C 0.7646(5) 0.5331(4) 0.2352(6) 0.272(9) Uiso 1 1 d . . . . .
H10A_18 H 0.7767 0.5183 0.2314 0.326 Uiso 1 1 calc R U . . .
H10B_18 H 0.7618 0.5444 0.2146 0.326 Uiso 1 1 calc R U . . .
O12_18 O 0.7827(7) 0.5461(5) 0.2644(7) 0.396(10) Uiso 1 1 d . . . . .
C13_18 C 0.8127(14) 0.5612(11) 0.2812(13) 0.57(3) Uiso 1 1 d D . . . .
H13A_18 H 0.8170 0.5656 0.2589 0.688 Uiso 1 1 calc R U . . .
H13B_18 H 0.8260 0.5463 0.2899 0.688 Uiso 1 1 calc R U . . .
C14_18 C 0.835(2) 0.5819(13) 0.305(3) 1.01(11) Uiso 1 1 d D . . . .
H14A_18 H 0.8296 0.5813 0.3276 1.213 Uiso 1 1 calc R U . . .
H14B_18 H 0.8555 0.5743 0.3102 1.213 Uiso 1 1 calc R U . . .
C16_18 C 0.8406(14) 0.6113(12) 0.3002(15) 0.59(3) Uiso 1 1 d D . . . .
C1_20 C 0.5933(4) 0.1845(3) 0.5806(4) 0.182(4) Uiso 1 1 d . . . . .
C2_20 C 0.6100(5) 0.1612(4) 0.5703(5) 0.258(8) Uiso 1 1 d . . . . .
H2A_20 H 0.6285 0.1565 0.5897 0.310 Uiso 1 1 calc R U . . .
H2B_20 H 0.5961 0.1464 0.5641 0.310 Uiso 1 1 calc R U . . .
O3_20 O 0.6187(3) 0.1712(3) 0.5381(3) 0.250(5) Uiso 1 1 d . . . . .
C4_20 C 0.6405(7) 0.1534(6) 0.5340(8) 0.372(14) Uiso 1 1 d . . . . .
H4A_20 H 0.6316 0.1361 0.5316 0.446 Uiso 1 1 calc R U . . .
H4B_20 H 0.6589 0.1537 0.5550 0.446 Uiso 1 1 calc R U . . .
O7_20 O 0.6861(3) 0.1900(2) 0.5350(4) 0.251(5) Uiso 1 1 d . . . . .
O8_20 O 0.6640(3) 0.2018(3) 0.4801(5) 0.283(6) Uiso 1 1 d . . . . .
C9_20 C 0.5662(4) 0.1974(3) 0.5533(4) 0.215(6) Uiso 1 1 d . . . . .
H9A_20 H 0.5735 0.2053 0.5347 0.258 Uiso 1 1 calc R U . . .
H9B_20 H 0.5574 0.2108 0.5649 0.258 Uiso 1 1 calc R U . . .
O10_20 O 0.5414(4) 0.1772(3) 0.5371(4) 0.270(5) Uiso 1 1 d . . . . .
C11_20 C 0.5123(10) 0.1842(8) 0.5115(11) 0.48(2) Uiso 1 1 d D . . . .
H11A_20 H 0.5153 0.1869 0.4881 0.574 Uiso 1 1 calc R U . . .
H11B_20 H 0.5044 0.2001 0.5188 0.574 Uiso 1 1 calc R U . . .
C12_20 C 0.4878(10) 0.1615(8) 0.5093(12) 0.48(2) Uiso 1 1 d D . . . .
C13_20 C 0.5802(5) 0.1740(4) 0.6123(5) 0.258(8) Uiso 1 1 d . . . . .
H13A_20 H 0.5638 0.1613 0.6029 0.310 Uiso 1 1 calc R U . . .
H13B_20 H 0.5715 0.1881 0.6226 0.310 Uiso 1 1 calc R U . . .
O14_20 O 0.6091(5) 0.1609(4) 0.6424(6) 0.388(10) Uiso 1 1 d . . . . .
C21_20 C 0.6496(5) 0.1600(4) 0.5019(6) 0.279(9) Uiso 1 1 d . . . . .
H21A_20 H 0.6309 0.1610 0.4814 0.335 Uiso 1 1 calc R U . . .
H21B_20 H 0.6628 0.1464 0.4971 0.335 Uiso 1 1 calc R U . . .
C22_20 C 0.6706(4) 0.1907(3) 0.5069(6) 0.200(6) Uiso 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
O1 Ca9_10 2.509(18) . ?
O1A Ca5_10 2.43(2) . ?
O3 Ca3_10 2.416(6) . ?
O4 Ca3_10 2.350(6) . ?
O6 O24 1.81(11) . ?
O6 Ca6_10 2.403(10) . ?
O10 Ca1_10 2.341(7) . ?
O11 C30_8 1.271(12) . ?
O12 O28 1.27(3) . ?
O12 Ca7_10 2.51(2) . ?
O14 Ca10_10 2.864(11) . ?
O15 O56 1.76(2) . ?
O15 Ca8_10 2.64(2) . ?
O16 Ca1_10 2.417(10) . ?
O17 Ca5_10 2.292(9) . ?
O21 O38 1.21(4) . ?
O21 Ca7_10 2.382(12) . ?
O23 Ca4_10 2.453(10) . ?
O24 Ca6_10 1.98(10) . ?
O28 Ca7_10 2.47(2) . ?
O31 Ca10_10 2.705(12) . ?
O32 Ca9_10 2.331(9) . ?
O35 Ca6_10 2.370(10) . ?
O37 O92 1.60(3) . ?
O37 Ca8_10 2.43(2) . ?
O38 Ca7_10 2.58(4) . ?
O46 Ca5_10 2.393(13) . ?
O48 Ca9_10 2.470(15) . ?
O54 Ca7_10 2.298(11) . ?
O55 Ca4_10 2.362(16) . ?
O56 Ca8_10 2.369(15) . ?
O60 Ca10_10 2.80(2) . ?
O61 Ca9_10 2.459(15) . ?
O64 Ca9_10 2.418(18) . ?
O75 Ca1_10 2.461(17) . ?
O76 Ca9_10 2.36(2) . ?
O83 Ca5_10 2.35(2) . ?
O87 Ca8_10 2.411(17) . ?
O92 Ca8_10 2.64(3) . ?
O95 Ca7_10 2.97(5) . ?
O1_1 C2_1 1.402(12) . ?
O1_1 C6_1 1.467(13) . ?
C2_1 O8_1 1.428(12) . ?
C2_1 C3_1 1.506(14) . ?
C3_1 O9_1 1.384(11) . ?
C3_1 C4_1 1.518(14) . ?
C4_1 O10_1 1.499(11) . ?
C4_1 C5_1 1.524(14) . ?
C5_1 C6_1 1.414(15) . ?
C5_1 O11_1 1.446(12) . ?
C6_1 C7_1 1.642(15) . ?
C7_1 O12_1 1.56(3) . ?
O1_2 C2_2 1.420(15) . ?
O1_2 C6_2 1.486(16) . ?
C2_2 O9_2 1.374(14) . ?
C2_2 C3_2 1.456(17) . ?
C3_2 O10_2 1.423(13) . ?
C3_2 C4_2 1.528(16) . ?
C4_2 O11_2 1.441(13) . ?
C4_2 C5_2 1.558(16) . ?
C5_2 O12_2 1.447(16) . ?
C5_2 C6_2 1.464(18) . ?
C6_2 C7_2 1.65(3) . ?
C7_2 O8_2 1.48(2) . ?
O1_3 C6_3 1.474(14) . ?
O1_3 C2_3 1.479(14) . ?
C2_3 C3_3 1.468(15) . ?
C2_3 C7_3 1.650(19) . ?
C3_3 O9_3 1.402(13) . ?
C3_3 C4_3 1.499(14) . ?
C4_3 O10_3 1.436(11) . ?
C4_3 C5_3 1.553(15) . ?
C5_3 O11_3 1.450(11) . ?
C5_3 C6_3 1.496(16) . ?
C6_3 O12_3 1.352(13) . ?
C7_3 O8_3 1.484(19) . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C2_4 C3_4 1.3900 . ?
C2_4 C10_4 1.478(11) . ?
C3_4 C4_4 1.3900 . ?
C4_4 C5_4 1.3900 . ?
C4_4 C7_4 1.562(14) . ?
C5_4 C6_4 1.3900 . ?
C6_4 C61_4 1.537(12) . ?
C7_4 O8_4 1.205(14) . ?
C7_4 N9_4 1.232(13) . ?
N9_4 C1_14 1.47(4) . ?
C10_4 O11_4 1.251(11) . ?
C10_4 N12_4 1.297(11) . ?
O11_4 Ca2_10 2.332(8) . ?
N12_4 C13_4 1.509(11) . ?
C13_4 C14_4 1.523(11) . ?
C14_4 C15_4 1.3900 . ?
C14_4 C19_4 1.3900 . ?
C15_4 C16_4 1.3900 . ?
C15_4 C27_4 1.508(11) . ?
C16_4 C17_4 1.3900 . ?
C16_4 C24_4 1.461(13) . ?
C17_4 C18_4 1.3900 . ?
C17_4 C28_4 1.565(10) . ?
C18_4 C19_4 1.3900 . ?
C18_4 C23_4 1.3900 . ?
C19_4 C20_4 1.3900 . ?
C20_4 C21_4 1.3900 . ?
C21_4 C22_4 1.3900 . ?
C22_4 C23_4 1.3900 . ?
C24_4 C25_4 1.356(14) . ?
C25_4 C26_4 1.452(15) . ?
C26_4 C27_4 1.285(12) . ?
C28_4 N29_4 1.528(13) . ?
N29_4 C30_4 1.372(14) . ?
C30_4 O31_4 1.222(15) . ?
C30_4 C37_4 1.484(13) . ?
C32_4 C33_4 1.3900 . ?
C32_4 C37_4 1.3900 . ?
C33_4 C34_4 1.3900 . ?
C33_4 C41_4 1.531(16) . ?
C34_4 C35_4 1.3900 . ?
C35_4 C36_4 1.3900 . ?
C35_4 C38_4 1.531(16) . ?
C36_4 C37_4 1.3900 . ?
C38_4 N40_4 1.253(18) . ?
C38_4 O39_4 1.303(19) . ?
N40_4 C1_17 1.58(2) . ?
C41_4 O42_4 1.191(13) . ?
C41_4 N43_4 1.353(14) . ?
O42_4 Ca8_10 2.348(10) . ?
N43_4 C44_4 1.477(14) . ?
C44_4 C45_4 1.588(13) . ?
C45_4 C46_4 1.3900 . ?
C45_4 C50_4 1.3900 . ?
C46_4 C47_4 1.3900 . ?
C46_4 C55_4 1.437(13) . ?
C47_4 C48_4 1.3900 . ?
C47_4 C58_4 1.464(12) . ?
C48_4 C49_4 1.3900 . ?
C48_4 C59_4 1.534(13) . ?
C49_4 C50_4 1.3900 . ?
C49_4 C54_4 1.3900 . ?
C50_4 C51_4 1.3900 . ?
C51_4 C52_4 1.3900 . ?
C52_4 C53_4 1.3900 . ?
C53_4 C54_4 1.3900 . ?
C55_4 C56_4 1.342(14) . ?
C56_4 C57_4 1.380(15) . ?
C57_4 C58_4 1.422(14) . ?
C59_4 N60_4 1.448(13) . ?
N60_4 C61_4 1.263(12) . ?
C61_4 O62_4 1.261(12) . ?
O62_4 Ca5_10 2.359(9) . ?
C1_5 C2_5 1.3900 . ?
C1_5 C6_5 1.3900 . ?
C2_5 C3_5 1.3900 . ?
C2_5 C62_5 1.463(11) . ?
C3_5 C4_5 1.3900 . ?
C4_5 C5_5 1.3900 . ?
C4_5 C7_5 1.543(14) . ?
C5_5 C6_5 1.3900 . ?
C6_5 C10_5 1.546(12) . ?
C7_5 O8_5 1.229(15) . ?
C7_5 N9_5 1.337(15) . ?
N9_5 C1_20 1.448(16) . ?
C10_5 O11_5 1.260(13) . ?
C10_5 N12_5 1.298(14) . ?
O11_5 Ca6_10 2.340(9) . ?
N12_5 C13_5 1.441(12) . ?
C13_5 C14_5 1.551(11) . ?
C14_5 C15_5 1.3900 . ?
C14_5 C19_5 1.3900 . ?
C15_5 C16_5 1.3900 . ?
C15_5 C28_5 1.455(14) . ?
C16_5 C17_5 1.3900 . ?
C16_5 C25_5 1.453(14) . ?
C17_5 C18_5 1.3900 . ?
C17_5 C29_5 1.552(12) . ?
C18_5 C19_5 1.3900 . ?
C18_5 C23_5 1.3900 . ?
C19_5 C20_5 1.3900 . ?
C20_5 C21_5 1.3900 . ?
C21_5 C22_5 1.3900 . ?
C22_5 C23_5 1.3900 . ?
C24_5 C49_5 1.489(11) . ?
C24_5 N61_5 1.495(12) . ?
C25_5 C26_5 1.337(14) . ?
C26_5 C27_5 1.401(15) . ?
C27_5 C28_5 1.381(13) . ?
C29_5 N30_5 1.451(13) . ?
N30_5 C31_5 1.350(14) . ?
C31_5 O32_5 1.201(13) . ?
C31_5 C38_5 1.513(15) . ?
C33_5 C34_5 1.3900 . ?
C33_5 C38_5 1.3900 . ?
C34_5 C35_5 1.3900 . ?
C34_5 C42_5 1.537(15) . ?
C35_5 C36_5 1.3900 . ?
C36_5 C37_5 1.3900 . ?
C36_5 C39_5 1.65(2) . ?
C37_5 C38_5 1.3900 . ?
C39_5 N41_5 1.25(3) . ?
C39_5 O40_5 1.37(3) . ?
C42_5 N44_5 1.252(15) . ?
C42_5 O43_5 1.288(14) . ?
O43_5 Ca8_10 2.337(11) . ?
N44_5 C45_5 1.481(13) . ?
C45_5 C46_5 1.577(13) . ?
C46_5 C47_5 1.3900 . ?
C46_5 C51_5 1.3900 . ?
C47_5 C48_5 1.3900 . ?
C47_5 C59_5 1.511(14) . ?
C48_5 C49_5 1.3900 . ?
C48_5 C56_5 1.446(12) . ?
C49_5 C50_5 1.3900 . ?
C50_5 C51_5 1.3900 . ?
C50_5 C55_5 1.3900 . ?
C51_5 C52_5 1.3900 . ?
C52_5 C53_5 1.3900 . ?
C53_5 C54_5 1.3900 . ?
C54_5 C55_5 1.3900 . ?
C56_5 C57_5 1.385(13) . ?
C57_5 C58_5 1.437(15) . ?
C58_5 C59_5 1.318(13) . ?
N61_5 C62_5 1.347(11) . ?
C62_5 O63_5 1.238(11) . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C2_6 C3_6 1.3900 . ?
C2_6 C61_6 1.498(11) . ?
C3_6 C4_6 1.3900 . ?
C4_6 C5_6 1.3900 . ?
C4_6 C7_6 1.514(10) . ?
C5_6 C6_6 1.3900 . ?
C6_6 C10_6 1.522(10) . ?
C7_6 O8_6 1.216(12) . ?
C7_6 N9_6 1.338(13) . ?
N9_6 C1_12 1.486(11) . ?
C10_6 O11_6 1.231(9) . ?
C10_6 N12_6 1.278(10) . ?
N12_6 C13_6 1.528(11) . ?
C13_6 C14_6 1.545(8) . ?
C14_6 C15_6 1.3900 . ?
C14_6 C19_6 1.3900 . ?
C15_6 C16_6 1.3900 . ?
C15_6 C24_6 1.469(14) . ?
C16_6 C27_6 1.367(15) . ?
C16_6 C17_6 1.3900 . ?
C17_6 C18_6 1.3900 . ?
C17_6 C28_6 1.548(9) . ?
C18_6 C19_6 1.3900 . ?
C18_6 C23_6 1.3900 . ?
C19_6 C20_6 1.3900 . ?
C20_6 C21_6 1.3900 . ?
C21_6 C22_6 1.3900 . ?
C22_6 C23_6 1.3900 . ?
C24_6 C25_6 1.348(15) . ?
C25_6 C26_6 1.483(16) . ?
C26_6 C27_6 1.371(17) . ?
C28_6 N29_6 1.498(11) . ?
N29_6 C30_6 1.301(11) . ?
C30_6 O31_6 1.240(10) . ?
C30_6 C33_6 1.499(9) . ?
O31_6 Ca2_10 2.266(7) . ?
C32_6 C33_6 1.3900 . ?
C32_6 C37_6 1.3900 . ?
C33_6 C34_6 1.3900 . ?
C34_6 C35_6 1.3900 . ?
C35_6 C36_6 1.3900 . ?
C35_6 C38_6 1.493(10) . ?
C36_6 C37_6 1.3900 . ?
C37_6 C41_6 1.534(11) . ?
C38_6 O39_6 1.250(10) . ?
C38_6 N40_6 1.325(11) . ?
N40_6 C1_13 1.476(12) . ?
C41_6 O42_6 1.247(10) . ?
C41_6 N43_6 1.319(11) . ?
O42_6 Ca3_10 2.281(7) . ?
N43_6 C44_6 1.438(10) . ?
C44_6 C45_6 1.587(9) . ?
C45_6 C46_6 1.3900 . ?
C45_6 C50_6 1.3900 . ?
C46_6 C55_6 1.370(14) . ?
C46_6 C47_6 1.3900 . ?
C47_6 C48_6 1.3900 . ?
C47_6 C58_6 1.421(13) . ?
C48_6 C49_6 1.3900 . ?
C48_6 C59_6 1.519(10) . ?
C49_6 C50_6 1.3900 . ?
C49_6 C54_6 1.3900 . ?
C50_6 C51_6 1.3900 . ?
C51_6 C52_6 1.3900 . ?
C52_6 C53_6 1.3900 . ?
C53_6 C54_6 1.3900 . ?
C55_6 C56_6 1.388(15) . ?
C56_6 C57_6 1.476(14) . ?
C57_6 C58_6 1.318(13) . ?
C59_6 N60_6 1.446(11) . ?
N60_6 C61_6 1.320(11) . ?
C61_6 O62_6 1.230(10) . ?
O62_6 Ca6_10 2.331(8) 3_666 ?
C1_7 C2_7 1.3900 . ?
C1_7 C6_7 1.3900 . ?
C2_7 C3_7 1.3900 . ?
C2_7 C61_7 1.510(10) . ?
C3_7 C4_7 1.3900 . ?
C4_7 C5_7 1.3900 . ?
C4_7 C7_7 1.484(11) . ?
C5_7 C6_7 1.3900 . ?
C6_7 C10_7 1.496(10) . ?
C7_7 O8_7 1.253(11) . ?
C7_7 N9_7 1.371(12) . ?
N9_7 C1_11 1.445(14) . ?
C10_7 O11_7 1.261(10) . ?
C10_7 N12_7 1.327(10) . ?
O11_7 Ca2_10 2.307(5) . ?
N12_7 C13_7 1.493(11) . ?
C13_7 C14_7 1.533(10) . ?
C14_7 C15_7 1.3900 . ?
C14_7 C19_7 1.3900 . ?
C15_7 C16_7 1.3900 . ?
C15_7 C27_7 1.484(14) . ?
C16_7 C17_7 1.3900 . ?
C16_7 C24_7 1.422(15) . ?
C17_7 C18_7 1.3900 . ?
C17_7 C28_7 1.555(11) . ?
C18_7 C19_7 1.3900 . ?
C18_7 C23_7 1.3900 . ?
C19_7 C20_7 1.3900 . ?
C20_7 C21_7 1.3900 . ?
C21_7 C22_7 1.3900 . ?
C22_7 C23_7 1.3900 . ?
C24_7 C25_7 1.354(14) . ?
C25_7 C26_7 1.456(15) . ?
C26_7 C27_7 1.342(14) . ?
C28_7 N29_7 1.465(11) . ?
N29_7 C30_7 1.284(13) . ?
C30_7 O31_7 1.258(11) . ?
C30_7 C33_7 1.452(13) . ?
C32_7 C33_7 1.3900 . ?
C32_7 C37_7 1.3900 . ?
C33_7 C34_7 1.3900 . ?
C34_7 C35_7 1.3900 . ?
C35_7 C36_7 1.3900 . ?
C35_7 C38_7 1.57(3) . ?
C36_7 C37_7 1.3900 . ?
C37_7 C41_7 1.522(14) . ?
C38_7 N39_7 1.18(3) . ?
C38_7 O40_7 1.260(19) . ?
C41_7 N43_7 1.250(13) . ?
C41_7 O42_7 1.254(14) . ?
O42_7 Ca7_10 2.296(9) . ?
N43_7 C44_7 1.513(14) . ?
C44_7 C45_7 1.524(12) . ?
C45_7 C46_7 1.3900 . ?
C45_7 C50_7 1.3900 . ?
C46_7 C47_7 1.3900 . ?
C46_7 C55_7 1.446(18) . ?
C47_7 C48_7 1.3900 . ?
C47_7 C58_7 1.457(18) . ?
C48_7 C49_7 1.3900 . ?
C48_7 C59_7 1.605(11) . ?
C49_7 C50_7 1.3900 . ?
C49_7 C54_7 1.3900 . ?
C50_7 C51_7 1.3900 . ?
C51_7 C52_7 1.3900 . ?
C52_7 C53_7 1.3900 . ?
C53_7 C54_7 1.3900 . ?
C55_7 C56_7 1.413(19) . ?
C56_7 C57_7 1.41(2) . ?
C57_7 C58_7 1.362(19) . ?
C59_7 N60_7 1.489(10) . ?
N60_7 C61_7 1.350(11) . ?
C61_7 O62_7 1.233(11) . ?
O62_7 Ca1_10 2.335(8) . ?
C1_8 C2_8 1.3900 . ?
C1_8 C6_8 1.3900 . ?
C2_8 C3_8 1.3900 . ?
C2_8 C10_8 1.514(16) . ?
C3_8 C4_8 1.3900 . ?
C4_8 C5_8 1.3900 . ?
C4_8 C7_8 1.438(17) . ?
C5_8 C6_8 1.3900 . ?
C6_8 C58_8 1.532(13) . ?
C7_8 O8_8 1.230(16) . ?
C7_8 N9_8 1.266(16) . ?
N9_8 C1_18 1.58(2) . ?
C10_8 O11_8 1.271(13) . ?
C10_8 N12_8 1.294(15) . ?
O11_8 Ca7_10 2.341(10) . ?
N12_8 C13_8 1.456(15) . ?
C13_8 C14_8 1.524(16) . ?
C14_8 C19_8 1.3900 . ?
C14_8 C15_8 1.3900 . ?
C15_8 C16_8 1.3900 . ?
C15_8 C24_8 1.496(13) . ?
C16_8 C17_8 1.3900 . ?
C16_8 C27_8 1.472(12) . ?
C17_8 C18_8 1.3900 . ?
C17_8 C28_8 1.510(13) . ?
C18_8 C19_8 1.3900 . ?
C18_8 C23_8 1.3900 . ?
C19_8 C20_8 1.3900 . ?
C20_8 C21_8 1.3900 . ?
C21_8 C22_8 1.3900 . ?
C22_8 C23_8 1.3900 . ?
C24_8 C25_8 1.333(14) . ?
C25_8 C26_8 1.388(15) . ?
C26_8 C27_8 1.363(14) . ?
C28_8 N29_8 1.482(13) . ?
N29_8 C30_8 1.300(12) . ?
C30_8 C33_8 1.535(14) . ?
C32_8 C33_8 1.3900 . ?
C32_8 C37_8 1.3900 . ?
C33_8 C34_8 1.3900 . ?
C34_8 C35_8 1.3900 . ?
C35_8 C36_8 1.3900 . ?
C35_8 C60_8 1.546(17) . ?
C36_8 C37_8 1.3900 . ?
C37_8 C38_8 1.493(13) . ?
C38_8 O39_8 1.223(13) . ?
C38_8 N40_8 1.361(12) . ?
O39_8 Ca6_10 2.335(8) . ?
N40_8 C41_8 1.526(12) . ?
C41_8 C42_8 1.518(11) . ?
C42_8 C43_8 1.3900 . ?
C42_8 C47_8 1.3900 . ?
C43_8 C44_8 1.3900 . ?
C43_8 C55_8 1.428(12) . ?
C44_8 C45_8 1.3900 . ?
C44_8 C52_8 1.510(12) . ?
C45_8 C46_8 1.3900 . ?
C45_8 C56_8 1.541(12) . ?
C46_8 C51_8 1.3900 . ?
C46_8 C47_8 1.3900 . ?
C47_8 C48_8 1.3900 . ?
C48_8 C49_8 1.3900 . ?
C49_8 C50_8 1.3900 . ?
C50_8 C51_8 1.3900 . ?
C52_8 C53_8 1.338(13) . ?
C53_8 C54_8 1.412(14) . ?
C54_8 C55_8 1.395(13) . ?
C56_8 N57_8 1.478(11) . ?
N57_8 C58_8 1.385(13) . ?
C58_8 O59_8 1.213(12) . ?
C60_8 O61_8 1.146(16) . ?
C60_8 N62_8 1.23(2) . ?
C1_9 C2_9 1.3900 . ?
C1_9 C6_9 1.3900 . ?
C2_9 C3_9 1.3900 . ?
C2_9 C62_9 1.472(16) . ?
C3_9 C4_9 1.3900 . ?
C4_9 C5_9 1.3900 . ?
C4_9 C7_9 1.47(2) . ?
C5_9 C6_9 1.3900 . ?
C6_9 C10_9 1.452(17) . ?
C7_9 N9_9 1.22(2) . ?
C7_9 O8_9 1.24(2) . ?
N9_9 C1_15 1.49(3) . ?
C10_9 O11_9 1.250(14) . ?
C10_9 N12_9 1.301(15) . ?
O11_9 Ca8_10 2.348(13) . ?
N12_9 C13_9 1.499(15) . ?
C13_9 C14_9 1.552(14) . ?
C14_9 C15_9 1.3900 . ?
C14_9 C19_9 1.3900 . ?
C15_9 C16_9 1.3900 . ?
C15_9 C24_9 1.478(15) . ?
C16_9 C17_9 1.3900 . ?
C16_9 C27_9 1.434(15) . ?
C17_9 C18_9 1.3900 . ?
C17_9 C28_9 1.571(13) . ?
C18_9 C19_9 1.3900 . ?
C18_9 C23_9 1.3900 . ?
C19_9 C20_9 1.3900 . ?
C20_9 C21_9 1.3900 . ?
C21_9 C22_9 1.3900 . ?
C22_9 C23_9 1.3900 . ?
C24_9 C25_9 1.291(15) . ?
C25_9 C26_9 1.424(16) . ?
C26_9 C27_9 1.382(15) . ?
C28_9 N29_9 1.462(15) . ?
N29_9 C30_9 1.348(14) . ?
C30_9 O31_9 1.233(14) . ?
C30_9 C37_9 1.478(15) . ?
O31_9 Ca9_10 2.376(11) . ?
C32_9 C33_9 1.3900 . ?
C32_9 C37_9 1.3900 . ?
C33_9 C34_9 1.3900 . ?
C33_9 C41_9 1.455(17) . ?
C34_9 C35_9 1.3900 . ?
C35_9 C36_9 1.3900 . ?
C35_9 C38_9 1.72(3) . ?
C36_9 C37_9 1.3900 . ?
C38_9 N40_9 1.06(3) . ?
C38_9 O39_9 1.39(2) . ?
C41_9 O42_9 1.242(14) . ?
C41_9 N43_9 1.285(15) . ?
O42_9 Ca7_10 2.393(12) . ?
N43_9 C44_9 1.495(14) . ?
C44_9 C45_9 1.540(12) . ?
C45_9 C46_9 1.3900 . ?
C45_9 C50_9 1.3900 . ?
C46_9 C47_9 1.3900 . ?
C46_9 C56_9 1.491(15) . ?
C47_9 C48_9 1.3900 . ?
C47_9 C59_9 1.448(17) . ?
C48_9 C49_9 1.3900 . ?
C48_9 C60_9 1.515(13) . ?
C49_9 C50_9 1.3900 . ?
C49_9 C54_9 1.3900 . ?
C50_9 C51_9 1.3900 . ?
C51_9 C52_9 1.3900 . ?
C52_9 C53_9 1.3900 . ?
C53_9 C54_9 1.3900 . ?
C56_9 C57_9 1.35(2) . ?
C57_9 C58_9 1.40(2) . ?
C58_9 C59_9 1.418(18) . ?
C60_9 N61_9 1.468(14) . ?
N61_9 C62_9 1.349(14) . ?
C62_9 O63_9 1.257(14) . ?
Ca1_10 O14_13 2.359(19) . ?
Ca1_10 O14_11 2.408(12) . ?
Ca1_10 O15_11 2.459(13) . ?
Ca1_10 C13_11 2.72(2) . ?
Ca2_10 O31_6 2.266(7) 3_666 ?
Ca2_10 O11_7 2.307(5) 3_666 ?
Ca2_10 O11_4 2.332(8) 3_666 ?
Ca3_10 O14_12 2.306(7) 4_575 ?
Ca3_10 O7_14 2.336(9) . ?
Ca3_10 O7_13 2.441(7) . ?
Ca3_10 O8_13 2.548(9) . ?
Ca3_10 C6_13 2.814(14) . ?
Ca3_10 Ca4_10 3.863(3) . ?
Ca4_10 O8_14 2.349(11) . ?
Ca4_10 O8_12 2.404(12) 4_575 ?
Ca4_10 O14_12 2.471(8) 4_575 ?
Ca4_10 O15_12 2.512(10) 4_575 ?
Ca4_10 O7_14 2.609(8) . ?
Ca4_10 O7_12 2.653(11) 4_575 ?
Ca4_10 C6_14 2.866(14) . ?
Ca4_10 C13_12 2.94(2) 4_575 ?
Ca4_10 C6_12 2.96(3) 4_575 ?
Ca5_10 O21_14 2.45(2) . ?
Ca5_10 O22_14 2.540(15) . ?
Ca5_10 C20_14 2.87(4) . ?
Ca6_10 O62_6 2.330(8) 3_666 ?
Ca6_10 O7_20 2.529(13) . ?
Ca6_10 O8_20 2.602(15) . ?
Ca6_10 C22_20 2.652(17) . ?
C1_11 C9_11 1.538(16) . ?
C1_11 C2_11 1.539(16) . ?
C1_11 C16_11 1.577(17) . ?
C2_11 O3_11 1.495(14) . ?
O3_11 C4_11 1.444(15) . ?
C4_11 C5_11 1.547(18) . ?
C5_11 C6_11 1.60(2) . ?
C6_11 O7_11 1.248(16) . ?
C6_11 O8_11 1.295(19) . ?
C9_11 O10_11 1.411(14) . ?
O10_11 C11_11 1.387(15) . ?
C11_11 C12_11 1.58(2) . ?
C12_11 C13_11 1.67(3) . ?
C13_11 O15_11 1.17(2) . ?
C13_11 O14_11 1.25(2) . ?
C16_11 O17_11 1.412(16) . ?
O17_11 C18_11 1.36(3) . ?
C18_11 C19_11 1.55(4) . ?
C1_12 C2_12 1.469(14) . ?
C1_12 C16_12 1.527(13) . ?
C1_12 C9_12 1.575(14) . ?
C2_12 O3_12 1.382(13) . ?
O3_12 C4_12 1.451(15) . ?
C4_12 C5_12 1.534(19) . ?
C5_12 C6_12 1.54(2) . ?
C6_12 O8_12 1.269(19) . ?
C6_12 O7_12 1.275(13) . ?
C6_12 Ca4_10 2.96(3) 4_576 ?
O7_12 Ca4_10 2.653(11) 4_576 ?
O8_12 Ca4_10 2.404(12) 4_576 ?
C9_12 O10_12 1.384(10) . ?
O10_12 C11_12 1.434(13) . ?
C11_12 C12_12 1.473(15) . ?
C12_12 C13_12 1.478(17) . ?
C13_12 O14_12 1.251(16) . ?
C13_12 O15_12 1.333(14) . ?
C13_12 Ca4_10 2.94(2) 4_576 ?
O14_12 Ca3_10 2.306(7) 4_576 ?
O14_12 Ca4_10 2.471(8) 4_576 ?
O15_12 Ca4_10 2.512(10) 4_576 ?
C16_12 O17_12 1.436(9) . ?
O17_12 C18_12 1.454(11) . ?
C18_12 C19_12 1.513(16) . ?
C19_12 C20_12 1.52(2) . ?
C20_12 O22_12 1.20(2) . ?
C20_12 O21_12 1.29(2) . ?
C1_13 C16_13 1.473(15) . ?
C1_13 C9_13 1.531(15) . ?
C1_13 C2_13 1.548(14) . ?
C2_13 O3_13 1.405(13) . ?
O3_13 C4_13 1.407(13) . ?
C4_13 C5_13 1.505(16) . ?
C5_13 C6_13 1.547(18) . ?
C6_13 O8_13 1.238(17) . ?
C6_13 O7_13 1.292(13) . ?
C9_13 O10_13 1.464(12) . ?
O10_13 C11_13 1.40(2) . ?
C11_13 C12_13 1.57(3) . ?
C12_13 C13_13 1.44(3) . ?
C13_13 O14_13 1.21(3) . ?
C13_13 O15_13 1.38(3) . ?
O14_13 O15_13 1.80(2) . ?
C16_13 O17_13 1.430(13) . ?
O17_13 C18_13 1.493(13) . ?
C18_13 C19_13 1.509(16) . ?
C19_13 C20_13 1.50(2) . ?
C20_13 O21_13 1.263(18) . ?
C20_13 O22_13 1.294(16) . ?
C1_14 C16_14 1.32(3) . ?
C1_14 C2_14 1.45(3) . ?
C1_14 C9_14 1.595(18) . ?
C1_14 O10_14 2.08(4) . ?
C2_14 O3_14 1.534(16) . ?
C2_14 C9_14 2.08(3) . ?
O3_14 C4_14 1.509(15) . ?
C4_14 C5_14 1.589(17) . ?
C5_14 C6_14 1.548(17) . ?
C6_14 O7_14 1.080(11) . ?
C6_14 O8_14 1.401(14) . ?
C9_14 O10_14 1.363(16) . ?
O10_14 C12_14 1.467(16) . ?
C11_14 C12_14 1.504(14) . ?
C11_14 C13_14 1.661(18) . ?
C13_14 O15_14 1.343(17) . ?
C13_14 O14_14 1.411(17) . ?
C16_14 O17_14 1.41(2) . ?
O17_14 C18_14 1.49(4) . ?
C18_14 C19_14 1.59(4) . ?
C19_14 C20_14 1.77(4) . ?
C20_14 O21_14 1.15(4) . ?
C20_14 O22_14 1.58(3) . ?
C1_15 C10_15 1.54(3) . ?
C1_15 C2_15 1.58(4) . ?
C1_15 C6_15 1.68(4) . ?
C2_15 O3_15 1.529(19) . ?
C6_15 O7_15 1.30(2) . ?
C10_15 O11_15 1.36(3) . ?
C1_17 C13_17 1.42(2) . ?
C1_17 C2_17 1.44(2) . ?
C1_17 C9_17 1.64(2) . ?
C2_17 O3_17 1.61(2) . ?
O3_17 C4_17 1.55(3) . ?
C4_17 C5_17 1.588(19) . ?
C5_17 C6_17 1.601(18) . ?
C6_17 O7_17 1.281(13) . ?
C6_17 O8_17 1.345(16) . ?
C9_17 O10_17 1.366(18) . ?
O10_17 C11_17 1.50(2) . ?
C11_17 C12_17 1.53(2) . ?
C13_17 O14_17 1.39(2) . ?
O14_17 C15_17 1.53(2) . ?
C1_18 C6_18 1.49(2) . ?
C1_18 C10_18 1.55(2) . ?
C1_18 C2_18 1.53(3) . ?
C2_18 O3_18 1.540(18) . ?
C6_18 O7_18 1.370(16) . ?
C10_18 O12_18 1.36(3) . ?
O12_18 C13_18 1.52(5) . ?
C13_18 C14_18 1.56(2) . ?
C14_18 C16_18 1.56(2) . ?
C1_20 C9_20 1.509(18) . ?
C1_20 C2_20 1.53(2) . ?
C1_20 C13_20 1.61(2) . ?
C2_20 O3_20 1.510(19) . ?
O3_20 C4_20 1.38(3) . ?
C4_20 C21_20 1.46(3) . ?
O7_20 C22_20 1.111(18) . ?
O8_20 C22_20 1.149(19) . ?
C9_20 O10_20 1.516(17) . ?
O10_20 C11_20 1.43(4) . ?
C11_20 C12_20 1.59(2) . ?
C13_20 O14_20 1.61(2) . ?
C21_20 C22_20 1.82(2) . ?

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
O24 O6 Ca6_10 54(3) . . ?
O28 O12 Ca7_10 73.6(16) . . ?
O56 O15 Ca8_10 61.4(8) . . ?
O38 O21 Ca7_10 85(2) . . ?
O6 O24 Ca6_10 79(4) . . ?
O12 O28 Ca7_10 76.9(17) . . ?
O92 O37 Ca8_10 79.0(14) . . ?
O21 O38 Ca7_10 67(2) . . ?
O15 O56 Ca8_10 77.9(9) . . ?
O37 O92 Ca8_10 64.5(13) . . ?
C2_1 O1_1 C6_1 110.7(9) . . ?
O1_1 C2_1 O8_1 107.5(10) . . ?
O1_1 C2_1 C3_1 113.1(10) . . ?
O8_1 C2_1 C3_1 109.2(10) . . ?
O9_1 C3_1 C2_1 107.6(10) . . ?
O9_1 C3_1 C4_1 112.5(9) . . ?
C2_1 C3_1 C4_1 108.2(9) . . ?
O10_1 C4_1 C3_1 110.1(8) . . ?
O10_1 C4_1 C5_1 107.8(10) . . ?
C3_1 C4_1 C5_1 110.6(9) . . ?
C6_1 C5_1 O11_1 110.8(10) . . ?
C6_1 C5_1 C4_1 112.6(11) . . ?
O11_1 C5_1 C4_1 105.0(10) . . ?
C5_1 C6_1 O1_1 107.4(8) . . ?
C5_1 C6_1 C7_1 114.9(13) . . ?
O1_1 C6_1 C7_1 101.1(12) . . ?
O12_1 C7_1 C6_1 102.5(16) . . ?
C2_2 O1_2 C6_2 111.2(11) . . ?
O9_2 C2_2 O1_2 106.4(14) . . ?
O9_2 C2_2 C3_2 114.3(13) . . ?
O1_2 C2_2 C3_2 112.0(13) . . ?
O10_2 C3_2 C2_2 106.0(11) . . ?
O10_2 C3_2 C4_2 110.7(11) . . ?
C2_2 C3_2 C4_2 112.7(12) . . ?
O11_2 C4_2 C3_2 112.2(11) . . ?
O11_2 C4_2 C5_2 105.2(10) . . ?
C3_2 C4_2 C5_2 111.1(12) . . ?
O12_2 C5_2 C6_2 109.4(13) . . ?
O12_2 C5_2 C4_2 107.7(12) . . ?
C6_2 C5_2 C4_2 108.6(12) . . ?
C5_2 C6_2 O1_2 109.7(13) . . ?
C5_2 C6_2 C7_2 110.4(14) . . ?
O1_2 C6_2 C7_2 98.1(14) . . ?
O8_2 C7_2 C6_2 104(2) . . ?
C6_3 O1_3 C2_3 109.9(10) . . ?
C3_3 C2_3 O1_3 109.7(11) . . ?
C3_3 C2_3 C7_3 112.0(12) . . ?
O1_3 C2_3 C7_3 96.1(12) . . ?
O9_3 C3_3 C2_3 111.9(12) . . ?
O9_3 C3_3 C4_3 106.1(10) . . ?
C2_3 C3_3 C4_3 110.1(11) . . ?
O10_3 C4_3 C3_3 107.7(10) . . ?
O10_3 C4_3 C5_3 110.6(9) . . ?
C3_3 C4_3 C5_3 113.5(10) . . ?
O11_3 C5_3 C6_3 106.4(10) . . ?
O11_3 C5_3 C4_3 110.7(10) . . ?
C6_3 C5_3 C4_3 111.7(11) . . ?
O12_3 C6_3 O1_3 109.0(12) . . ?
O12_3 C6_3 C5_3 113.4(13) . . ?
O1_3 C6_3 C5_3 107.4(11) . . ?
O8_3 C7_3 C2_3 108.3(14) . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C1_4 C2_4 C10_4 122.5(5) . . ?
C3_4 C2_4 C10_4 117.4(5) . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C5_4 C4_4 C3_4 120.0 . . ?
C5_4 C4_4 C7_4 122.8(7) . . ?
C3_4 C4_4 C7_4 117.1(7) . . ?
C6_4 C5_4 C4_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 C61_4 120.0(6) . . ?
C1_4 C6_4 C61_4 119.9(6) . . ?
O8_4 C7_4 N9_4 123.6(14) . . ?
O8_4 C7_4 C4_4 116.2(13) . . ?
N9_4 C7_4 C4_4 120.2(13) . . ?
C7_4 N9_4 C1_14 128.4(18) . . ?
O11_4 C10_4 N12_4 120.3(10) . . ?
O11_4 C10_4 C2_4 120.6(10) . . ?
N12_4 C10_4 C2_4 119.1(11) . . ?
C10_4 O11_4 Ca2_10 167.8(7) . . ?
C10_4 N12_4 C13_4 121.4(8) . . ?
N12_4 C13_4 C14_4 112.3(7) . . ?
C15_4 C14_4 C19_4 120.0 . . ?
C15_4 C14_4 C13_4 116.9(4) . . ?
C19_4 C14_4 C13_4 121.9(4) . . ?
C16_4 C15_4 C14_4 120.0 . . ?
C16_4 C15_4 C27_4 117.6(5) . . ?
C14_4 C15_4 C27_4 122.1(5) . . ?
C15_4 C16_4 C17_4 120.0 . . ?
C15_4 C16_4 C24_4 117.6(5) . . ?
C17_4 C16_4 C24_4 121.8(5) . . ?
C16_4 C17_4 C18_4 120.0 . . ?
C16_4 C17_4 C28_4 117.3(5) . . ?
C18_4 C17_4 C28_4 122.2(5) . . ?
C19_4 C18_4 C17_4 120.0 . . ?
C19_4 C18_4 C23_4 120.0 . . ?
C17_4 C18_4 C23_4 120.0 . . ?
C20_4 C19_4 C18_4 120.0 . . ?
C20_4 C19_4 C14_4 120.0 . . ?
C18_4 C19_4 C14_4 120.0 . . ?
C19_4 C20_4 C21_4 120.0 . . ?
C22_4 C21_4 C20_4 120.0 . . ?
C21_4 C22_4 C23_4 120.0 . . ?
C22_4 C23_4 C18_4 120.0 . . ?
C25_4 C24_4 C16_4 122.7(10) . . ?
C24_4 C25_4 C26_4 118.7(11) . . ?
C27_4 C26_4 C25_4 121.0(11) . . ?
C26_4 C27_4 C15_4 122.3(9) . . ?
N29_4 C28_4 C17_4 107.4(8) . . ?
C30_4 N29_4 C28_4 117.0(10) . . ?
O31_4 C30_4 N29_4 123.6(12) . . ?
O31_4 C30_4 C37_4 122.1(11) . . ?
N29_4 C30_4 C37_4 114.1(14) . . ?
C33_4 C32_4 C37_4 120.0 . . ?
C32_4 C33_4 C34_4 120.0 . . ?
C32_4 C33_4 C41_4 124.4(6) . . ?
C34_4 C33_4 C41_4 115.6(6) . . ?
C35_4 C34_4 C33_4 120.0 . . ?
C36_4 C35_4 C34_4 120.0 . . ?
C36_4 C35_4 C38_4 117.2(9) . . ?
C34_4 C35_4 C38_4 122.8(9) . . ?
C37_4 C36_4 C35_4 120.0 . . ?
C36_4 C37_4 C32_4 120.0 . . ?
C36_4 C37_4 C30_4 116.8(7) . . ?
C32_4 C37_4 C30_4 123.2(6) . . ?
N40_4 C38_4 O39_4 126.7(16) . . ?
N40_4 C38_4 C35_4 114.9(17) . . ?
O39_4 C38_4 C35_4 118.1(14) . . ?
C38_4 N40_4 C1_17 127.1(16) . . ?
O42_4 C41_4 N43_4 123.8(14) . . ?
O42_4 C41_4 C33_4 123.0(13) . . ?
N43_4 C41_4 C33_4 113.2(12) . . ?
C41_4 O42_4 Ca8_10 170.9(10) . . ?
C41_4 N43_4 C44_4 119.6(11) . . ?
N43_4 C44_4 C45_4 113.6(9) . . ?
C46_4 C45_4 C50_4 120.0 . . ?
C46_4 C45_4 C44_4 118.5(4) . . ?
C50_4 C45_4 C44_4 120.8(4) . . ?
C47_4 C46_4 C45_4 120.0 . . ?
C47_4 C46_4 C55_4 117.3(6) . . ?
C45_4 C46_4 C55_4 122.7(6) . . ?
C48_4 C47_4 C46_4 120.0 . . ?
C48_4 C47_4 C58_4 118.5(5) . . ?
C46_4 C47_4 C58_4 121.4(5) . . ?
C49_4 C48_4 C47_4 120.0 . . ?
C49_4 C48_4 C59_4 117.5(4) . . ?
C47_4 C48_4 C59_4 122.4(5) . . ?
C48_4 C49_4 C50_4 120.0 . . ?
C48_4 C49_4 C54_4 120.0 . . ?
C50_4 C49_4 C54_4 120.0 . . ?
C49_4 C50_4 C51_4 120.0 . . ?
C49_4 C50_4 C45_4 120.0 . . ?
C51_4 C50_4 C45_4 120.0 . . ?
C52_4 C51_4 C50_4 120.0 . . ?
C51_4 C52_4 C53_4 120.0 . . ?
C52_4 C53_4 C54_4 120.0 . . ?
C53_4 C54_4 C49_4 120.0 . . ?
C56_4 C55_4 C46_4 123.0(10) . . ?
C55_4 C56_4 C57_4 119.9(12) . . ?
C56_4 C57_4 C58_4 122.4(11) . . ?
C57_4 C58_4 C47_4 116.0(9) . . ?
N60_4 C59_4 C48_4 114.3(9) . . ?
C61_4 N60_4 C59_4 122.6(9) . . ?
N60_4 C61_4 O62_4 124.1(11) . . ?
N60_4 C61_4 C6_4 120.4(10) . . ?
O62_4 C61_4 C6_4 115.5(12) . . ?
C61_4 O62_4 Ca5_10 154.4(8) . . ?
C2_5 C1_5 C6_5 120.0 . . ?
C1_5 C2_5 C3_5 120.0 . . ?
C1_5 C2_5 C62_5 124.7(5) . . ?
C3_5 C2_5 C62_5 115.3(5) . . ?
C4_5 C3_5 C2_5 120.0 . . ?
C3_5 C4_5 C5_5 120.0 . . ?
C3_5 C4_5 C7_5 115.9(7) . . ?
C5_5 C4_5 C7_5 124.0(7) . . ?
C6_5 C5_5 C4_5 120.0 . . ?
C5_5 C6_5 C1_5 120.0 . . ?
C5_5 C6_5 C10_5 118.5(6) . . ?
C1_5 C6_5 C10_5 121.5(6) . . ?
O8_5 C7_5 N9_5 124.5(13) . . ?
O8_5 C7_5 C4_5 119.5(13) . . ?
N9_5 C7_5 C4_5 116.0(13) . . ?
C7_5 N9_5 C1_20 123.9(12) . . ?
O11_5 C10_5 N12_5 124.0(10) . . ?
O11_5 C10_5 C6_5 116.5(13) . . ?
N12_5 C10_5 C6_5 119.5(12) . . ?
C10_5 O11_5 Ca6_10 166.5(8) . . ?
C10_5 N12_5 C13_5 121.8(9) . . ?
N12_5 C13_5 C14_5 112.2(8) . . ?
C15_5 C14_5 C19_5 120.0 . . ?
C15_5 C14_5 C13_5 120.3(4) . . ?
C19_5 C14_5 C13_5 119.5(4) . . ?
C14_5 C15_5 C16_5 120.0 . . ?
C14_5 C15_5 C28_5 120.2(5) . . ?
C16_5 C15_5 C28_5 119.7(5) . . ?
C15_5 C16_5 C17_5 120.0 . . ?
C15_5 C16_5 C25_5 115.6(5) . . ?
C17_5 C16_5 C25_5 124.3(6) . . ?
C18_5 C17_5 C16_5 120.0 . . ?
C18_5 C17_5 C29_5 120.5(5) . . ?
C16_5 C17_5 C29_5 119.4(5) . . ?
C17_5 C18_5 C19_5 120.0 . . ?
C17_5 C18_5 C23_5 120.0 . . ?
C19_5 C18_5 C23_5 120.0 . . ?
C20_5 C19_5 C18_5 120.0 . . ?
C20_5 C19_5 C14_5 120.0 . . ?
C18_5 C19_5 C14_5 120.0 . . ?
C19_5 C20_5 C21_5 120.0 . . ?
C22_5 C21_5 C20_5 120.0 . . ?
C23_5 C22_5 C21_5 120.0 . . ?
C22_5 C23_5 C18_5 120.0 . . ?
C49_5 C24_5 N61_5 114.4(8) . . ?
C26_5 C25_5 C16_5 124.6(10) . . ?
C25_5 C26_5 C27_5 119.6(12) . . ?
C28_5 C27_5 C26_5 119.4(11) . . ?
C27_5 C28_5 C15_5 121.0(9) . . ?
N30_5 C29_5 C17_5 114.0(9) . . ?
C31_5 N30_5 C29_5 119.5(10) . . ?
O32_5 C31_5 N30_5 119.3(13) . . ?
O32_5 C31_5 C38_5 123.4(12) . . ?
N30_5 C31_5 C38_5 117.1(12) . . ?
C34_5 C33_5 C38_5 120.0 . . ?
C35_5 C34_5 C33_5 120.0 . . ?
C35_5 C34_5 C42_5 121.9(6) . . ?
C33_5 C34_5 C42_5 118.1(6) . . ?
C36_5 C35_5 C34_5 120.0 . . ?
C35_5 C36_5 C37_5 120.0 . . ?
C35_5 C36_5 C39_5 109.3(12) . . ?
C37_5 C36_5 C39_5 130.6(12) . . ?
C36_5 C37_5 C38_5 120.0 . . ?
C33_5 C38_5 C37_5 120.0 . . ?
C33_5 C38_5 C31_5 125.8(6) . . ?
C37_5 C38_5 C31_5 114.1(6) . . ?
N41_5 C39_5 O40_5 122.8(19) . . ?
N41_5 C39_5 C36_5 139(3) . . ?
O40_5 C39_5 C36_5 98(2) . . ?
N44_5 C42_5 O43_5 124.2(14) . . ?
N44_5 C42_5 C34_5 122.6(13) . . ?
O43_5 C42_5 C34_5 113.2(14) . . ?
C42_5 O43_5 Ca8_10 163.6(9) . . ?
C42_5 N44_5 C45_5 121.7(12) . . ?
N44_5 C45_5 C46_5 109.0(9) . . ?
C47_5 C46_5 C51_5 120.0 . . ?
C47_5 C46_5 C45_5 117.5(4) . . ?
C51_5 C46_5 C45_5 121.9(4) . . ?
C48_5 C47_5 C46_5 120.0 . . ?
C48_5 C47_5 C59_5 118.4(6) . . ?
C46_5 C47_5 C59_5 121.6(6) . . ?
C49_5 C48_5 C47_5 120.0 . . ?
C49_5 C48_5 C56_5 120.8(5) . . ?
C47_5 C48_5 C56_5 119.0(5) . . ?
C50_5 C49_5 C48_5 120.0 . . ?
C50_5 C49_5 C24_5 120.0(4) . . ?
C48_5 C49_5 C24_5 119.7(4) . . ?
C51_5 C50_5 C49_5 120.0 . . ?
C51_5 C50_5 C55_5 120.0 . . ?
C49_5 C50_5 C55_5 120.0 . . ?
C52_5 C51_5 C50_5 120.0 . . ?
C52_5 C51_5 C46_5 120.0 . . ?
C50_5 C51_5 C46_5 120.0 . . ?
C51_5 C52_5 C53_5 120.0 . . ?
C54_5 C53_5 C52_5 120.0 . . ?
C53_5 C54_5 C55_5 120.0 . . ?
C54_5 C55_5 C50_5 120.0 . . ?
C57_5 C56_5 C48_5 120.4(10) . . ?
C56_5 C57_5 C58_5 120.6(10) . . ?
C59_5 C58_5 C57_5 120.5(11) . . ?
C58_5 C59_5 C47_5 120.9(10) . . ?
C62_5 N61_5 C24_5 121.0(8) . . ?
O63_5 C62_5 N61_5 119.5(10) . . ?
O63_5 C62_5 C2_5 122.0(10) . . ?
N61_5 C62_5 C2_5 118.5(10) . . ?
C2_6 C1_6 C6_6 120.0 . . ?
C1_6 C2_6 C3_6 120.0 . . ?
C1_6 C2_6 C61_6 121.2(4) . . ?
C3_6 C2_6 C61_6 118.7(4) . . ?
C2_6 C3_6 C4_6 120.0 . . ?
C5_6 C4_6 C3_6 120.0 . . ?
C5_6 C4_6 C7_6 122.0(6) . . ?
C3_6 C4_6 C7_6 117.9(6) . . ?
C4_6 C5_6 C6_6 120.0 . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C5_6 C6_6 C10_6 116.5(4) . . ?
C1_6 C6_6 C10_6 123.5(4) . . ?
O8_6 C7_6 N9_6 125.2(9) . . ?
O8_6 C7_6 C4_6 121.7(12) . . ?
N9_6 C7_6 C4_6 113.1(11) . . ?
C7_6 N9_6 C1_12 125.8(9) . . ?
O11_6 C10_6 N12_6 120.6(9) . . ?
O11_6 C10_6 C6_6 119.1(8) . . ?
N12_6 C10_6 C6_6 120.2(8) . . ?
C10_6 N12_6 C13_6 119.9(7) . . ?
N12_6 C13_6 C14_6 107.6(6) . . ?
C15_6 C14_6 C19_6 120.0 . . ?
C15_6 C14_6 C13_6 119.1(5) . . ?
C19_6 C14_6 C13_6 120.4(5) . . ?
C14_6 C15_6 C16_6 120.0 . . ?
C14_6 C15_6 C24_6 121.2(5) . . ?
C16_6 C15_6 C24_6 117.9(5) . . ?
C27_6 C16_6 C15_6 119.1(5) . . ?
C27_6 C16_6 C17_6 120.4(5) . . ?
C15_6 C16_6 C17_6 120.0 . . ?
C18_6 C17_6 C16_6 120.0 . . ?
C18_6 C17_6 C28_6 121.0(5) . . ?
C16_6 C17_6 C28_6 117.7(5) . . ?
C17_6 C18_6 C19_6 120.0 . . ?
C17_6 C18_6 C23_6 120.0 . . ?
C19_6 C18_6 C23_6 120.0 . . ?
C20_6 C19_6 C18_6 120.0 . . ?
C20_6 C19_6 C14_6 120.0 . . ?
C18_6 C19_6 C14_6 120.0 . . ?
C21_6 C20_6 C19_6 120.0 . . ?
C20_6 C21_6 C22_6 120.0 . . ?
C23_6 C22_6 C21_6 120.0 . . ?
C22_6 C23_6 C18_6 120.0 . . ?
C25_6 C24_6 C15_6 123.2(10) . . ?
C24_6 C25_6 C26_6 116.5(14) . . ?
C27_6 C26_6 C25_6 118.7(13) . . ?
C16_6 C27_6 C26_6 124.4(10) . . ?
N29_6 C28_6 C17_6 108.2(7) . . ?
C30_6 N29_6 C28_6 119.5(7) . . ?
O31_6 C30_6 N29_6 122.6(8) . . ?
O31_6 C30_6 C33_6 120.5(8) . . ?
N29_6 C30_6 C33_6 116.9(9) . . ?
C30_6 O31_6 Ca2_10 166.3(6) . . ?
C33_6 C32_6 C37_6 120.0 . . ?
C34_6 C33_6 C32_6 120.0 . . ?
C34_6 C33_6 C30_6 116.9(4) . . ?
C32_6 C33_6 C30_6 123.1(4) . . ?
C35_6 C34_6 C33_6 120.0 . . ?
C34_6 C35_6 C36_6 120.0 . . ?
C34_6 C35_6 C38_6 119.3(5) . . ?
C36_6 C35_6 C38_6 120.7(5) . . ?
C37_6 C36_6 C35_6 120.0 . . ?
C36_6 C37_6 C32_6 120.0 . . ?
C36_6 C37_6 C41_6 119.0(5) . . ?
C32_6 C37_6 C41_6 120.9(4) . . ?
O39_6 C38_6 N40_6 123.0(9) . . ?
O39_6 C38_6 C35_6 115.7(9) . . ?
N40_6 C38_6 C35_6 121.2(9) . . ?
C38_6 N40_6 C1_13 124.7(9) . . ?
O42_6 C41_6 N43_6 121.2(9) . . ?
O42_6 C41_6 C37_6 119.4(9) . . ?
N43_6 C41_6 C37_6 119.3(9) . . ?
C41_6 O42_6 Ca3_10 164.5(7) . . ?
C41_6 N43_6 C44_6 118.3(7) . . ?
N43_6 C44_6 C45_6 111.6(7) . . ?
C46_6 C45_6 C50_6 120.0 . . ?
C46_6 C45_6 C44_6 121.1(4) . . ?
C50_6 C45_6 C44_6 118.6(4) . . ?
C55_6 C46_6 C47_6 118.9(5) . . ?
C55_6 C46_6 C45_6 120.9(5) . . ?
C47_6 C46_6 C45_6 120.0 . . ?
C46_6 C47_6 C48_6 120.0 . . ?
C46_6 C47_6 C58_6 118.1(5) . . ?
C48_6 C47_6 C58_6 121.6(5) . . ?
C47_6 C48_6 C49_6 120.0 . . ?
C47_6 C48_6 C59_6 119.2(5) . . ?
C49_6 C48_6 C59_6 120.2(5) . . ?
C50_6 C49_6 C48_6 120.0 . . ?
C50_6 C49_6 C54_6 120.0 . . ?
C48_6 C49_6 C54_6 120.0 . . ?
C51_6 C50_6 C49_6 120.0 . . ?
C51_6 C50_6 C45_6 120.0 . . ?
C49_6 C50_6 C45_6 120.0 . . ?
C50_6 C51_6 C52_6 120.0 . . ?
C53_6 C52_6 C51_6 120.0 . . ?
C52_6 C53_6 C54_6 120.0 . . ?
C49_6 C54_6 C53_6 120.0 . . ?
C46_6 C55_6 C56_6 125.1(9) . . ?
C55_6 C56_6 C57_6 114.5(11) . . ?
C58_6 C57_6 C56_6 120.4(10) . . ?
C57_6 C58_6 C47_6 123.0(9) . . ?
N60_6 C59_6 C48_6 111.5(7) . . ?
C61_6 N60_6 C59_6 122.5(8) . . ?
O62_6 C61_6 N60_6 122.6(9) . . ?
O62_6 C61_6 C2_6 120.0(9) . . ?
N60_6 C61_6 C2_6 117.4(10) . . ?
C61_6 O62_6 Ca6_10 162.0(6) . 3_666 ?
C2_7 C1_7 C6_7 120.0 . . ?
C3_7 C2_7 C1_7 120.0 . . ?
C3_7 C2_7 C61_7 116.8(6) . . ?
C1_7 C2_7 C61_7 123.2(6) . . ?
C2_7 C3_7 C4_7 120.0 . . ?
C5_7 C4_7 C3_7 120.0 . . ?
C5_7 C4_7 C7_7 115.2(5) . . ?
C3_7 C4_7 C7_7 124.8(5) . . ?
C4_7 C5_7 C6_7 120.0 . . ?
C5_7 C6_7 C1_7 120.0 . . ?
C5_7 C6_7 C10_7 118.2(5) . . ?
C1_7 C6_7 C10_7 121.8(5) . . ?
O8_7 C7_7 N9_7 122.1(10) . . ?
O8_7 C7_7 C4_7 120.0(10) . . ?
N9_7 C7_7 C4_7 117.6(9) . . ?
C7_7 N9_7 C1_11 124.8(9) . . ?
O11_7 C10_7 N12_7 120.5(8) . . ?
O11_7 C10_7 C6_7 120.5(9) . . ?
N12_7 C10_7 C6_7 119.0(8) . . ?
C10_7 O11_7 Ca2_10 166.4(5) . . ?
C10_7 N12_7 C13_7 118.1(7) . . ?
N12_7 C13_7 C14_7 111.3(7) . . ?
C15_7 C14_7 C19_7 120.0 . . ?
C15_7 C14_7 C13_7 118.3(4) . . ?
C19_7 C14_7 C13_7 120.8(4) . . ?
C16_7 C15_7 C14_7 120.0 . . ?
C16_7 C15_7 C27_7 116.6(6) . . ?
C14_7 C15_7 C27_7 123.2(6) . . ?
C17_7 C16_7 C15_7 120.0 . . ?
C17_7 C16_7 C24_7 121.4(5) . . ?
C15_7 C16_7 C24_7 118.0(5) . . ?
C16_7 C17_7 C18_7 120.0 . . ?
C16_7 C17_7 C28_7 119.3(5) . . ?
C18_7 C17_7 C28_7 120.5(5) . . ?
C17_7 C18_7 C19_7 120.0 . . ?
C17_7 C18_7 C23_7 120.0 . . ?
C19_7 C18_7 C23_7 120.0 . . ?
C20_7 C19_7 C18_7 120.0 . . ?
C20_7 C19_7 C14_7 120.0 . . ?
C18_7 C19_7 C14_7 120.0 . . ?
C19_7 C20_7 C21_7 120.0 . . ?
C22_7 C21_7 C20_7 120.0 . . ?
C21_7 C22_7 C23_7 120.0 . . ?
C22_7 C23_7 C18_7 120.0 . . ?
C25_7 C24_7 C16_7 124.9(10) . . ?
C24_7 C25_7 C26_7 118.0(12) . . ?
C27_7 C26_7 C25_7 118.2(11) . . ?
C26_7 C27_7 C15_7 123.9(10) . . ?
N29_7 C28_7 C17_7 111.3(7) . . ?
C30_7 N29_7 C28_7 122.2(9) . . ?
O31_7 C30_7 N29_7 119.1(11) . . ?
O31_7 C30_7 C33_7 118.5(11) . . ?
N29_7 C30_7 C33_7 122.4(10) . . ?
C33_7 C32_7 C37_7 120.0 . . ?
C32_7 C33_7 C34_7 120.0 . . ?
C32_7 C33_7 C30_7 118.9(6) . . ?
C34_7 C33_7 C30_7 121.1(6) . . ?
C35_7 C34_7 C33_7 120.0 . . ?
C36_7 C35_7 C34_7 120.0 . . ?
C36_7 C35_7 C38_7 125.9(9) . . ?
C34_7 C35_7 C38_7 113.8(10) . . ?
C35_7 C36_7 C37_7 120.0 . . ?
C36_7 C37_7 C32_7 120.0 . . ?
C36_7 C37_7 C41_7 117.0(5) . . ?
C32_7 C37_7 C41_7 123.0(5) . . ?
N39_7 C38_7 O40_7 126(2) . . ?
N39_7 C38_7 C35_7 122.7(15) . . ?
O40_7 C38_7 C35_7 109(2) . . ?
N43_7 C41_7 O42_7 124.2(13) . . ?
N43_7 C41_7 C37_7 117.0(12) . . ?
O42_7 C41_7 C37_7 118.8(12) . . ?
C41_7 O42_7 Ca7_10 166.4(9) . . ?
C41_7 N43_7 C44_7 121.3(10) . . ?
N43_7 C44_7 C45_7 113.2(8) . . ?
C46_7 C45_7 C50_7 120.0 . . ?
C46_7 C45_7 C44_7 116.6(5) . . ?
C50_7 C45_7 C44_7 122.2(5) . . ?
C45_7 C46_7 C47_7 120.0 . . ?
C45_7 C46_7 C55_7 124.5(7) . . ?
C47_7 C46_7 C55_7 115.2(7) . . ?
C48_7 C47_7 C46_7 120.0 . . ?
C48_7 C47_7 C58_7 117.8(6) . . ?
C46_7 C47_7 C58_7 122.0(6) . . ?
C49_7 C48_7 C47_7 120.0 . . ?
C49_7 C48_7 C59_7 120.6(4) . . ?
C47_7 C48_7 C59_7 119.2(4) . . ?
C50_7 C49_7 C48_7 120.0 . . ?
C50_7 C49_7 C54_7 120.0 . . ?
C48_7 C49_7 C54_7 120.0 . . ?
C49_7 C50_7 C51_7 120.0 . . ?
C49_7 C50_7 C45_7 120.0 . . ?
C51_7 C50_7 C45_7 120.0 . . ?
C50_7 C51_7 C52_7 120.0 . . ?
C51_7 C52_7 C53_7 120.0 . . ?
C54_7 C53_7 C52_7 120.0 . . ?
C53_7 C54_7 C49_7 120.0 . . ?
C56_7 C55_7 C46_7 122.9(12) . . ?
C57_7 C56_7 C55_7 119.1(15) . . ?
C58_7 C57_7 C56_7 120.0(16) . . ?
C57_7 C58_7 C47_7 120.5(13) . . ?
N60_7 C59_7 C48_7 109.3(7) . . ?
C61_7 N60_7 C59_7 119.0(8) . . ?
O62_7 C61_7 N60_7 121.5(9) . . ?
O62_7 C61_7 C2_7 122.1(10) . . ?
N60_7 C61_7 C2_7 116.4(9) . . ?
C61_7 O62_7 Ca1_10 161.9(6) . . ?
C2_8 C1_8 C6_8 120.0 . . ?
C3_8 C2_8 C1_8 120.0 . . ?
C3_8 C2_8 C10_8 120.0(6) . . ?
C1_8 C2_8 C10_8 120.0(6) . . ?
C2_8 C3_8 C4_8 120.0 . . ?
C5_8 C4_8 C3_8 120.0 . . ?
C5_8 C4_8 C7_8 119.0(8) . . ?
C3_8 C4_8 C7_8 121.0(8) . . ?
C4_8 C5_8 C6_8 120.0 . . ?
C5_8 C6_8 C1_8 120.0 . . ?
C5_8 C6_8 C58_8 115.3(6) . . ?
C1_8 C6_8 C58_8 124.7(6) . . ?
O8_8 C7_8 N9_8 115.2(17) . . ?
O8_8 C7_8 C4_8 121.8(14) . . ?
N9_8 C7_8 C4_8 122.8(16) . . ?
C7_8 N9_8 C1_18 129.8(16) . . ?
O11_8 C10_8 N12_8 122.0(14) . . ?
O11_8 C10_8 C2_8 115.3(15) . . ?
N12_8 C10_8 C2_8 122.7(12) . . ?
C10_8 O11_8 Ca7_10 163.4(7) . . ?
C10_8 N12_8 C13_8 123.0(12) . . ?
N12_8 C13_8 C14_8 113.9(9) . . ?
C19_8 C14_8 C15_8 120.0 . . ?
C19_8 C14_8 C13_8 122.3(5) . . ?
C15_8 C14_8 C13_8 117.6(5) . . ?
C16_8 C15_8 C14_8 120.0 . . ?
C16_8 C15_8 C24_8 116.8(5) . . ?
C14_8 C15_8 C24_8 123.2(5) . . ?
C17_8 C16_8 C15_8 120.0 . . ?
C17_8 C16_8 C27_8 119.4(6) . . ?
C15_8 C16_8 C27_8 120.6(6) . . ?
C16_8 C17_8 C18_8 120.0 . . ?
C16_8 C17_8 C28_8 121.3(5) . . ?
C18_8 C17_8 C28_8 118.5(5) . . ?
C17_8 C18_8 C19_8 120.0 . . ?
C17_8 C18_8 C23_8 120.0 . . ?
C19_8 C18_8 C23_8 120.0 . . ?
C20_8 C19_8 C18_8 120.0 . . ?
C20_8 C19_8 C14_8 120.0 . . ?
C18_8 C19_8 C14_8 120.0 . . ?
C21_8 C20_8 C19_8 120.0 . . ?
C22_8 C21_8 C20_8 120.0 . . ?
C21_8 C22_8 C23_8 120.0 . . ?
C22_8 C23_8 C18_8 120.0 . . ?
C25_8 C24_8 C15_8 120.2(10) . . ?
C24_8 C25_8 C26_8 122.3(11) . . ?
C27_8 C26_8 C25_8 121.7(11) . . ?
C26_8 C27_8 C16_8 118.4(10) . . ?
N29_8 C28_8 C17_8 112.0(9) . . ?
C30_8 N29_8 C28_8 118.3(10) . . ?
O11 C30_8 N29_8 123.5(12) . . ?
O11 C30_8 C33_8 116.8(11) . . ?
N29_8 C30_8 C33_8 119.1(10) . . ?
C33_8 C32_8 C37_8 120.0 . . ?
C32_8 C33_8 C34_8 120.0 . . ?
C32_8 C33_8 C30_8 124.1(6) . . ?
C34_8 C33_8 C30_8 115.9(6) . . ?
C33_8 C34_8 C35_8 120.0 . . ?
C36_8 C35_8 C34_8 120.0 . . ?
C36_8 C35_8 C60_8 121.2(9) . . ?
C34_8 C35_8 C60_8 118.7(9) . . ?
C37_8 C36_8 C35_8 120.0 . . ?
C36_8 C37_8 C32_8 120.0 . . ?
C36_8 C37_8 C38_8 116.8(5) . . ?
C32_8 C37_8 C38_8 123.1(5) . . ?
O39_8 C38_8 N40_8 120.7(11) . . ?
O39_8 C38_8 C37_8 124.8(10) . . ?
N40_8 C38_8 C37_8 114.4(11) . . ?
C38_8 O39_8 Ca6_10 163.8(6) . . ?
C38_8 N40_8 C41_8 123.4(9) . . ?
C42_8 C41_8 N40_8 112.6(7) . . ?
C43_8 C42_8 C47_8 120.0 . . ?
C43_8 C42_8 C41_8 116.9(4) . . ?
C47_8 C42_8 C41_8 122.7(4) . . ?
C44_8 C43_8 C42_8 120.0 . . ?
C44_8 C43_8 C55_8 117.6(5) . . ?
C42_8 C43_8 C55_8 122.2(5) . . ?
C43_8 C44_8 C45_8 120.0 . . ?
C43_8 C44_8 C52_8 119.4(5) . . ?
C45_8 C44_8 C52_8 120.3(5) . . ?
C46_8 C45_8 C44_8 120.0 . . ?
C46_8 C45_8 C56_8 119.8(4) . . ?
C44_8 C45_8 C56_8 119.7(4) . . ?
C45_8 C46_8 C51_8 120.0 . . ?
C45_8 C46_8 C47_8 120.0 . . ?
C51_8 C46_8 C47_8 120.0 . . ?
C48_8 C47_8 C46_8 120.0 . . ?
C48_8 C47_8 C42_8 120.0 . . ?
C46_8 C47_8 C42_8 120.0 . . ?
C49_8 C48_8 C47_8 120.0 . . ?
C50_8 C49_8 C48_8 120.0 . . ?
C49_8 C50_8 C51_8 120.0 . . ?
C46_8 C51_8 C50_8 120.0 . . ?
C53_8 C52_8 C44_8 119.3(9) . . ?
C52_8 C53_8 C54_8 122.1(10) . . ?
C55_8 C54_8 C53_8 118.6(10) . . ?
C54_8 C55_8 C43_8 123.0(9) . . ?
N57_8 C56_8 C45_8 108.9(8) . . ?
C58_8 N57_8 C56_8 117.3(9) . . ?
O59_8 C58_8 N57_8 121.6(11) . . ?
O59_8 C58_8 C6_8 120.4(12) . . ?
N57_8 C58_8 C6_8 118.0(11) . . ?
O61_8 C60_8 N62_8 119.8(19) . . ?
O61_8 C60_8 C35_8 114(2) . . ?
N62_8 C60_8 C35_8 125.6(16) . . ?
C2_9 C1_9 C6_9 120.0 . . ?
C3_9 C2_9 C1_9 120.0 . . ?
C3_9 C2_9 C62_9 117.6(6) . . ?
C1_9 C2_9 C62_9 122.4(6) . . ?
C2_9 C3_9 C4_9 120.0 . . ?
C3_9 C4_9 C5_9 120.0 . . ?
C3_9 C4_9 C7_9 123.8(10) . . ?
C5_9 C4_9 C7_9 116.2(10) . . ?
C6_9 C5_9 C4_9 120.0 . . ?
C5_9 C6_9 C1_9 120.0 . . ?
C5_9 C6_9 C10_9 116.2(7) . . ?
C1_9 C6_9 C10_9 123.8(7) . . ?
N9_9 C7_9 O8_9 120(2) . . ?
N9_9 C7_9 C4_9 126.6(19) . . ?
O8_9 C7_9 C4_9 113(2) . . ?
C7_9 N9_9 C1_15 125(2) . . ?
O11_9 C10_9 N12_9 120.1(16) . . ?
O11_9 C10_9 C6_9 122.2(14) . . ?
N12_9 C10_9 C6_9 117.4(14) . . ?
C10_9 O11_9 Ca8_10 159.0(9) . . ?
C10_9 N12_9 C13_9 121.3(13) . . ?
N12_9 C13_9 C14_9 113.9(11) . . ?
C15_9 C14_9 C19_9 120.0 . . ?
C15_9 C14_9 C13_9 117.6(5) . . ?
C19_9 C14_9 C13_9 122.3(5) . . ?
C14_9 C15_9 C16_9 120.0 . . ?
C14_9 C15_9 C24_9 124.3(7) . . ?
C16_9 C15_9 C24_9 115.7(7) . . ?
C15_9 C16_9 C17_9 120.0 . . ?
C15_9 C16_9 C27_9 120.8(5) . . ?
C17_9 C16_9 C27_9 119.1(5) . . ?
C18_9 C17_9 C16_9 120.0 . . ?
C18_9 C17_9 C28_9 118.1(5) . . ?
C16_9 C17_9 C28_9 121.8(5) . . ?
C17_9 C18_9 C19_9 120.0 . . ?
C17_9 C18_9 C23_9 120.0 . . ?
C19_9 C18_9 C23_9 120.0 . . ?
C18_9 C19_9 C20_9 120.0 . . ?
C18_9 C19_9 C14_9 120.0 . . ?
C20_9 C19_9 C14_9 120.0 . . ?
C19_9 C20_9 C21_9 120.0 . . ?
C22_9 C21_9 C20_9 120.0 . . ?
C21_9 C22_9 C23_9 120.0 . . ?
C22_9 C23_9 C18_9 120.0 . . ?
C25_9 C24_9 C15_9 123.8(12) . . ?
C24_9 C25_9 C26_9 119.8(13) . . ?
C27_9 C26_9 C25_9 120.4(12) . . ?
C26_9 C27_9 C16_9 119.4(10) . . ?
N29_9 C28_9 C17_9 113.8(10) . . ?
C30_9 N29_9 C28_9 119.9(11) . . ?
O31_9 C30_9 N29_9 118.2(14) . . ?
O31_9 C30_9 C37_9 124.4(11) . . ?
N29_9 C30_9 C37_9 117.4(13) . . ?
C30_9 O31_9 Ca9_10 152.6(9) . . ?
C33_9 C32_9 C37_9 120.0 . . ?
C34_9 C33_9 C32_9 120.0 . . ?
C34_9 C33_9 C41_9 118.4(6) . . ?
C32_9 C33_9 C41_9 121.6(7) . . ?
C35_9 C34_9 C33_9 120.0 . . ?
C36_9 C35_9 C34_9 120.0 . . ?
C36_9 C35_9 C38_9 131.9(8) . . ?
C34_9 C35_9 C38_9 108.1(8) . . ?
C35_9 C36_9 C37_9 120.0 . . ?
C36_9 C37_9 C32_9 120.0 . . ?
C36_9 C37_9 C30_9 113.6(6) . . ?
C32_9 C37_9 C30_9 126.4(6) . . ?
N40_9 C38_9 O39_9 136(2) . . ?
N40_9 C38_9 C35_9 126.3(18) . . ?
O39_9 C38_9 C35_9 93.4(18) . . ?
O42_9 C41_9 N43_9 122.0(16) . . ?
O42_9 C41_9 C33_9 118.5(15) . . ?
N43_9 C41_9 C33_9 119.5(14) . . ?
C41_9 O42_9 Ca7_10 167.6(10) . . ?
C41_9 N43_9 C44_9 122.0(13) . . ?
N43_9 C44_9 C45_9 112.2(9) . . ?
C46_9 C45_9 C50_9 120.0 . . ?
C46_9 C45_9 C44_9 120.1(4) . . ?
C50_9 C45_9 C44_9 119.7(5) . . ?
C45_9 C46_9 C47_9 120.0 . . ?
C45_9 C46_9 C56_9 118.8(7) . . ?
C47_9 C46_9 C56_9 120.9(7) . . ?
C48_9 C47_9 C46_9 120.0 . . ?
C48_9 C47_9 C59_9 124.1(6) . . ?
C46_9 C47_9 C59_9 115.9(6) . . ?
C47_9 C48_9 C49_9 120.0 . . ?
C47_9 C48_9 C60_9 119.5(5) . . ?
C49_9 C48_9 C60_9 120.2(5) . . ?
C50_9 C49_9 C48_9 120.0 . . ?
C50_9 C49_9 C54_9 120.0 . . ?
C48_9 C49_9 C54_9 120.0 . . ?
C49_9 C50_9 C51_9 120.0 . . ?
C49_9 C50_9 C45_9 120.0 . . ?
C51_9 C50_9 C45_9 120.0 . . ?
C52_9 C51_9 C50_9 120.0 . . ?
C51_9 C52_9 C53_9 120.0 . . ?
C54_9 C53_9 C52_9 120.0 . . ?
C53_9 C54_9 C49_9 120.0 . . ?
C57_9 C56_9 C46_9 117.7(13) . . ?
C56_9 C57_9 C58_9 125.7(14) . . ?
C57_9 C58_9 C59_9 114.8(13) . . ?
C58_9 C59_9 C47_9 124.6(11) . . ?
N61_9 C60_9 C48_9 113.9(10) . . ?
C62_9 N61_9 C60_9 121.6(11) . . ?
O63_9 C62_9 N61_9 117.9(14) . . ?
O63_9 C62_9 C2_9 120.4(13) . . ?
N61_9 C62_9 C2_9 121.6(13) . . ?
O62_7 Ca1_10 O10 85.7(2) . . ?
O62_7 Ca1_10 O14_13 84.9(5) . . ?
O10 Ca1_10 O14_13 147.3(7) . . ?
O62_7 Ca1_10 O14_11 94.3(3) . . ?
O10 Ca1_10 O14_11 131.7(4) . . ?
O14_13 Ca1_10 O14_11 80.3(7) . . ?
O62_7 Ca1_10 O16 101.1(3) . . ?
O10 Ca1_10 O16 74.5(3) . . ?
O14_13 Ca1_10 O16 76.7(6) . . ?
O14_11 Ca1_10 O16 150.9(4) . . ?
O62_7 Ca1_10 O15_11 90.7(3) . . ?
O10 Ca1_10 O15_11 79.2(3) . . ?
O14_13 Ca1_10 O15_11 132.1(7) . . ?
O14_11 Ca1_10 O15_11 52.5(4) . . ?
O16 Ca1_10 O15_11 150.2(4) . . ?
O62_7 Ca1_10 O75 175.2(4) . . ?
O10 Ca1_10 O75 91.1(4) . . ?
O14_13 Ca1_10 O75 99.7(6) . . ?
O14_11 Ca1_10 O75 84.9(5) . . ?
O16 Ca1_10 O75 81.6(5) . . ?
O15_11 Ca1_10 O75 85.0(5) . . ?
O62_7 Ca1_10 C13_11 95.7(4) . . ?
O10 Ca1_10 C13_11 104.4(6) . . ?
O14_13 Ca1_10 C13_11 107.7(8) . . ?
O14_11 Ca1_10 C13_11 27.4(5) . . ?
O16 Ca1_10 C13_11 163.0(4) . . ?
O15_11 Ca1_10 C13_11 25.3(5) . . ?
O75 Ca1_10 C13_11 81.5(5) . . ?
O31_6 Ca2_10 O31_6 180.00(14) . 3_666 ?
O31_6 Ca2_10 O11_7 91.95(18) . 3_666 ?
O31_6 Ca2_10 O11_7 88.05(18) 3_666 3_666 ?
O31_6 Ca2_10 O11_7 88.05(18) . . ?
O31_6 Ca2_10 O11_7 91.95(18) 3_666 . ?
O11_7 Ca2_10 O11_7 180.0 3_666 . ?
O31_6 Ca2_10 O11_4 86.7(2) . . ?
O31_6 Ca2_10 O11_4 93.3(2) 3_666 . ?
O11_7 Ca2_10 O11_4 85.63(18) 3_666 . ?
O11_7 Ca2_10 O11_4 94.37(18) . . ?
O31_6 Ca2_10 O11_4 93.3(2) . 3_666 ?
O31_6 Ca2_10 O11_4 86.7(2) 3_666 3_666 ?
O11_7 Ca2_10 O11_4 94.37(18) 3_666 3_666 ?
O11_7 Ca2_10 O11_4 85.63(18) . 3_666 ?
O11_4 Ca2_10 O11_4 180.0(3) . 3_666 ?
O42_6 Ca3_10 O14_12 176.4(3) . 4_575 ?
O42_6 Ca3_10 O7_14 98.5(3) . . ?
O14_12 Ca3_10 O7_14 78.7(3) 4_575 . ?
O42_6 Ca3_10 O4 85.0(2) . . ?
O14_12 Ca3_10 O4 98.5(2) 4_575 . ?
O7_14 Ca3_10 O4 150.9(3) . . ?
O42_6 Ca3_10 O3 98.0(2) . . ?
O14_12 Ca3_10 O3 83.6(2) 4_575 . ?
O7_14 Ca3_10 O3 76.4(2) . . ?
O4 Ca3_10 O3 74.5(2) . . ?
O42_6 Ca3_10 O7_13 95.0(2) . . ?
O14_12 Ca3_10 O7_13 82.2(2) 4_575 . ?
O7_14 Ca3_10 O7_13 76.7(4) . . ?
O4 Ca3_10 O7_13 132.0(3) . . ?
O3 Ca3_10 O7_13 151.5(3) . . ?
O42_6 Ca3_10 O8_13 94.7(2) . . ?
O14_12 Ca3_10 O8_13 85.4(3) 4_575 . ?
O7_14 Ca3_10 O8_13 128.8(3) . . ?
O4 Ca3_10 O8_13 79.1(3) . . ?
O3 Ca3_10 O8_13 149.6(3) . . ?
O7_13 Ca3_10 O8_13 53.0(3) . . ?
O42_6 Ca3_10 C6_13 98.8(3) . . ?
O14_12 Ca3_10 C6_13 79.7(3) 4_575 . ?
O7_14 Ca3_10 C6_13 102.8(5) . . ?
O4 Ca3_10 C6_13 105.2(4) . . ?
O3 Ca3_10 C6_13 163.1(3) . . ?
O7_13 Ca3_10 C6_13 27.3(3) . . ?
O8_13 Ca3_10 C6_13 26.1(4) . . ?
O42_6 Ca3_10 Ca4_10 139.8(2) . . ?
O14_12 Ca3_10 Ca4_10 37.5(2) 4_575 . ?
O7_14 Ca3_10 Ca4_10 41.2(2) . . ?
O4 Ca3_10 Ca4_10 129.23(16) . . ?
O3 Ca3_10 Ca4_10 76.23(16) . . ?
O7_13 Ca3_10 Ca4_10 77.5(2) . . ?
O8_13 Ca3_10 Ca4_10 110.41(19) . . ?
C6_13 Ca3_10 Ca4_10 92.0(3) . . ?
O8_14 Ca4_10 O55 93.4(5) . . ?
O8_14 Ca4_10 O8_12 111.0(4) . 4_575 ?
O55 Ca4_10 O8_12 82.4(5) . 4_575 ?
O8_14 Ca4_10 O23 86.8(4) . . ?
O55 Ca4_10 O23 85.4(5) . . ?
O8_12 Ca4_10 O23 158.9(4) 4_575 . ?
O8_14 Ca4_10 O14_12 121.8(4) . 4_575 ?
O55 Ca4_10 O14_12 140.4(4) . 4_575 ?
O8_12 Ca4_10 O14_12 99.0(3) 4_575 4_575 ?
O23 Ca4_10 O14_12 79.7(3) . 4_575 ?
O8_14 Ca4_10 O15_12 167.5(4) . 4_575 ?
O55 Ca4_10 O15_12 90.1(5) . 4_575 ?
O8_12 Ca4_10 O15_12 81.3(4) 4_575 4_575 ?
O23 Ca4_10 O15_12 81.5(3) . 4_575 ?
O14_12 Ca4_10 O15_12 51.7(3) 4_575 4_575 ?
O8_14 Ca4_10 O7_14 51.1(3) . . ?
O55 Ca4_10 O7_14 140.2(4) . . ?
O8_12 Ca4_10 O7_14 123.4(4) 4_575 . ?
O23 Ca4_10 O7_14 76.3(3) . . ?
O14_12 Ca4_10 O7_14 70.8(3) 4_575 . ?
O15_12 Ca4_10 O7_14 121.0(3) 4_575 . ?
O8_14 Ca4_10 O7_12 77.5(4) . 4_575 ?
O55 Ca4_10 O7_12 121.2(5) . 4_575 ?
O8_12 Ca4_10 O7_12 50.2(4) 4_575 4_575 ?
O23 Ca4_10 O7_12 149.4(3) . 4_575 ?
O14_12 Ca4_10 O7_12 86.5(3) 4_575 4_575 ?
O15_12 Ca4_10 O7_12 110.8(3) 4_575 4_575 ?
O7_14 Ca4_10 O7_12 73.4(3) . 4_575 ?
O8_14 Ca4_10 C6_14 29.1(3) . . ?
O55 Ca4_10 C6_14 121.1(5) . . ?
O8_12 Ca4_10 C6_14 119.5(4) 4_575 . ?
O23 Ca4_10 C6_14 81.6(3) . . ?
O14_12 Ca4_10 C6_14 92.8(3) 4_575 . ?
O15_12 Ca4_10 C6_14 142.9(4) 4_575 . ?
O7_14 Ca4_10 C6_14 22.1(2) . . ?
O7_12 Ca4_10 C6_14 71.9(4) 4_575 . ?
O8_14 Ca4_10 C13_12 145.2(4) . 4_575 ?
O55 Ca4_10 C13_12 116.0(5) . 4_575 ?
O8_12 Ca4_10 C13_12 92.0(4) 4_575 4_575 ?
O23 Ca4_10 C13_12 77.9(3) . 4_575 ?
O14_12 Ca4_10 C13_12 24.9(2) 4_575 4_575 ?
O15_12 Ca4_10 C13_12 26.9(3) 4_575 4_575 ?
O7_14 Ca4_10 C13_12 94.6(3) . 4_575 ?
O7_12 Ca4_10 C13_12 100.3(3) 4_575 4_575 ?
C6_14 Ca4_10 C13_12 116.7(4) . 4_575 ?
O8_14 Ca4_10 C6_12 95.6(4) . 4_575 ?
O55 Ca4_10 C6_12 102.7(5) . 4_575 ?
O8_12 Ca4_10 C6_12 24.7(3) 4_575 4_575 ?
O23 Ca4_10 C6_12 171.3(4) . 4_575 ?
O14_12 Ca4_10 C6_12 92.0(3) 4_575 4_575 ?
O15_12 Ca4_10 C6_12 95.3(4) 4_575 4_575 ?
O7_14 Ca4_10 C6_12 98.7(4) . 4_575 ?
O7_12 Ca4_10 C6_12 25.5(3) 4_575 4_575 ?
C6_14 Ca4_10 C6_12 96.5(4) . 4_575 ?
C13_12 Ca4_10 C6_12 95.6(4) 4_575 4_575 ?
O8_14 Ca4_10 Ca3_10 87.2(3) . . ?
O55 Ca4_10 Ca3_10 161.5(4) . . ?
O8_12 Ca4_10 Ca3_10 114.6(3) 4_575 . ?
O23 Ca4_10 Ca3_10 76.2(2) . . ?
O14_12 Ca4_10 Ca3_10 34.61(18) 4_575 . ?
O15_12 Ca4_10 Ca3_10 85.7(3) 4_575 . ?
O7_14 Ca4_10 Ca3_10 36.2(2) . . ?
O7_12 Ca4_10 Ca3_10 77.0(2) 4_575 . ?
C6_14 Ca4_10 Ca3_10 58.2(3) . . ?
C13_12 Ca4_10 Ca3_10 58.9(3) 4_575 . ?
C6_12 Ca4_10 Ca3_10 95.6(3) 4_575 . ?
O17 Ca5_10 O62_4 84.3(3) . . ?
O17 Ca5_10 O83 91.0(5) . . ?
O62_4 Ca5_10 O83 173.3(6) . . ?
O17 Ca5_10 O46 74.2(4) . . ?
O62_4 Ca5_10 O46 102.6(4) . . ?
O83 Ca5_10 O46 80.4(6) . . ?
O17 Ca5_10 O1A 141.1(6) . . ?
O62_4 Ca5_10 O1A 81.8(6) . . ?
O83 Ca5_10 O1A 104.8(7) . . ?
O46 Ca5_10 O1A 73.7(6) . . ?
O17 Ca5_10 O21_14 133.7(7) . . ?
O62_4 Ca5_10 O21_14 95.3(6) . . ?
O83 Ca5_10 O21_14 84.6(7) . . ?
O46 Ca5_10 O21_14 148.7(7) . . ?
O1A Ca5_10 O21_14 83.8(8) . . ?
O17 Ca5_10 O22_14 77.4(4) . . ?
O62_4 Ca5_10 O22_14 89.1(4) . . ?
O83 Ca5_10 O22_14 85.3(6) . . ?
O46 Ca5_10 O22_14 147.9(5) . . ?
O1A Ca5_10 O22_14 138.1(7) . . ?
O21_14 Ca5_10 O22_14 56.3(7) . . ?
O17 Ca5_10 C20_14 110.6(8) . . ?
O62_4 Ca5_10 C20_14 91.4(7) . . ?
O83 Ca5_10 C20_14 85.9(8) . . ?
O46 Ca5_10 C20_14 165.6(7) . . ?
O1A Ca5_10 C20_14 105.9(9) . . ?
O21_14 Ca5_10 C20_14 23.2(8) . . ?
O22_14 Ca5_10 C20_14 33.2(7) . . ?
O24 Ca6_10 O62_6 54(3) . 3_666 ?
O24 Ca6_10 O39_8 77(3) . . ?
O62_6 Ca6_10 O39_8 85.9(2) 3_666 . ?
O24 Ca6_10 O11_5 138(3) . . ?
O62_6 Ca6_10 O11_5 86.9(2) 3_666 . ?
O39_8 Ca6_10 O11_5 87.7(2) . . ?
O24 Ca6_10 O35 125(3) . . ?
O62_6 Ca6_10 O35 170.0(3) 3_666 . ?
O39_8 Ca6_10 O35 84.3(3) . . ?
O11_5 Ca6_10 O35 90.8(3) . . ?
O24 Ca6_10 O6 48(3) . . ?
O62_6 Ca6_10 O6 101.1(3) 3_666 . ?
O39_8 Ca6_10 O6 80.4(3) . . ?
O11_5 Ca6_10 O6 165.0(3) . . ?
O35 Ca6_10 O6 79.1(3) . . ?
O24 Ca6_10 O7_20 120(3) . . ?
O62_6 Ca6_10 O7_20 110.5(4) 3_666 . ?
O39_8 Ca6_10 O7_20 161.4(4) . . ?
O11_5 Ca6_10 O7_20 84.6(4) . . ?
O35 Ca6_10 O7_20 79.0(4) . . ?
O6 Ca6_10 O7_20 104.0(4) . . ?
O24 Ca6_10 O8_20 71(3) . . ?
O62_6 Ca6_10 O8_20 75.5(4) 3_666 . ?
O39_8 Ca6_10 O8_20 147.4(4) . . ?
O11_5 Ca6_10 O8_20 117.3(4) . . ?
O35 Ca6_10 O8_20 114.1(4) . . ?
O6 Ca6_10 O8_20 77.3(4) . . ?
O7_20 Ca6_10 O8_20 49.8(4) . . ?
O24 Ca6_10 C22_20 96(3) . . ?
O62_6 Ca6_10 C22_20 94.3(5) 3_666 . ?
O39_8 Ca6_10 C22_20 170.0(5) . . ?
O11_5 Ca6_10 C22_20 102.4(4) . . ?
O35 Ca6_10 C22_20 95.7(5) . . ?
O6 Ca6_10 C22_20 89.8(5) . . ?
O7_20 Ca6_10 C22_20 24.6(4) . . ?
O8_20 Ca6_10 C22_20 25.2(4) . . ?
O42_7 Ca7_10 O54 90.4(3) . . ?
O42_7 Ca7_10 O11_8 90.1(3) . . ?
O54 Ca7_10 O11_8 178.7(4) . . ?
O42_7 Ca7_10 O21 171.2(4) . . ?
O54 Ca7_10 O21 84.0(4) . . ?
O11_8 Ca7_10 O21 95.3(4) . . ?
O42_7 Ca7_10 O42_9 87.2(3) . . ?
O54 Ca7_10 O42_9 91.5(3) . . ?
O11_8 Ca7_10 O42_9 87.3(3) . . ?
O21 Ca7_10 O42_9 86.1(3) . . ?
O42_7 Ca7_10 O28 76.1(6) . . ?
O54 Ca7_10 O28 90.3(6) . . ?
O11_8 Ca7_10 O28 91.0(6) . . ?
O21 Ca7_10 O28 110.6(7) . . ?
O42_9 Ca7_10 O28 163.3(6) . . ?
O42_7 Ca7_10 O12 105.4(6) . . ?
O54 Ca7_10 O12 87.1(6) . . ?
O11_8 Ca7_10 O12 93.9(6) . . ?
O21 Ca7_10 O12 81.1(6) . . ?
O42_9 Ca7_10 O12 167.2(6) . . ?
O28 Ca7_10 O12 29.5(6) . . ?
O42_7 Ca7_10 O38 160.7(9) . . ?
O54 Ca7_10 O38 105.5(9) . . ?
O11_8 Ca7_10 O38 74.2(9) . . ?
O21 Ca7_10 O38 27.9(9) . . ?
O42_9 Ca7_10 O38 103.0(9) . . ?
O28 Ca7_10 O38 92.5(10) . . ?
O12 Ca7_10 O38 65.3(10) . . ?
O42_7 Ca7_10 O95 68.3(10) . . ?
O54 Ca7_10 O95 44.4(9) . . ?
O11_8 Ca7_10 O95 136.9(10) . . ?
O21 Ca7_10 O95 111.5(10) . . ?
O42_9 Ca7_10 O95 126.2(10) . . ?
O28 Ca7_10 O95 48.7(10) . . ?
O12 Ca7_10 O95 59.7(11) . . ?
O38 Ca7_10 O95 115.8(13) . . ?
O43_5 Ca8_10 O42_4 87.8(3) . . ?
O43_5 Ca8_10 O11_9 85.6(3) . . ?
O42_4 Ca8_10 O11_9 87.9(3) . . ?
O43_5 Ca8_10 O56 99.9(4) . . ?
O42_4 Ca8_10 O56 85.9(4) . . ?
O11_9 Ca8_10 O56 171.5(4) . . ?
O43_5 Ca8_10 O87 171.4(5) . . ?
O42_4 Ca8_10 O87 85.1(5) . . ?
O11_9 Ca8_10 O87 89.2(5) . . ?
O56 Ca8_10 O87 84.5(5) . . ?
O43_5 Ca8_10 O37 87.9(6) . . ?
O42_4 Ca8_10 O37 171.1(6) . . ?
O11_9 Ca8_10 O37 99.6(6) . . ?
O56 Ca8_10 O37 87.2(6) . . ?
O87 Ca8_10 O37 99.8(7) . . ?
O43_5 Ca8_10 O92 115.1(6) . . ?
O42_4 Ca8_10 O92 151.7(6) . . ?
O11_9 Ca8_10 O92 78.0(6) . . ?
O56 Ca8_10 O92 105.1(7) . . ?
O87 Ca8_10 O92 70.4(7) . . ?
O37 Ca8_10 O92 36.5(6) . . ?
O43_5 Ca8_10 O15 74.8(5) . . ?
O42_4 Ca8_10 O15 116.1(6) . . ?
O11_9 Ca8_10 O15 147.7(6) . . ?
O56 Ca8_10 O15 40.8(5) . . ?
O87 Ca8_10 O15 112.8(6) . . ?
O37 Ca8_10 O15 55.1(7) . . ?
O92 Ca8_10 O15 87.3(7) . . ?
O32 Ca9_10 O76 99.9(5) . . ?
O32 Ca9_10 O31_9 83.2(3) . . ?
O76 Ca9_10 O31_9 176.0(5) . . ?
O32 Ca9_10 O64 139.6(5) . . ?
O76 Ca9_10 O64 85.4(6) . . ?
O31_9 Ca9_10 O64 90.6(5) . . ?
O32 Ca9_10 O61 74.9(4) . . ?
O76 Ca9_10 O61 78.6(6) . . ?
O31_9 Ca9_10 O61 104.8(4) . . ?
O64 Ca9_10 O61 144.5(6) . . ?
O32 Ca9_10 O48 76.4(4) . . ?
O76 Ca9_10 O48 85.4(6) . . ?
O31_9 Ca9_10 O48 92.9(4) . . ?
O64 Ca9_10 O48 64.1(5) . . ?
O61 Ca9_10 O48 144.0(5) . . ?
O32 Ca9_10 O1 139.4(5) . . ?
O76 Ca9_10 O1 101.4(6) . . ?
O31_9 Ca9_10 O1 77.6(5) . . ?
O64 Ca9_10 O1 76.5(6) . . ?
O61 Ca9_10 O1 75.9(6) . . ?
O48 Ca9_10 O1 139.4(6) . . ?
O31 Ca10_10 O60 134.1(6) . . ?
O31 Ca10_10 O14 132.9(4) . . ?
O60 Ca10_10 O14 92.8(5) . . ?
N9_7 C1_11 C9_11 105.3(11) . . ?
N9_7 C1_11 C2_11 113.9(11) . . ?
C9_11 C1_11 C2_11 114.0(11) . . ?
N9_7 C1_11 C16_11 109.9(11) . . ?
C9_11 C1_11 C16_11 109.8(12) . . ?
C2_11 C1_11 C16_11 103.9(12) . . ?
O3_11 C2_11 C1_11 107.0(11) . . ?
C4_11 O3_11 C2_11 102.3(11) . . ?
O3_11 C4_11 C5_11 104.6(14) . . ?
C4_11 C5_11 C6_11 112.0(15) . . ?
O7_11 C6_11 O8_11 125(2) . . ?
O7_11 C6_11 C5_11 118.7(19) . . ?
O8_11 C6_11 C5_11 116.3(17) . . ?
O10_11 C9_11 C1_11 107.4(12) . . ?
C11_11 O10_11 C9_11 114.0(11) . . ?
O10_11 C11_11 C12_11 103.0(13) . . ?
C11_11 C12_11 C13_11 113.8(16) . . ?
O15_11 C13_11 O14_11 125(2) . . ?
O15_11 C13_11 C12_11 118(2) . . ?
O14_11 C13_11 C12_11 116(2) . . ?
O15_11 C13_11 Ca1_10 64.5(12) . . ?
O14_11 C13_11 Ca1_10 62.2(11) . . ?
C12_11 C13_11 Ca1_10 173.0(13) . . ?
C13_11 O14_11 Ca1_10 90.4(12) . . ?
C13_11 O15_11 Ca1_10 90.1(14) . . ?
O17_11 C16_11 C1_11 105.2(13) . . ?
C18_11 O17_11 C16_11 111.6(16) . . ?
O17_11 C18_11 C19_11 94(3) . . ?
C2_12 C1_12 N9_6 109.2(9) . . ?
C2_12 C1_12 C16_12 113.6(10) . . ?
N9_6 C1_12 C16_12 106.8(8) . . ?
C2_12 C1_12 C9_12 108.5(10) . . ?
N9_6 C1_12 C9_12 108.0(8) . . ?
C16_12 C1_12 C9_12 110.6(9) . . ?
O3_12 C2_12 C1_12 111.1(10) . . ?
C2_12 O3_12 C4_12 116.1(10) . . ?
O3_12 C4_12 C5_12 112.4(12) . . ?
C4_12 C5_12 C6_12 114.3(14) . . ?
O8_12 C6_12 O7_12 116(2) . . ?
O8_12 C6_12 C5_12 126.2(15) . . ?
O7_12 C6_12 C5_12 117.0(18) . . ?
O8_12 C6_12 Ca4_10 52.3(11) . 4_576 ?
O7_12 C6_12 Ca4_10 63.7(11) . 4_576 ?
C5_12 C6_12 Ca4_10 174.2(11) . 4_576 ?
C6_12 O7_12 Ca4_10 90.8(13) . 4_576 ?
C6_12 O8_12 Ca4_10 103.0(12) . 4_576 ?
O10_12 C9_12 C1_12 108.1(9) . . ?
C9_12 O10_12 C11_12 116.5(8) . . ?
O10_12 C11_12 C12_12 111.8(11) . . ?
C11_12 C12_12 C13_12 108.1(12) . . ?
O14_12 C13_12 O15_12 114.4(16) . . ?
O14_12 C13_12 C12_12 123.4(11) . . ?
O15_12 C13_12 C12_12 122.2(14) . . ?
O14_12 C13_12 Ca4_10 56.2(8) . 4_576 ?
O15_12 C13_12 Ca4_10 58.5(8) . 4_576 ?
C12_12 C13_12 Ca4_10 173.1(9) . 4_576 ?
C13_12 O14_12 Ca3_10 148.9(9) . 4_576 ?
C13_12 O14_12 Ca4_10 98.9(8) . 4_576 ?
Ca3_10 O14_12 Ca4_10 107.9(3) 4_576 4_576 ?
C13_12 O15_12 Ca4_10 94.6(9) . 4_576 ?
O17_12 C16_12 C1_12 108.0(8) . . ?
C16_12 O17_12 C18_12 112.3(7) . . ?
O17_12 C18_12 C19_12 111.6(10) . . ?
C18_12 C19_12 C20_12 113.5(15) . . ?
O22_12 C20_12 O21_12 126(2) . . ?
O22_12 C20_12 C19_12 122(2) . . ?
O21_12 C20_12 C19_12 110(2) . . ?
C16_13 C1_13 N40_6 114.9(10) . . ?
C16_13 C1_13 C9_13 105.3(12) . . ?
N40_6 C1_13 C9_13 108.7(9) . . ?
C16_13 C1_13 C2_13 112.6(10) . . ?
N40_6 C1_13 C2_13 104.2(9) . . ?
C9_13 C1_13 C2_13 111.2(11) . . ?
O3_13 C2_13 C1_13 107.2(11) . . ?
C2_13 O3_13 C4_13 111.5(10) . . ?
O3_13 C4_13 C5_13 108.6(11) . . ?
C4_13 C5_13 C6_13 115.3(11) . . ?
O8_13 C6_13 O7_13 123.4(14) . . ?
O8_13 C6_13 C5_13 123.3(15) . . ?
O7_13 C6_13 C5_13 113.3(16) . . ?
O8_13 C6_13 Ca3_10 64.9(8) . . ?
O7_13 C6_13 Ca3_10 60.0(7) . . ?
C5_13 C6_13 Ca3_10 164.7(10) . . ?
C6_13 O7_13 Ca3_10 92.7(9) . . ?
C6_13 O8_13 Ca3_10 89.0(9) . . ?
O10_13 C9_13 C1_13 109.3(10) . . ?
C11_13 O10_13 C9_13 115.9(13) . . ?
O10_13 C11_13 C12_13 104(2) . . ?
C13_13 C12_13 C11_13 110(2) . . ?
O14_13 C13_13 O15_13 88(2) . . ?
O14_13 C13_13 C12_13 126(4) . . ?
O15_13 C13_13 C12_13 132(3) . . ?
C13_13 O14_13 O15_13 50.0(17) . . ?
C13_13 O14_13 Ca1_10 169(3) . . ?
O15_13 O14_13 Ca1_10 122.4(10) . . ?
C13_13 O15_13 O14_13 42.3(14) . . ?
O17_13 C16_13 C1_13 111.7(11) . . ?
C16_13 O17_13 C18_13 111.3(10) . . ?
O17_13 C18_13 C19_13 107.7(11) . . ?
C20_13 C19_13 C18_13 107.2(13) . . ?
O21_13 C20_13 O22_13 118(2) . . ?
O21_13 C20_13 C19_13 118.4(16) . . ?
O22_13 C20_13 C19_13 123.2(18) . . ?
C16_14 C1_14 C2_14 113(3) . . ?
C16_14 C1_14 N9_4 115(3) . . ?
C2_14 C1_14 N9_4 111(3) . . ?
C16_14 C1_14 C9_14 118(3) . . ?
C2_14 C1_14 C9_14 86(2) . . ?
N9_4 C1_14 C9_14 110(3) . . ?
C16_14 C1_14 O10_14 89(2) . . ?
C2_14 C1_14 O10_14 125(2) . . ?
N9_4 C1_14 O10_14 102(2) . . ?
C9_14 C1_14 O10_14 40.8(11) . . ?
C1_14 C2_14 O3_14 104(2) . . ?
C1_14 C2_14 C9_14 50.0(11) . . ?
O3_14 C2_14 C9_14 84.6(12) . . ?
C4_14 O3_14 C2_14 108.0(11) . . ?
O3_14 C4_14 C5_14 98.8(11) . . ?
C6_14 C5_14 C4_14 106.2(11) . . ?
O7_14 C6_14 O8_14 119.6(13) . . ?
O7_14 C6_14 C5_14 134.3(14) . . ?
O8_14 C6_14 C5_14 105.7(12) . . ?
O7_14 C6_14 Ca4_10 65.5(8) . . ?
O8_14 C6_14 Ca4_10 54.5(7) . . ?
C5_14 C6_14 Ca4_10 156.8(10) . . ?
C6_14 O7_14 Ca3_10 163.6(10) . . ?
C6_14 O7_14 Ca4_10 92.4(9) . . ?
Ca3_10 O7_14 Ca4_10 102.6(3) . . ?
C6_14 O8_14 Ca4_10 96.4(8) . . ?
O10_14 C9_14 C1_14 89(2) . . ?
O10_14 C9_14 C2_14 131(2) . . ?
C1_14 C9_14 C2_14 44.2(14) . . ?
C9_14 O10_14 C12_14 122.3(19) . . ?
C9_14 O10_14 C1_14 49.9(13) . . ?
C12_14 O10_14 C1_14 172(2) . . ?
C12_14 C11_14 C13_14 162(3) . . ?
O10_14 C12_14 C11_14 160(3) . . ?
O15_14 C13_14 O14_14 134(3) . . ?
O15_14 C13_14 C11_14 139(3) . . ?
O14_14 C13_14 C11_14 84.1(17) . . ?
O17_14 C16_14 C1_14 106(2) . . ?
C16_14 O17_14 C18_14 122(2) . . ?
O17_14 C18_14 C19_14 111(3) . . ?
C18_14 C19_14 C20_14 90(3) . . ?
O21_14 C20_14 O22_14 119(3) . . ?
O21_14 C20_14 C19_14 146(4) . . ?
O22_14 C20_14 C19_14 92(2) . . ?
O21_14 C20_14 Ca5_10 57(2) . . ?
O22_14 C20_14 Ca5_10 61.9(13) . . ?
C19_14 C20_14 Ca5_10 152(2) . . ?
C20_14 O21_14 Ca5_10 100(3) . . ?
C20_14 O22_14 Ca5_10 84.9(16) . . ?
N9_9 C1_15 C10_15 119(2) . . ?
N9_9 C1_15 C2_15 94(2) . . ?
C10_15 C1_15 C2_15 109(3) . . ?
N9_9 C1_15 C6_15 110(2) . . ?
C10_15 C1_15 C6_15 114(3) . . ?
C2_15 C1_15 C6_15 109(3) . . ?
O3_15 C2_15 C1_15 133(4) . . ?
O7_15 C6_15 C1_15 131(4) . . ?
O11_15 C10_15 C1_15 118(2) . . ?
C13_17 C1_17 C2_17 114.7(18) . . ?
C13_17 C1_17 N40_4 106.5(17) . . ?
C2_17 C1_17 N40_4 101.8(15) . . ?
C13_17 C1_17 C9_17 116.6(17) . . ?
C2_17 C1_17 C9_17 105.1(16) . . ?
N40_4 C1_17 C9_17 111.2(14) . . ?
C1_17 C2_17 O3_17 108.6(16) . . ?
C4_17 O3_17 C2_17 115.9(17) . . ?
O3_17 C4_17 C5_17 84(2) . . ?
C4_17 C5_17 C6_17 132(3) . . ?
O7_17 C6_17 O8_17 133(3) . . ?
O7_17 C6_17 C5_17 118(2) . . ?
O8_17 C6_17 C5_17 107(2) . . ?
O10_17 C9_17 C1_17 98.5(14) . . ?
C9_17 O10_17 C11_17 106(2) . . ?
O10_17 C11_17 C12_17 149(6) . . ?
O14_17 C13_17 C1_17 111.9(19) . . ?
C13_17 O14_17 C15_17 124(2) . . ?
C6_18 C1_18 C10_18 112(2) . . ?
C6_18 C1_18 C2_18 113(2) . . ?
C10_18 C1_18 C2_18 113(2) . . ?
C6_18 C1_18 N9_8 111.7(18) . . ?
C10_18 C1_18 N9_8 103.5(17) . . ?
C2_18 C1_18 N9_8 103.1(19) . . ?
C1_18 C2_18 O3_18 118(3) . . ?
O7_18 C6_18 C1_18 121(2) . . ?
O12_18 C10_18 C1_18 121(2) . . ?
C10_18 O12_18 C13_18 148(3) . . ?
O12_18 C13_18 C14_18 158(7) . . ?
C16_18 C14_18 C13_18 134(8) . . ?
N9_5 C1_20 C9_20 109.0(12) . . ?
N9_5 C1_20 C2_20 103.1(13) . . ?
C9_20 C1_20 C2_20 120.9(14) . . ?
N9_5 C1_20 C13_20 112.2(12) . . ?
C9_20 C1_20 C13_20 107.1(13) . . ?
C2_20 C1_20 C13_20 104.4(14) . . ?
O3_20 C2_20 C1_20 102.4(15) . . ?
C4_20 O3_20 C2_20 103.5(18) . . ?
O3_20 C4_20 C21_20 109(3) . . ?
C22_20 O7_20 Ca6_10 83.9(12) . . ?
C22_20 O8_20 Ca6_10 79.8(12) . . ?
C1_20 C9_20 O10_20 108.9(13) . . ?
C11_20 O10_20 C9_20 121(2) . . ?
O10_20 C11_20 C12_20 109(3) . . ?
C1_20 C13_20 O14_20 108.0(15) . . ?
C4_20 C21_20 C22_20 112(2) . . ?
O7_20 C22_20 O8_20 146(2) . . ?
O7_20 C22_20 C21_20 103.3(18) . . ?
O8_20 C22_20 C21_20 110.5(18) . . ?
O7_20 C22_20 Ca6_10 71.5(12) . . ?
O8_20 C22_20 Ca6_10 74.9(12) . . ?
C21_20 C22_20 Ca6_10 163.6(11) . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.066



