# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sss_fdp3d2_0ma_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2383895'
loop_
_audit_author_name
_audit_author_address
'Sean S. Sebastian'
;Department of Chemistry, University of Cologne
Germany
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Hacac@UoC-9(Ca)
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H55 Ca5 F9 O27'
_chemical_formula_weight         1975.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   31.5957(19)
_cell_length_b                   16.8364(9)
_cell_length_c                   28.2441(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15024.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9116
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      71.73

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.873
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.066
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4419
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            190537
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         72.691
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15105
_reflns_number_gt                13825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.996

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+18.8719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.121(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15103
_refine_ls_number_parameters     820
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.750000 -0.10214(8) 0.58046(6) 0.0456(3) Uani 1 2 d S T P . .
Ca2 Ca 0.64733(3) 0.89732(6) 0.51865(4) 0.0450(2) Uani 1 1 d . . . . .
Ca3 Ca 0.44148(3) 0.52791(5) 0.05127(4) 0.0364(2) Uani 1 1 d . . . . .
O1 O 0.750000 -0.0941(8) 0.6645(4) 0.127(4) Uani 1 2 d S T P A .
O2 O 0.6319(2) 0.8364(5) 0.4439(3) 0.125(3) Uani 1 1 d . . . . .
C1_1 C 0.500000 0.500000 0.3534(3) 0.0513(17) Uani 1 2 d S T P . .
C2_1 C 0.50462(19) 0.5683(3) 0.3793(2) 0.0493(12) Uani 1 1 d . . . . .
C3_1 C 0.50437(18) 0.5725(3) 0.42900(19) 0.0464(11) Uani 1 1 d . . . . .
C4_1 C 0.500000 0.500000 0.4515(3) 0.0452(16) Uani 1 2 d S T P . .
C10_1 C 0.500000 0.500000 0.3004(3) 0.0517(17) Uani 1 2 d S T P . .
C11_1 C 0.4744(3) 0.5494(6) 0.2753(3) 0.087(3) Uani 1 1 d . . . . .
H11_1 H 0.455742 0.583860 0.291777 0.105 Uiso 1 1 calc R U . . .
C12_1 C 0.4750(2) 0.5507(5) 0.2265(2) 0.079(2) Uani 1 1 d . . . . .
H12_1 H 0.457588 0.587594 0.210062 0.095 Uiso 1 1 calc R U . . .
C13_1 C 0.500000 0.500000 0.2017(3) 0.0410(15) Uani 1 2 d S T P . .
C16_1 C 0.500000 0.500000 0.1481(2) 0.0348(13) Uani 1 2 d S T P . .
C20_1 C 0.51236(16) 0.6472(3) 0.45487(18) 0.0414(10) Uani 1 1 d . . . . .
C21_1 C 0.54687(18) 0.6544(3) 0.4844(2) 0.0510(13) Uani 1 1 d . . . . .
H21_1 H 0.565033 0.610276 0.489662 0.061 Uiso 1 1 calc R U . . .
C22_1 C 0.55495(18) 0.7276(3) 0.5066(2) 0.0521(13) Uani 1 1 d . . . . .
H22_1 H 0.579526 0.733701 0.525675 0.062 Uiso 1 1 calc R U . . .
C23_1 C 0.52729(14) 0.7908(3) 0.50099(18) 0.0398(10) Uani 1 1 d . . . . .
C24_1 C 0.49159(14) 0.7825(3) 0.47296(19) 0.0431(11) Uani 1 1 d . . . . .
H24_1 H 0.472186 0.825276 0.469815 0.052 Uiso 1 1 calc R U . . .
C25_1 C 0.48419(17) 0.7105(3) 0.4492(2) 0.0481(12) Uani 1 1 d . . . . .
H25_1 H 0.460124 0.704858 0.429309 0.058 Uiso 1 1 calc R U . . .
C26_1 C 0.53723(15) 0.8693(3) 0.5225(2) 0.0444(11) Uani 1 1 d . . . . .
F2_1 F 0.51036(12) 0.63787(17) 0.35566(11) 0.0557(8) Uani 1 1 d . . . . .
F4_1 F 0.500000 0.500000 0.49901(15) 0.0525(10) Uani 1 2 d S T P . .
O161_1 O 0.46724(12) 0.5262(2) 0.12753(13) 0.0499(9) Uani 1 1 d . . . . .
O261_1 O 0.57464(10) 0.88724(19) 0.53058(15) 0.0464(9) Uani 1 1 d . . . . .
O262_1 O 0.50752(10) 0.9175(2) 0.53177(15) 0.0539(10) Uani 1 1 d . . . . .
C1_4 C 0.750000 0.8888(5) 0.4738(3) 0.0523(19) Uani 1 2 d S T P . .
C2_4 C 0.750000 0.8796(16) 0.4207(5) 0.143(8) Uani 1 2 d S T P . .
H2AA_4 H 0.760086 0.826309 0.412418 0.215 Uiso 0.5 1 calc R U P . .
H2AB_4 H 0.768728 0.919462 0.406629 0.215 Uiso 0.5 1 calc R U P . .
H2AC_4 H 0.721186 0.886855 0.408655 0.215 Uiso 0.5 1 calc R U P . .
O1_4 O 0.71623(13) 0.8932(4) 0.4949(2) 0.0869(17) Uani 1 1 d . . . . .
C1_5 C 0.3738(3) 0.7292(7) 0.0145(4) 0.106(3) Uani 1 1 d . . . . .
H1A_5 H 0.350278 0.761523 0.026202 0.160 Uiso 1 1 calc R U . . .
H1B_5 H 0.364210 0.674508 0.009558 0.160 Uiso 1 1 calc R U . . .
H1C_5 H 0.384004 0.751135 -0.015617 0.160 Uiso 1 1 calc R U . . .
C2_5 C 0.4102(3) 0.7300(4) 0.0511(3) 0.0746(19) Uani 1 1 d . . . . .
C3_5 C 0.4256(4) 0.8046(4) 0.0636(4) 0.095(3) Uani 1 1 d . . . . .
H3A_5 H 0.433690 0.832260 0.034053 0.114 Uiso 1 1 calc R U . . .
H3B_5 H 0.401885 0.834758 0.077723 0.114 Uiso 1 1 calc R U . . .
C4_5 C 0.4583(5) 0.8097(5) 0.0933(4) 0.105(4) Uani 1 1 d . . . . .
C5_5 C 0.4803(7) 0.8888(7) 0.1100(6) 0.176(8) Uani 1 1 d . . . . .
H5A_5 H 0.470047 0.933263 0.090767 0.263 Uiso 1 1 calc R U . . .
H5B_5 H 0.511004 0.883872 0.106402 0.263 Uiso 1 1 calc R U . . .
H5C_5 H 0.473439 0.898582 0.143385 0.263 Uiso 1 1 calc R U . . .
O2_5 O 0.42580(13) 0.6638(2) 0.06351(15) 0.0537(9) Uani 1 1 d . . . . .
O4_5 O 0.4789(3) 0.7474(5) 0.1122(3) 0.109(2) Uani 1 1 d . . . . .
C1_2 C 0.6511(6) 0.3298(9) 0.6857(6) 0.055(3) Uani 0.582(4) 1 d . U P A 1
C2_2 C 0.6565(5) 0.3996(9) 0.6609(6) 0.055(3) Uani 0.582(4) 1 d . U P A 1
C3_2 C 0.6531(5) 0.4725(9) 0.6793(6) 0.060(3) Uani 0.582(4) 1 d . U P A 1
C4_2 C 0.6430(6) 0.4759(8) 0.7280(6) 0.061(4) Uani 0.582(4) 1 d . U P A 1
C5_2 C 0.6394(7) 0.4117(9) 0.7570(8) 0.057(4) Uani 0.582(4) 1 d . U P A 1
C6_2 C 0.6456(9) 0.3388(9) 0.7352(10) 0.058(3) Uani 0.582(4) 1 d . U P A 1
F2_2 F 0.6636(2) 0.3961(4) 0.6127(2) 0.0546(13) Uani 0.582(4) 1 d . U P A 1
F4_2 F 0.6366(8) 0.5503(11) 0.7484(11) 0.088(5) Uani 0.582(4) 1 d . U P A 1
F6_2 F 0.6396(17) 0.2721(17) 0.7615(15) 0.072(5) Uani 0.582(4) 1 d . U P A 1
C10_2 C 0.6533(4) 0.2513(8) 0.6621(5) 0.048(3) Uani 0.582(4) 1 d . . P A 1
C11_2 C 0.6874(3) 0.2341(6) 0.6299(4) 0.049(2) Uani 0.582(4) 1 d . U P A 1
H11_2 H 0.708195 0.273517 0.623739 0.059 Uiso 0.582(4) 1 calc R U P A 1
C12_2 C 0.6904(2) 0.1622(6) 0.6080(4) 0.0439(19) Uani 0.582(4) 1 d . U P A 1
H12_2 H 0.713259 0.151786 0.586988 0.053 Uiso 0.582(4) 1 calc R U P A 1
C13_2 C 0.6601(5) 0.1040(8) 0.6162(5) 0.041(3) Uani 0.582(4) 1 d . U P A 1
C14_2 C 0.6303(4) 0.1172(12) 0.6506(8) 0.033(2) Uani 0.582(4) 1 d . U P A 1
H14_2 H 0.612257 0.074463 0.659432 0.040 Uiso 0.582(4) 1 calc R U P A 1
C15_2 C 0.62527(17) 0.1860(3) 0.6720(2) 0.0454(11) Uani 0.582(4) 1 d . U P A 1
H15_2 H 0.602931 0.192672 0.694147 0.054 Uiso 0.582(4) 1 calc R U P A 1
O161_2 O 0.6268(8) -0.0058(11) 0.5824(11) 0.038(3) Uani 0.582(4) 1 d . U P A 1
C16_2 C 0.6626(6) 0.0257(7) 0.5924(7) 0.042(2) Uani 0.582(4) 1 d . U P A 1
O162_2 O 0.6966(3) -0.0004(5) 0.5751(3) 0.047(2) Uani 0.582(4) 1 d . U P A 1
C20_2 C 0.6562(6) 0.5482(10) 0.6505(7) 0.061(4) Uani 0.582(4) 1 d . U P A 1
C21_2 C 0.6793(4) 0.6159(6) 0.6667(5) 0.066(3) Uani 0.582(4) 1 d . U P A 1
H21_2 H 0.691623 0.614260 0.697354 0.080 Uiso 0.582(4) 1 calc R U P A 1
C22_2 C 0.6844(4) 0.6837(6) 0.6398(5) 0.0613(19) Uani 0.582(4) 1 d . U P A 1
H22_2 H 0.701464 0.726288 0.650928 0.074 Uiso 0.582(4) 1 calc R U P A 1
C23_2 C 0.6644(4) 0.6885(8) 0.5968(5) 0.060(3) Uani 0.582(4) 1 d . U P A 1
C24_2 C 0.6413(4) 0.6263(7) 0.5814(6) 0.068(3) Uani 0.582(4) 1 d . U P A 1
H24_2 H 0.627912 0.629340 0.551328 0.081 Uiso 0.582(4) 1 calc R U P A 1
C25_2 C 0.6366(4) 0.5584(7) 0.6082(6) 0.070(3) Uani 0.582(4) 1 d . U P A 1
H25_2 H 0.618810 0.517232 0.596669 0.084 Uiso 0.582(4) 1 calc R U P A 1
C26_2 C 0.6682(4) 0.7647(6) 0.5670(5) 0.056(2) Uani 0.582(4) 1 d . U P A 1
O261_2 O 0.6829(2) 0.8236(4) 0.5842(3) 0.0632(15) Uani 0.582(4) 1 d . U P A 1
O262_2 O 0.6524(2) 0.7601(4) 0.5259(4) 0.0652(19) Uani 0.582(4) 1 d . U P A 1
C30_2 C 0.6352(3) 0.4106(4) 0.8108(3) 0.0694(17) Uani 0.582(4) 1 d . U P A 1
C31_2 C 0.6608(3) 0.4586(4) 0.8373(3) 0.0761(19) Uani 0.582(4) 1 d . U P A 1
H31_2 H 0.685339 0.480393 0.822962 0.091 Uiso 0.582(4) 1 calc R U P A 1
C32_2 C 0.6527(13) 0.4759(18) 0.8819(9) 0.063(4) Uani 0.582(4) 1 d . U P A 1
H32_2 H 0.671155 0.508849 0.899856 0.075 Uiso 0.582(4) 1 calc R U P A 1
C33_2 C 0.6128(9) 0.4410(16) 0.9034(11) 0.058(6) Uani 0.582(4) 1 d . U P A 1
C34_2 C 0.5913(12) 0.395(2) 0.8777(17) 0.061(5) Uani 0.582(4) 1 d . U P A 1
H34_2 H 0.568061 0.368587 0.892061 0.074 Uiso 0.582(4) 1 calc R U P A 1
C35_2 C 0.5988(2) 0.3801(4) 0.8309(3) 0.0708(17) Uani 0.582(4) 1 d . U P A 1
H35_2 H 0.579497 0.349585 0.812620 0.085 Uiso 0.582(4) 1 calc R U P A 1
C36_2 C 0.6025(8) 0.4479(10) 0.9566(10) 0.048(4) Uani 0.582(4) 1 d . U P A 1
O361_2 O 0.5685(8) 0.4353(6) 0.9716(8) 0.051(2) Uani 0.582(4) 1 d . U P A 1
O362_2 O 0.6320(5) 0.4757(5) 0.9838(5) 0.0535(19) Uani 0.582(4) 1 d . U P A 1
C3_3 C 0.6664(8) 0.4486(13) 0.6844(9) 0.058(4) Uani 0.418(4) 1 d . U P A 2
C4_3 C 0.6562(9) 0.4532(14) 0.7288(10) 0.066(5) Uani 0.418(4) 1 d . U P A 2
C5_3 C 0.6474(10) 0.3898(15) 0.7581(13) 0.064(5) Uani 0.418(4) 1 d . U P A 2
C6_3 C 0.6502(14) 0.3178(17) 0.7407(15) 0.058(3) Uani 0.418(4) 1 d . U P A 2
C1_3 C 0.6613(8) 0.3059(12) 0.6933(8) 0.051(4) Uani 0.418(4) 1 d . U P A 2
C2_3 C 0.6682(7) 0.3740(11) 0.6675(8) 0.053(4) Uani 0.418(4) 1 d . U P A 2
F4_3 F 0.6488(12) 0.5322(17) 0.7489(16) 0.088(5) Uani 0.418(4) 1 d . . P A 2
F6_3 F 0.643(2) 0.255(3) 0.768(2) 0.072(5) Uani 0.418(4) 1 d . U P A 2
F2_3 F 0.6768(3) 0.3640(5) 0.6209(3) 0.0546(13) Uani 0.418(4) 1 d . U P A 2
C20_3 C 0.6706(9) 0.5246(12) 0.6552(9) 0.062(5) Uani 0.418(4) 1 d . U P A 2
C21_3 C 0.7072(6) 0.5461(8) 0.6337(6) 0.064(3) Uani 0.418(4) 1 d . U P A 2
H21_3 H 0.729706 0.508837 0.632085 0.076 Uiso 0.418(4) 1 calc R U P A 2
C22_3 C 0.7123(5) 0.6166(8) 0.6152(6) 0.0613(19) Uani 0.418(4) 1 d . U P A 2
H22_3 H 0.740219 0.634366 0.608382 0.074 Uiso 0.418(4) 1 calc R U P A 2
C23_3 C 0.6795(6) 0.6649(10) 0.6053(8) 0.056(4) Uani 0.418(4) 1 d . U P A 2
C24_3 C 0.6382(5) 0.6420(9) 0.6151(7) 0.064(3) Uani 0.418(4) 1 d . U P A 2
H24_3 H 0.614761 0.672311 0.604352 0.076 Uiso 0.418(4) 1 calc R U P A 2
C25_3 C 0.6326(7) 0.5737(9) 0.6411(8) 0.062(4) Uani 0.418(4) 1 d . U P A 2
H25_3 H 0.604944 0.557506 0.650139 0.075 Uiso 0.418(4) 1 calc R U P A 2
O261_3 O 0.7201(3) 0.7786(5) 0.5835(5) 0.0632(15) Uani 0.418(4) 1 d . U P A 2
C26_3 C 0.6854(5) 0.7456(8) 0.5839(7) 0.056(2) Uani 0.418(4) 1 d . U P A 2
O262_3 O 0.6521(4) 0.7766(8) 0.5611(6) 0.0652(19) Uani 0.418(4) 1 d . U P A 2
C30_3 C 0.6352(3) 0.4106(4) 0.8108(3) 0.0694(17) Uani 0.418(4) 1 d . U P A 2
C31_3 C 0.6608(3) 0.4586(4) 0.8373(3) 0.0761(19) Uani 0.418(4) 1 d . U P A 2
H31_3 H 0.682820 0.488815 0.823272 0.091 Uiso 0.418(4) 1 calc R U P A 2
C32_3 C 0.6521(19) 0.461(3) 0.8912(15) 0.063(4) Uani 0.418(4) 1 d . U P A 2
H32_3 H 0.672190 0.485297 0.911830 0.075 Uiso 0.418(4) 1 calc R U P A 2
C33_3 C 0.6192(13) 0.433(3) 0.9075(12) 0.054(6) Uani 0.418(4) 1 d . U P A 2
C34_3 C 0.5868(16) 0.387(3) 0.876(2) 0.056(6) Uani 0.418(4) 1 d . U P A 2
H34_3 H 0.560991 0.365622 0.887927 0.067 Uiso 0.418(4) 1 calc R U P A 2
C35_3 C 0.5988(2) 0.3801(4) 0.8309(3) 0.0708(17) Uani 0.418(4) 1 d . U P A 2
H35_3 H 0.580455 0.351415 0.810457 0.085 Uiso 0.418(4) 1 calc R U P A 2
O361_3 O 0.5684(12) 0.4578(11) 0.9680(12) 0.051(2) Uani 0.418(4) 1 d . U P A 2
C36_3 C 0.6075(11) 0.4672(14) 0.9545(14) 0.048(5) Uani 0.418(4) 1 d . U P A 2
O362_3 O 0.6366(7) 0.5006(7) 0.9777(8) 0.0535(19) Uani 0.418(4) 1 d . U P A 2
C10_3 C 0.6627(6) 0.2273(11) 0.6730(7) 0.045(4) Uani 0.418(4) 1 d . U P A 2
C11_3 C 0.6983(4) 0.1981(8) 0.6534(6) 0.051(3) Uani 0.418(4) 1 d . U P A 2
H11_3 H 0.723731 0.228358 0.653047 0.061 Uiso 0.418(4) 1 calc R U P A 2
C12_3 C 0.6968(4) 0.1217(9) 0.6336(5) 0.053(3) Uani 0.418(4) 1 d . U P A 2
H12_3 H 0.722613 0.098323 0.623325 0.064 Uiso 0.418(4) 1 calc R U P A 2
C13_3 C 0.6614(7) 0.0803(12) 0.6285(7) 0.041(4) Uani 0.418(4) 1 d . U P A 2
C14_3 C 0.6206(7) 0.1079(19) 0.6467(12) 0.033(2) Uani 0.418(4) 1 d . . P A 2
H14_3 H 0.594641 0.080201 0.643063 0.040 Uiso 0.418(4) 1 calc R U P A 2
C15_3 C 0.62527(17) 0.1860(3) 0.6720(2) 0.0454(11) Uani 0.418(4) 1 d . U P A 2
H15_3 H 0.601389 0.207602 0.687860 0.054 Uiso 0.418(4) 1 calc R U P A 2
O161_3 O 0.6921(3) -0.0324(6) 0.5860(5) 0.039(2) Uani 0.418(4) 1 d . U P A 2
C16_3 C 0.6577(9) 0.0025(11) 0.5981(10) 0.042(2) Uani 0.418(4) 1 d . U P A 2
O162_3 O 0.6218(12) -0.0227(17) 0.5862(16) 0.038(3) Uani 0.418(4) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O161_3 2.178(9) . ?
Ca1 O161_3 2.178(9) 4_655 ?
Ca1 O261_3 2.221(9) 1_545 ?
Ca1 O261_3 2.221(9) 4_645 ?
Ca1 O1 2.376(10) . ?
Ca1 O162_2 2.410(8) . ?
Ca1 O162_2 2.410(8) 4_655 ?
Ca1 O261_2 2.464(6) 1_545 ?
Ca1 O261_2 2.464(6) 4_645 ?
Ca1 O1_4 2.644(7) 1_545 ?
Ca1 O1_4 2.644(7) 4_645 ?
Ca1 C1_4 3.015(8) 1_545 ?
Ca2 O362_3 2.098(18) 7_464 ?
Ca2 O1_4 2.280(4) . ?
Ca2 O262_2 2.326(7) . ?
Ca2 O261_1 2.327(3) . ?
Ca2 O262_3 2.365(13) . ?
Ca2 O2 2.398(6) . ?
Ca2 O362_2 2.403(10) 7_464 ?
Ca2 O162_3 2.47(4) 1_565 ?
Ca2 O261_2 2.496(8) . ?
Ca2 O161_2 2.51(3) 1_565 ?
Ca2 O161_3 2.649(11) 1_565 ?
Ca2 C26_2 2.699(13) . ?
Ca3 O161_1 2.303(4) . ?
Ca3 O262_1 2.346(3) 7_464 ?
Ca3 O361_2 2.36(2) 2_664 ?
Ca3 O2_5 2.366(4) . ?
Ca3 O361_3 2.39(3) 2_664 ?
Ca3 O162_3 2.39(4) 8_554 ?
Ca3 O161_2 2.40(3) 8_554 ?
Ca3 O261_1 2.492(3) 8_544 ?
Ca3 O262_1 2.521(4) 8_544 ?
Ca3 C26_1 2.871(5) 8_544 ?
Ca3 O362_2 3.003(14) 2_664 ?
Ca3 C36_2 3.04(3) 2_664 ?
C1_1 C2_1 1.371(7) . ?
C1_1 C2_1 1.371(7) 2_665 ?
C1_1 C10_1 1.496(12) . ?
C2_1 F2_1 1.361(6) . ?
C2_1 C3_1 1.406(8) . ?
C3_1 C4_1 1.383(6) . ?
C3_1 C20_1 1.476(7) . ?
C4_1 F4_1 1.343(9) . ?
C10_1 C11_1 1.359(8) . ?
C10_1 C11_1 1.359(8) 2_665 ?
C11_1 C12_1 1.377(10) . ?
C12_1 C13_1 1.360(7) . ?
C13_1 C16_1 1.513(10) . ?
C16_1 O161_1 1.266(5) . ?
C16_1 O161_1 1.266(5) 2_665 ?
C20_1 C21_1 1.378(8) . ?
C20_1 C25_1 1.398(8) . ?
C21_1 C22_1 1.407(7) . ?
C22_1 C23_1 1.387(7) . ?
C23_1 C24_1 1.385(7) . ?
C23_1 C26_1 1.487(7) . ?
C24_1 C25_1 1.405(8) . ?
C26_1 O261_1 1.241(6) . ?
C26_1 O262_1 1.268(6) . ?
C1_4 O1_4 1.223(6) 4_655 ?
C1_4 O1_4 1.223(6) . ?
C1_4 C2_4 1.508(16) . ?
C1_5 C2_5 1.547(13) . ?
C2_5 O2_5 1.268(8) . ?
C2_5 C3_5 1.392(11) . ?
C3_5 C4_5 1.332(16) . ?
C4_5 O4_5 1.345(14) . ?
C4_5 C5_5 1.575(16) . ?
C1_2 C2_2 1.379(18) . ?
C1_2 C6_2 1.42(3) . ?
C1_2 C10_2 1.48(2) . ?
C2_2 C3_2 1.339(18) . ?
C2_2 F2_2 1.380(17) . ?
C3_2 C4_2 1.41(2) . ?
C3_2 C20_2 1.52(2) . ?
C4_2 C5_2 1.36(2) . ?
C4_2 F4_2 1.393(18) . ?
C5_2 C6_2 1.389(19) . ?
C5_2 C30_2 1.53(2) . ?
C6_2 F6_2 1.36(3) . ?
C10_2 C15_2 1.440(16) . ?
C10_2 C11_2 1.440(17) . ?
C11_2 C12_2 1.363(13) . ?
C12_2 C13_2 1.389(17) . ?
C13_2 C14_2 1.37(3) . ?
C13_2 C16_2 1.48(2) . ?
C14_2 C15_2 1.32(2) . ?
O161_2 C16_2 1.28(2) . ?
C16_2 O162_2 1.258(18) . ?
C20_2 C25_2 1.36(2) . ?
C20_2 C21_2 1.429(17) . ?
C21_2 C22_2 1.380(16) . ?
C22_2 C23_2 1.37(2) . ?
C23_2 C24_2 1.349(18) . ?
C23_2 C26_2 1.540(19) . ?
C24_2 C25_2 1.379(18) . ?
C26_2 O261_2 1.198(13) . ?
C26_2 O262_2 1.264(19) . ?
C30_2 C31_2 1.365(10) . ?
C30_2 C35_2 1.381(10) . ?
C31_2 C32_2 1.32(3) . ?
C32_2 C33_2 1.52(5) . ?
C33_2 C34_2 1.26(5) . ?
C33_2 C36_2 1.54(4) . ?
C34_2 C35_2 1.37(5) . ?
C36_2 O361_2 1.17(3) . ?
C36_2 O362_2 1.29(3) . ?
C3_3 C4_3 1.30(4) . ?
C3_3 C2_3 1.35(3) . ?
C3_3 C20_3 1.53(3) . ?
C4_3 C5_3 1.38(4) . ?
C4_3 F4_3 1.47(3) . ?
C5_3 C6_3 1.31(3) . ?
C5_3 C30_3 1.58(4) . ?
C6_3 F6_3 1.32(4) . ?
C6_3 C1_3 1.40(4) . ?
C1_3 C2_3 1.38(2) . ?
C1_3 C10_3 1.44(3) . ?
C2_3 F2_3 1.35(2) . ?
C20_3 C21_3 1.36(3) . ?
C20_3 C25_3 1.51(3) . ?
C21_3 C22_3 1.31(2) . ?
C22_3 C23_3 1.35(3) . ?
C23_3 C24_3 1.39(2) . ?
C23_3 C26_3 1.50(2) . ?
C24_3 C25_3 1.38(2) . ?
O261_3 C26_3 1.230(17) . ?
C26_3 O262_3 1.338(19) . ?
C30_3 C31_3 1.365(10) . ?
C30_3 C35_3 1.381(10) . ?
C31_3 C32_3 1.55(4) . ?
C32_3 C33_3 1.24(7) . ?
C33_3 C36_3 1.49(5) . ?
C33_3 C34_3 1.56(7) . ?
C34_3 C35_3 1.34(6) . ?
O361_3 C36_3 1.30(5) . ?
C36_3 O362_3 1.26(4) . ?
C10_3 C11_3 1.35(2) . ?
C10_3 C15_3 1.37(2) . ?
C11_3 C12_3 1.40(2) . ?
C12_3 C13_3 1.33(3) . ?
C13_3 C14_3 1.46(4) . ?
C13_3 C16_3 1.57(3) . ?
C14_3 C15_3 1.50(3) . ?
O161_3 C16_3 1.28(3) . ?
C16_3 O162_3 1.26(4) . ?

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
O161_3 Ca1 O1 84.2(4) . . ?
O161_3 Ca1 O1 84.2(4) 4_655 . ?
O261_3 Ca1 O1 90.7(4) 1_545 . ?
O261_3 Ca1 O1 90.7(4) 4_645 . ?
O1 Ca1 O162_2 91.3(3) . . ?
O1 Ca1 O162_2 91.3(3) . 4_655 ?
O162_2 Ca1 O162_2 88.9(4) . 4_655 ?
O1 Ca1 O261_2 89.2(3) . 1_545 ?
O162_2 Ca1 O261_2 76.2(3) . 1_545 ?
O162_2 Ca1 O261_2 165.1(3) 4_655 1_545 ?
O1 Ca1 O261_2 89.2(3) . 4_645 ?
O162_2 Ca1 O261_2 165.1(3) . 4_645 ?
O162_2 Ca1 O261_2 76.2(3) 4_655 4_645 ?
O261_2 Ca1 O261_2 118.7(3) 1_545 4_645 ?
O1 Ca1 O1_4 156.16(8) . 1_545 ?
O162_2 Ca1 O1_4 71.4(3) . 1_545 ?
O162_2 Ca1 O1_4 104.3(3) 4_655 1_545 ?
O261_2 Ca1 O1_4 71.1(2) 1_545 1_545 ?
O261_2 Ca1 O1_4 111.8(2) 4_645 1_545 ?
O1 Ca1 O1_4 156.16(8) . 4_645 ?
O162_2 Ca1 O1_4 104.3(3) . 4_645 ?
O162_2 Ca1 O1_4 71.4(3) 4_655 4_645 ?
O261_2 Ca1 O1_4 111.8(2) 1_545 4_645 ?
O261_2 Ca1 O1_4 71.1(2) 4_645 4_645 ?
O1_4 Ca1 O1_4 47.60(16) 1_545 4_645 ?
O1 Ca1 C1_4 179.6(4) . 1_545 ?
O162_2 Ca1 C1_4 88.4(3) . 1_545 ?
O162_2 Ca1 C1_4 88.4(3) 4_655 1_545 ?
O261_2 Ca1 C1_4 91.0(2) 1_545 1_545 ?
O261_2 Ca1 C1_4 91.0(2) 4_645 1_545 ?
O1_4 Ca1 C1_4 23.82(8) 1_545 1_545 ?
O1_4 Ca1 C1_4 23.82(8) 4_645 1_545 ?
O362_3 Ca2 O1_4 91.0(6) 7_464 . ?
O1_4 Ca2 O262_2 86.0(2) . . ?
O362_3 Ca2 O261_1 88.9(6) 7_464 . ?
O1_4 Ca2 O261_1 169.39(19) . . ?
O262_2 Ca2 O261_1 89.0(2) . . ?
O362_3 Ca2 O262_3 173.5(7) 7_464 . ?
O1_4 Ca2 O262_3 93.5(4) . . ?
O261_1 Ca2 O262_3 85.8(3) . . ?
O362_3 Ca2 O2 80.4(6) 7_464 . ?
O1_4 Ca2 O2 85.5(2) . . ?
O262_2 Ca2 O2 70.5(4) . . ?
O261_1 Ca2 O2 84.0(2) . . ?
O262_3 Ca2 O2 95.3(5) . . ?
O1_4 Ca2 O362_2 95.7(4) . 7_464 ?
O262_2 Ca2 O362_2 159.1(4) . 7_464 ?
O261_1 Ca2 O362_2 85.7(4) . 7_464 ?
O2 Ca2 O362_2 88.8(4) . 7_464 ?
O1_4 Ca2 O162_3 123.8(8) . 1_565 ?
O262_2 Ca2 O162_3 119.7(7) . 1_565 ?
O261_1 Ca2 O162_3 66.8(8) . 1_565 ?
O2 Ca2 O162_3 147.8(10) . 1_565 ?
O362_2 Ca2 O162_3 76.4(8) 7_464 1_565 ?
O1_4 Ca2 O261_2 76.9(2) . . ?
O262_2 Ca2 O261_2 53.8(3) . . ?
O261_1 Ca2 O261_2 107.50(19) . . ?
O2 Ca2 O261_2 122.1(3) . . ?
O362_2 Ca2 O261_2 146.8(4) 7_464 . ?
O1_4 Ca2 O161_2 118.5(5) . 1_565 ?
O262_2 Ca2 O161_2 126.8(5) . 1_565 ?
O261_1 Ca2 O161_2 71.9(5) . 1_565 ?
O2 Ca2 O161_2 148.9(7) . 1_565 ?
O362_2 Ca2 O161_2 70.4(6) 7_464 1_565 ?
O261_2 Ca2 O161_2 84.7(7) . 1_565 ?
O1_4 Ca2 O161_3 73.4(3) . 1_565 ?
O262_2 Ca2 O161_3 110.1(3) . 1_565 ?
O261_1 Ca2 O161_3 117.1(3) . 1_565 ?
O2 Ca2 O161_3 158.7(3) . 1_565 ?
O362_2 Ca2 O161_3 90.2(4) 7_464 1_565 ?
O261_2 Ca2 O161_3 56.6(3) . 1_565 ?
O161_2 Ca2 O161_3 48.2(7) 1_565 1_565 ?
O1_4 Ca2 C26_2 83.7(3) . . ?
O262_2 Ca2 C26_2 27.9(4) . . ?
O261_1 Ca2 C26_2 96.2(3) . . ?
O2 Ca2 C26_2 98.1(4) . . ?
O362_2 Ca2 C26_2 173.0(4) 7_464 . ?
O261_2 Ca2 C26_2 26.3(3) . . ?
O161_2 Ca2 C26_2 103.7(6) 1_565 . ?
O161_1 Ca3 O262_1 84.84(15) . 7_464 ?
O161_1 Ca3 O361_2 160.8(5) . 2_664 ?
O262_1 Ca3 O361_2 78.0(6) 7_464 2_664 ?
O161_1 Ca3 O2_5 87.10(15) . . ?
O262_1 Ca3 O2_5 80.89(14) 7_464 . ?
O361_2 Ca3 O2_5 81.8(3) 2_664 . ?
O161_1 Ca3 O361_3 165.9(9) . 2_664 ?
O262_1 Ca3 O361_3 81.1(9) 7_464 2_664 ?
O361_2 Ca3 O361_3 9.5(6) 2_664 2_664 ?
O2_5 Ca3 O361_3 91.1(5) . 2_664 ?
O161_1 Ca3 O162_3 84.6(10) . 8_554 ?
O262_1 Ca3 O162_3 169.2(11) 7_464 8_554 ?
O361_2 Ca3 O162_3 112.1(11) 2_664 8_554 ?
O2_5 Ca3 O162_3 96.3(7) . 8_554 ?
O361_3 Ca3 O162_3 109.5(13) 2_664 8_554 ?
O161_1 Ca3 O161_2 88.4(7) . 8_554 ?
O262_1 Ca3 O161_2 168.3(6) 7_464 8_554 ?
O361_2 Ca3 O161_2 107.0(9) 2_664 8_554 ?
O2_5 Ca3 O161_2 89.2(4) . 8_554 ?
O161_1 Ca3 O261_1 106.23(14) . 8_544 ?
O262_1 Ca3 O261_1 119.95(14) 7_464 8_544 ?
O361_2 Ca3 O261_1 89.9(3) 2_664 8_544 ?
O2_5 Ca3 O261_1 155.56(13) . 8_544 ?
O161_2 Ca3 O261_1 71.2(5) 8_554 8_544 ?
O161_1 Ca3 O262_1 88.22(13) . 8_544 ?
O262_1 Ca3 O262_1 70.69(17) 7_464 8_544 ?
O361_2 Ca3 O262_1 94.1(5) 2_664 8_544 ?
O2_5 Ca3 O262_1 151.49(13) . 8_544 ?
O161_2 Ca3 O262_1 118.7(4) 8_554 8_544 ?
O261_1 Ca3 O262_1 51.58(10) 8_544 8_544 ?
O161_1 Ca3 C26_1 99.81(15) . 8_544 ?
O262_1 Ca3 C26_1 95.14(14) 7_464 8_544 ?
O361_2 Ca3 C26_1 90.3(3) 2_664 8_544 ?
O2_5 Ca3 C26_1 171.74(15) . 8_544 ?
O161_2 Ca3 C26_1 95.4(5) 8_554 8_544 ?
O261_1 Ca3 C26_1 25.52(12) 8_544 8_544 ?
O262_1 Ca3 C26_1 26.18(12) 8_544 8_544 ?
O161_1 Ca3 O362_2 150.0(3) . 2_664 ?
O262_1 Ca3 O362_2 123.1(3) 7_464 2_664 ?
O361_2 Ca3 O362_2 45.2(6) 2_664 2_664 ?
O2_5 Ca3 O362_2 87.16(19) . 2_664 ?
O161_2 Ca3 O362_2 62.1(7) 8_554 2_664 ?
O261_1 Ca3 O362_2 70.99(18) 8_544 2_664 ?
O262_1 Ca3 O362_2 109.9(2) 8_544 2_664 ?
C26_1 Ca3 O362_2 89.0(2) 8_544 2_664 ?
O161_1 Ca3 C36_2 170.3(5) . 2_664 ?
O262_1 Ca3 C36_2 98.5(4) 7_464 2_664 ?
O361_2 Ca3 C36_2 20.5(6) 2_664 2_664 ?
O2_5 Ca3 C36_2 84.5(4) . 2_664 ?
O161_2 Ca3 C36_2 86.7(8) 8_554 2_664 ?
O261_1 Ca3 C36_2 80.1(3) 8_544 2_664 ?
O262_1 Ca3 C36_2 101.5(5) 8_544 2_664 ?
C26_1 Ca3 C36_2 89.0(4) 8_544 2_664 ?
O362_2 Ca3 C36_2 24.7(5) 2_664 2_664 ?
C2_1 C1_1 C2_1 115.4(7) . 2_665 ?
C2_1 C1_1 C10_1 122.3(4) . . ?
C2_1 C1_1 C10_1 122.3(4) 2_665 . ?
F2_1 C2_1 C1_1 118.3(5) . . ?
F2_1 C2_1 C3_1 116.6(5) . . ?
C1_1 C2_1 C3_1 125.1(5) . . ?
C4_1 C3_1 C2_1 114.4(5) . . ?
C4_1 C3_1 C20_1 122.8(5) . . ?
C2_1 C3_1 C20_1 122.5(5) . . ?
F4_1 C4_1 C3_1 117.3(4) . 2_665 ?
F4_1 C4_1 C3_1 117.3(4) . . ?
C3_1 C4_1 C3_1 125.4(7) 2_665 . ?
C11_1 C10_1 C11_1 117.1(8) . 2_665 ?
C11_1 C10_1 C1_1 121.4(4) . . ?
C11_1 C10_1 C1_1 121.4(4) 2_665 . ?
C10_1 C11_1 C12_1 121.6(6) . . ?
C13_1 C12_1 C11_1 120.9(6) . . ?
C12_1 C13_1 C12_1 117.8(8) . 2_665 ?
C12_1 C13_1 C16_1 121.1(4) . . ?
C12_1 C13_1 C16_1 121.1(4) 2_665 . ?
O161_1 C16_1 O161_1 125.4(6) . 2_665 ?
O161_1 C16_1 C13_1 117.3(3) . . ?
O161_1 C16_1 C13_1 117.3(3) 2_665 . ?
C21_1 C20_1 C25_1 120.5(5) . . ?
C21_1 C20_1 C3_1 120.6(5) . . ?
C25_1 C20_1 C3_1 118.9(5) . . ?
C20_1 C21_1 C22_1 119.4(5) . . ?
C23_1 C22_1 C21_1 120.5(5) . . ?
C24_1 C23_1 C22_1 120.1(5) . . ?
C24_1 C23_1 C26_1 119.7(4) . . ?
C22_1 C23_1 C26_1 120.1(4) . . ?
C23_1 C24_1 C25_1 119.7(5) . . ?
C20_1 C25_1 C24_1 119.8(5) . . ?
O261_1 C26_1 O262_1 120.7(5) . . ?
O261_1 C26_1 C23_1 119.5(4) . . ?
O262_1 C26_1 C23_1 119.8(4) . . ?
O261_1 C26_1 Ca3 59.9(3) . 8 ?
O262_1 C26_1 Ca3 61.3(3) . 8 ?
C23_1 C26_1 Ca3 172.4(4) . 8 ?
C16_1 O161_1 Ca3 136.3(4) . . ?
C26_1 O261_1 Ca2 158.5(4) . . ?
C26_1 O261_1 Ca3 94.6(3) . 8 ?
Ca2 O261_1 Ca3 99.57(12) . 8 ?
C26_1 O262_1 Ca3 163.3(4) . 7_465 ?
C26_1 O262_1 Ca3 92.5(3) . 8 ?
Ca3 O262_1 Ca3 103.19(13) 7_465 8 ?
O1_4 C1_4 O1_4 121.5(9) 4_655 . ?
O1_4 C1_4 C2_4 119.3(4) 4_655 . ?
O1_4 C1_4 C2_4 119.3(4) . . ?
O1_4 C1_4 Ca1 60.8(5) 4_655 1_565 ?
O1_4 C1_4 Ca1 60.8(5) . 1_565 ?
C2_4 C1_4 Ca1 176.9(11) . 1_565 ?
C1_4 O1_4 Ca2 168.0(6) . . ?
C1_4 O1_4 Ca1 95.4(5) . 1_565 ?
Ca2 O1_4 Ca1 96.60(19) . 1_565 ?
O2_5 C2_5 C3_5 126.0(9) . . ?
O2_5 C2_5 C1_5 117.7(7) . . ?
C3_5 C2_5 C1_5 115.9(8) . . ?
C4_5 C3_5 C2_5 119.3(8) . . ?
C3_5 C4_5 O4_5 125.0(8) . . ?
C3_5 C4_5 C5_5 125.8(11) . . ?
O4_5 C4_5 C5_5 109.1(12) . . ?
C2_5 O2_5 Ca3 153.0(5) . . ?
C2_2 C1_2 C6_2 115.2(13) . . ?
C2_2 C1_2 C10_2 121.7(14) . . ?
C6_2 C1_2 C10_2 123.0(14) . . ?
C3_2 C2_2 C1_2 125.0(14) . . ?
C3_2 C2_2 F2_2 115.8(12) . . ?
C1_2 C2_2 F2_2 119.0(12) . . ?
C2_2 C3_2 C4_2 115.8(13) . . ?
C2_2 C3_2 C20_2 123.8(14) . . ?
C4_2 C3_2 C20_2 120.3(13) . . ?
C5_2 C4_2 F4_2 117.0(16) . . ?
C5_2 C4_2 C3_2 124.9(12) . . ?
F4_2 C4_2 C3_2 118.1(17) . . ?
C4_2 C5_2 C6_2 115.0(16) . . ?
C4_2 C5_2 C30_2 128.1(11) . . ?
C6_2 C5_2 C30_2 116.4(15) . . ?
F6_2 C6_2 C5_2 118(2) . . ?
F6_2 C6_2 C1_2 118(2) . . ?
C5_2 C6_2 C1_2 123.4(15) . . ?
C15_2 C10_2 C11_2 115.4(10) . . ?
C15_2 C10_2 C1_2 124.4(12) . . ?
C11_2 C10_2 C1_2 120.1(13) . . ?
C12_2 C11_2 C10_2 121.2(10) . . ?
C11_2 C12_2 C13_2 120.1(10) . . ?
C14_2 C13_2 C12_2 118.6(13) . . ?
C14_2 C13_2 C16_2 120.1(13) . . ?
C12_2 C13_2 C16_2 120.9(13) . . ?
C15_2 C14_2 C13_2 123.3(14) . . ?
C14_2 C15_2 C10_2 120.7(10) . . ?
C16_2 O161_2 Ca3 141.0(12) . 8_545 ?
C16_2 O161_2 Ca2 101.5(15) . 1_545 ?
Ca3 O161_2 Ca2 97.0(10) 8_545 1_545 ?
O162_2 C16_2 O161_2 121.5(15) . . ?
O162_2 C16_2 C13_2 122.2(12) . . ?
O161_2 C16_2 C13_2 114.9(16) . . ?
O162_2 C16_2 Ca2 67.7(8) . 1_545 ?
O161_2 C16_2 Ca2 54.1(13) . 1_545 ?
C13_2 C16_2 Ca2 159.2(12) . 1_545 ?
C16_2 O162_2 Ca1 145.2(8) . . ?
C16_2 O162_2 Ca2 87.9(8) . 1_545 ?
Ca1 O162_2 Ca2 89.3(3) . 1_545 ?
C25_2 C20_2 C21_2 114.5(15) . . ?
C25_2 C20_2 C3_2 123.4(13) . . ?
C21_2 C20_2 C3_2 122.1(15) . . ?
C22_2 C21_2 C20_2 122.9(14) . . ?
C23_2 C22_2 C21_2 118.8(11) . . ?
C24_2 C23_2 C22_2 119.4(13) . . ?
C24_2 C23_2 C26_2 120.7(13) . . ?
C22_2 C23_2 C26_2 119.9(11) . . ?
C23_2 C24_2 C25_2 121.6(14) . . ?
C20_2 C25_2 C24_2 122.6(12) . . ?
O261_2 C26_2 O262_2 125.2(12) . . ?
O261_2 C26_2 C23_2 119.8(14) . . ?
O262_2 C26_2 C23_2 114.9(10) . . ?
O261_2 C26_2 Ca2 67.4(7) . . ?
O262_2 C26_2 Ca2 59.4(6) . . ?
C23_2 C26_2 Ca2 161.4(9) . . ?
C26_2 O261_2 Ca1 137.5(8) . 1_565 ?
C26_2 O261_2 Ca2 86.3(9) . . ?
Ca1 O261_2 Ca2 95.9(3) 1_565 . ?
C26_2 O262_2 Ca2 92.7(7) . . ?
C31_2 C30_2 C35_2 119.2(6) . . ?
C31_2 C30_2 C5_2 119.1(10) . . ?
C35_2 C30_2 C5_2 119.1(11) . . ?
C32_2 C31_2 C30_2 122.8(17) . . ?
C31_2 C32_2 C33_2 117(3) . . ?
C34_2 C33_2 C32_2 117(3) . . ?
C34_2 C33_2 C36_2 120(3) . . ?
C32_2 C33_2 C36_2 122(2) . . ?
C33_2 C34_2 C35_2 125(3) . . ?
C34_2 C35_2 C30_2 118.2(15) . . ?
O361_2 C36_2 O362_2 121(2) . . ?
O361_2 C36_2 C33_2 122(2) . . ?
O362_2 C36_2 C33_2 117(2) . . ?
O361_2 C36_2 Ca3 44.7(13) . 2_666 ?
O362_2 C36_2 Ca3 76.0(13) . 2_666 ?
C33_2 C36_2 Ca3 164.4(18) . 2_666 ?
C36_2 O361_2 Ca3 114.8(17) . 2_666 ?
C36_2 O362_2 Ca2 135.2(11) . 7_465 ?
C36_2 O362_2 Ca3 79.3(13) . 2_666 ?
Ca2 O362_2 Ca3 85.1(4) 7_465 2_666 ?
C4_3 C3_3 C2_3 114.1(19) . . ?
C4_3 C3_3 C20_3 120(2) . . ?
C2_3 C3_3 C20_3 126(2) . . ?
C3_3 C4_3 C5_3 126(2) . . ?
C3_3 C4_3 F4_3 118(2) . . ?
C5_3 C4_3 F4_3 116(3) . . ?
C6_3 C5_3 C4_3 119(3) . . ?
C6_3 C5_3 C30_3 125(2) . . ?
C4_3 C5_3 C30_3 116(2) . . ?
C5_3 C6_3 F6_3 121(4) . . ?
C5_3 C6_3 C1_3 121(3) . . ?
F6_3 C6_3 C1_3 119(3) . . ?
C2_3 C1_3 C6_3 115.4(19) . . ?
C2_3 C1_3 C10_3 123.2(19) . . ?
C6_3 C1_3 C10_3 121(2) . . ?
C3_3 C2_3 F2_3 118.0(17) . . ?
C3_3 C2_3 C1_3 125.6(18) . . ?
F2_3 C2_3 C1_3 116.4(16) . . ?
C21_3 C20_3 C25_3 114.4(19) . . ?
C21_3 C20_3 C3_3 123(2) . . ?
C25_3 C20_3 C3_3 122(2) . . ?
C22_3 C21_3 C20_3 121.9(18) . . ?
C21_3 C22_3 C23_3 122.3(15) . . ?
C22_3 C23_3 C24_3 121.0(15) . . ?
C22_3 C23_3 C26_3 122.3(14) . . ?
C24_3 C23_3 C26_3 116.7(17) . . ?
C25_3 C24_3 C23_3 117.4(18) . . ?
C24_3 C25_3 C20_3 119.7(18) . . ?
O261_3 C26_3 O262_3 121.4(15) . . ?
O261_3 C26_3 C23_3 121.6(16) . . ?
O262_3 C26_3 C23_3 116.7(14) . . ?
C26_3 O262_3 Ca2 129.0(11) . . ?
C31_3 C30_3 C35_3 119.2(6) . . ?
C31_3 C30_3 C5_3 120.3(14) . . ?
C35_3 C30_3 C5_3 120.5(14) . . ?
C30_3 C31_3 C32_3 117(2) . . ?
C33_3 C32_3 C31_3 120(4) . . ?
C32_3 C33_3 C36_3 113(4) . . ?
C32_3 C33_3 C34_3 122(4) . . ?
C36_3 C33_3 C34_3 122(4) . . ?
C35_3 C34_3 C33_3 113(3) . . ?
C34_3 C35_3 C30_3 127(2) . . ?
O362_3 C36_3 O361_3 126(3) . . ?
O362_3 C36_3 C33_3 117(3) . . ?
O361_3 C36_3 C33_3 116(3) . . ?
Ca3 C36_3 Ca2 71.3(8) 2_666 7_465 ?
C11_3 C10_3 C15_3 121.8(15) . . ?
C11_3 C10_3 C1_3 121.6(18) . . ?
C15_3 C10_3 C1_3 116.5(17) . . ?
C10_3 C11_3 C12_3 118.0(13) . . ?
C13_3 C12_3 C11_3 123.6(15) . . ?
C12_3 C13_3 C14_3 122.5(19) . . ?
C12_3 C13_3 C16_3 124.1(19) . . ?
C14_3 C13_3 C16_3 113(2) . . ?
C13_3 C14_3 C15_3 111.0(15) . . ?
C10_3 C15_3 C14_3 122.5(13) . . ?
C16_3 O161_3 Ca1 167.9(14) . . ?
Ca1 O161_3 Ca2 99.0(4) . 1_545 ?
O162_3 C16_3 O161_3 123(2) . . ?
O162_3 C16_3 C13_3 120(2) . . ?
O161_3 C16_3 C13_3 118(2) . . ?
Ca3 O162_3 Ca2 98.6(16) 8_545 1_545 ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_mo_FDP_3F_sq
_database_code_depnum_ccdc_archive 'CCDC 2383897'
loop_
_audit_author_name
_audit_author_address
'Sean S. Sebastian'
;Department of Chemistry, University of Cologne
Germany
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Toluene@UoC-9
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103.62 H76.75 Ca5 F9 N3.97 O24.97'
_chemical_formula_weight         2148.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   31.7465(13)
_cell_length_b                   16.6974(7)
_cell_length_c                   28.4978(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15106.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      4.776
_cell_measurement_theta_max      52.685

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_F_000             4428
_exptl_crystal_size_max          0.559
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus-tube
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            161459
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             27268
_reflns_number_gt                23583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.973

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1201P)²+15.2290P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         27268
_refine_ls_number_parameters     1746
_refine_ls_number_restraints     1499
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1977
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.99394(4) 0.34172(6) 0.13519(5) 0.0418(3) Uani 1 1 d . . . . .
Ca4 Ca 0.80661(3) 0.20969(7) 0.10377(5) 0.0399(3) Uani 1 1 d . . . . .
Ca2 Ca 0.90178(4) 0.63897(8) 0.57466(6) 0.0545(4) Uani 1 1 d . . . . .
Ca3 Ca 0.69015(4) 0.26883(7) 0.10457(5) 0.0430(3) Uani 1 1 d . . . . .
Ca5 Ca 0.60430(4) -0.16221(8) 0.57109(5) 0.0459(3) Uani 1 1 d . . . . .
C16_1 C 0.9141(3) 0.4781(4) 0.1171(4) 0.073(3) Uani 1 1 d . . . . .
C20_1 C 0.9028(2) 0.9956(4) 0.2187(3) 0.0584(19) Uani 1 1 d . . . . .
C21_1 C 0.9351(3) 1.0105(5) 0.1878(3) 0.070(2) Uani 1 1 d . . . . .
H21_1 H 0.955470 0.970208 0.181598 0.085 Uiso 1 1 calc R U . . .
C22_1 C 0.9381(2) 1.0851(5) 0.1655(3) 0.065(2) Uani 1 1 d . . . . .
H22_1 H 0.960937 1.096518 0.145069 0.078 Uiso 1 1 calc R U . . .
C23_1 C 0.9066(2) 1.1429(4) 0.1739(3) 0.0566(18) Uani 1 1 d . . . . .
C24_1 C 0.8734(2) 1.1257(4) 0.2025(2) 0.0476(15) Uani 1 1 d . . . . .
H24_1 H 0.851313 1.163485 0.206497 0.057 Uiso 1 1 calc R U . . .
C25_1 C 0.8719(2) 1.0519(4) 0.2258(2) 0.0528(16) Uani 1 1 d . . . . .
H25_1 H 0.849408 1.040766 0.246695 0.063 Uiso 1 1 calc R U . . .
C26_1 C 0.9062(2) 1.2192(3) 0.1468(3) 0.0487(16) Uani 1 1 d . . . . .
C30_1 C 0.8826(3) 0.8209(6) 0.3617(3) 0.076(2) Uani 1 1 d . . . . .
C31_1 C 0.9103(4) 0.7785(8) 0.3895(4) 0.109(4) Uani 1 1 d . . . . .
H31_1 H 0.934477 0.755076 0.375363 0.131 Uiso 1 1 calc R U . . .
C32_1 C 0.9042(4) 0.7689(9) 0.4366(4) 0.109(4) Uani 1 1 d . . . . .
H32_1 H 0.924724 0.742468 0.455255 0.131 Uiso 1 1 calc R U . . .
C33_1 C 0.8686(3) 0.7977(6) 0.4561(3) 0.075(2) Uani 1 1 d . . . . .
C34_1 C 0.8398(3) 0.8407(6) 0.4293(3) 0.074(2) Uani 1 1 d . . . . .
H34_1 H 0.814966 0.861323 0.443443 0.089 Uiso 1 1 calc R U . . .
C35_1 C 0.8473(3) 0.8533(5) 0.3821(3) 0.073(2) Uani 1 1 d . . . . .
H35_1 H 0.828241 0.884216 0.363964 0.088 Uiso 1 1 calc R U . . .
C36_1 C 0.8596(3) 0.7813(6) 0.5076(3) 0.076(2) Uani 1 1 d . . . . .
C1_1 C 0.9014(3) 0.7679(4) 0.2335(3) 0.071(2) Uani 1 1 d . . . . .
F2_1 F 0.91026(18) 0.8524(2) 0.16817(15) 0.0714(13) Uani 1 1 d . . . . .
C2_1 C 0.9039(3) 0.8444(5) 0.2149(3) 0.067(2) Uani 1 1 d . . . . .
O261_1 O 0.87237(13) 1.2539(2) 0.13861(17) 0.0473(10) Uani 1 1 d . . . . .
C3_1 C 0.8989(3) 0.9146(4) 0.2408(3) 0.064(2) Uani 1 1 d . . . . .
O262_1 O 0.94100(15) 1.2453(3) 0.1285(2) 0.0691(15) Uani 1 1 d . . . . .
F4_1 F 0.88838(19) 0.9707(3) 0.31516(16) 0.0817(15) Uani 1 1 d . . . . .
C4_1 C 0.8923(3) 0.9024(5) 0.2886(3) 0.068(2) Uani 1 1 d . . . . .
O361_1 O 0.8240(2) 0.7917(4) 0.5234(2) 0.0783(17) Uani 1 1 d . . . . .
C5_1 C 0.8893(4) 0.8289(6) 0.3095(3) 0.084(3) Uani 1 1 d . . . . .
O362_1 O 0.8903(3) 0.7527(5) 0.5320(2) 0.101(2) Uani 1 1 d . . . . .
F6_1 F 0.8907(2) 0.6914(3) 0.3005(2) 0.102(2) Uani 1 1 d . . . . .
C6_1 C 0.8953(3) 0.7651(5) 0.2813(3) 0.082(3) Uani 1 1 d . . . . .
C10_1 C 0.9051(3) 0.6938(4) 0.2028(3) 0.065(2) Uani 1 1 d . . . . .
C11_1 C 0.9327(3) 0.6353(5) 0.2157(3) 0.075(2) Uani 1 1 d . . . . .
H11_1 H 0.950095 0.641553 0.242603 0.089 Uiso 1 1 calc R U . . .
C12_1 C 0.9348(3) 0.5626(5) 0.1872(4) 0.080(3) Uani 1 1 d . . . . .
H12_1 H 0.951824 0.519145 0.197341 0.095 Uiso 1 1 calc R U . . .
C13_1 C 0.9136(3) 0.5563(4) 0.1475(3) 0.063(2) Uani 1 1 d . . . . .
C14_1 C 0.8863(3) 0.6185(4) 0.1345(4) 0.076(2) Uani 1 1 d . . . . .
H14_1 H 0.869483 0.613474 0.107086 0.091 Uiso 1 1 calc R U . . .
C15_1 C 0.8838(3) 0.6870(4) 0.1614(3) 0.075(2) Uani 1 1 d . . . . .
H15_1 H 0.866897 0.730337 0.150809 0.091 Uiso 1 1 calc R U . . .
O161_1 O 0.93279(18) 0.4215(3) 0.1339(2) 0.0701(14) Uani 1 1 d . . . . .
O162_1 O 0.89661(18) 0.4811(3) 0.0792(3) 0.0822(19) Uani 1 1 d . . . . .
C1_2 C 0.9180(5) 0.2063(7) 0.7494(5) 0.066(3) Uani 0.733(6) 1 d . U P A 1
C2_2 C 0.9095(4) 0.2043(7) 0.7970(4) 0.060(3) Uani 0.733(6) 1 d . U P A 1
C3_2 C 0.9008(4) 0.1366(7) 0.8222(4) 0.057(3) Uani 0.733(6) 1 d . U P A 1
C4_2 C 0.9012(4) 0.0646(7) 0.7966(4) 0.055(3) Uani 0.733(6) 1 d . U P A 1
C5_2 C 0.9117(4) 0.0569(6) 0.7496(4) 0.052(2) Uani 0.733(6) 1 d . U P A 1
C6_2 C 0.9166(4) 0.1318(6) 0.7247(4) 0.058(2) Uani 0.733(6) 1 d . U P A 1
C10_2 C 0.9249(5) 0.2803(8) 0.7223(5) 0.071(3) Uani 0.733(6) 1 d . U P A 1
C11_2 C 0.9509(4) 0.3395(6) 0.7398(5) 0.067(3) Uani 0.733(6) 1 d . U P A 1
H11_2 H 0.965215 0.331253 0.768659 0.081 Uiso 0.733(6) 1 calc R U P A 1
C12_2 C 0.9564(4) 0.4108(7) 0.7158(5) 0.071(3) Uani 0.733(6) 1 d . U P A 1
H12_2 H 0.976336 0.448593 0.727032 0.085 Uiso 0.733(6) 1 calc R U P A 1
C13_2 C 0.9318(5) 0.4295(8) 0.6727(5) 0.061(3) Uani 0.733(6) 1 d . U P A 1
C14_2 C 0.9067(5) 0.3698(7) 0.6605(5) 0.071(3) Uani 0.733(6) 1 d . U P A 1
H14_2 H 0.889151 0.378742 0.634018 0.085 Uiso 0.733(6) 1 calc R U P A 1
C15_2 C 0.9034(5) 0.2988(8) 0.6810(5) 0.068(3) Uani 0.733(6) 1 d . U P A 1
H15_2 H 0.885792 0.259264 0.667130 0.082 Uiso 0.733(6) 1 calc R U P A 1
C16_2 C 0.9369(4) 0.5068(6) 0.6510(4) 0.062(2) Uani 0.733(6) 1 d . U P A 1
C20_2 C 0.8903(4) 0.1440(7) 0.8716(4) 0.058(3) Uani 0.733(6) 1 d . U P A 1
C21_2 C 0.9163(4) 0.1787(8) 0.9056(5) 0.070(3) Uani 0.733(6) 1 d . U P A 1
H21_2 H 0.943501 0.196398 0.896275 0.084 Uiso 0.733(6) 1 calc R U P A 1
C22_2 C 0.9049(4) 0.1888(8) 0.9519(4) 0.067(3) Uani 0.733(6) 1 d . U P A 1
H22_2 H 0.924206 0.210323 0.974062 0.080 Uiso 0.733(6) 1 calc R U P A 1
C23_2 C 0.8641(5) 0.1662(9) 0.9654(5) 0.054(3) Uani 0.733(6) 1 d . U P A 1
C24_2 C 0.8383(4) 0.1258(7) 0.9350(4) 0.050(2) Uani 0.733(6) 1 d . U P A 1
H24_2 H 0.812122 0.105647 0.945955 0.061 Uiso 0.733(6) 1 calc R U P A 1
C25_2 C 0.8498(4) 0.1138(7) 0.8886(4) 0.054(3) Uani 0.733(6) 1 d . U P A 1
H25_2 H 0.831446 0.086081 0.867879 0.065 Uiso 0.733(6) 1 calc R U P A 1
C26_2 C 0.8495(3) 0.1890(4) 1.0124(3) 0.0542(15) Uani 0.733(6) 1 d . U P A 1
C30_2 C 0.9139(4) -0.0191(7) 0.7256(4) 0.048(3) Uani 0.733(6) 1 d . U P A 1
C31_2 C 0.9475(4) -0.0416(7) 0.6980(5) 0.060(3) Uani 0.733(6) 1 d . U P A 1
H31_2 H 0.971269 -0.007106 0.695755 0.072 Uiso 0.733(6) 1 calc R U P A 1
C32_2 C 0.9477(3) -0.1147(6) 0.6728(4) 0.055(2) Uani 0.733(6) 1 d . U P A 1
H32_2 H 0.971045 -0.128105 0.653493 0.066 Uiso 0.733(6) 1 calc R U P A 1
C33_2 C 0.9143(4) -0.1661(7) 0.6763(4) 0.039(2) Uani 0.733(6) 1 d . U P A 1
C34_2 C 0.8804(4) -0.1455(6) 0.7043(4) 0.033(2) Uani 0.733(6) 1 d . U P A 1
H34_2 H 0.857315 -0.181362 0.706888 0.040 Uiso 0.733(6) 1 calc R U P A 1
C35_2 C 0.8794(3) -0.0726(6) 0.7290(3) 0.0369(19) Uani 0.733(6) 1 d . U P A 1
H35_2 H 0.855793 -0.059359 0.747931 0.044 Uiso 0.733(6) 1 calc R U P A 1
C36_2 C 0.9136(4) -0.2382(8) 0.6493(5) 0.039(3) Uani 0.733(6) 1 d . U P A 1
F2_2 F 0.9058(4) 0.2750(6) 0.8177(3) 0.095(4) Uani 0.733(6) 1 d . U P A 1
F4_2 F 0.8946(4) -0.0024(6) 0.8231(2) 0.067(2) Uani 0.733(6) 1 d . U P A 1
F6_2 F 0.9268(4) 0.1270(5) 0.6813(2) 0.077(2) Uani 0.733(6) 1 d . U P A 1
O161_2 O 0.9703(2) 0.5488(4) 0.6611(3) 0.0693(18) Uani 0.733(6) 1 d . U P A 1
O162_2 O 0.9101(3) 0.5267(5) 0.6218(3) 0.071(3) Uani 0.733(6) 1 d . U P A 1
O261_2 O 0.8150(5) 0.1876(8) 1.0207(6) 0.066(4) Uani 0.733(6) 1 d . U P A 1
O262_2 O 0.8739(2) 0.2087(5) 1.0441(3) 0.0537(17) Uani 0.733(6) 1 d . U P A 1
O361_2 O 0.8770(4) -0.2696(7) 0.6384(3) 0.0366(18) Uani 0.733(6) 1 d . U P A 1
O362_2 O 0.9459(3) -0.2704(6) 0.6333(3) 0.046(2) Uani 0.733(6) 1 d . U P A 1
C1_3 C 0.9061(10) 0.2200(18) 0.7312(12) 0.052(5) Uani 0.267(6) 1 d . U P A 2
C2_3 C 0.8964(9) 0.2187(16) 0.7782(11) 0.048(5) Uani 0.267(6) 1 d . U P A 2
C3_3 C 0.8921(12) 0.1533(19) 0.8056(13) 0.056(5) Uani 0.267(6) 1 d D U P A 2
C4_3 C 0.8937(11) 0.0809(16) 0.7806(9) 0.055(6) Uani 0.267(6) 1 d D U P A 2
C5_3 C 0.9020(10) 0.0748(19) 0.7321(10) 0.050(5) Uani 0.267(6) 1 d D U P A 2
C6_3 C 0.9051(9) 0.1572(17) 0.6995(11) 0.051(5) Uani 0.267(6) 1 d . U P A 2
C10_3 C 0.9134(10) 0.292(2) 0.7074(14) 0.051(5) Uani 0.267(6) 1 d D U P A 2
C11_3 C 0.9396(9) 0.3554(15) 0.7143(11) 0.055(5) Uani 0.267(6) 1 d D U P A 2
H11_3 H 0.957368 0.353587 0.741173 0.066 Uiso 0.267(6) 1 calc R U P A 2
C12_3 C 0.9429(11) 0.423(2) 0.6855(15) 0.051(5) Uani 0.267(6) 1 d D U P A 2
H12_3 H 0.962115 0.463245 0.695083 0.061 Uiso 0.267(6) 1 calc R U P A 2
C13_3 C 0.9217(9) 0.4363(13) 0.6456(12) 0.056(4) Uani 0.267(6) 1 d D U P A 2
C14_3 C 0.8941(9) 0.3736(14) 0.6398(12) 0.053(5) Uani 0.267(6) 1 d D U P A 2
H14_3 H 0.875784 0.377683 0.613498 0.063 Uiso 0.267(6) 1 calc R U P A 2
C15_3 C 0.8893(10) 0.3047(17) 0.6671(12) 0.053(6) Uani 0.267(6) 1 d D U P A 2
H15_3 H 0.869137 0.265487 0.658092 0.063 Uiso 0.267(6) 1 calc R U P A 2
C16_3 C 0.9195(14) 0.509(2) 0.6136(11) 0.062(2) Uani 0.267(6) 1 d D U P A 2
C20_3 C 0.8764(13) 0.161(2) 0.8597(13) 0.061(5) Uani 0.267(6) 1 d . U P A 2
C21_3 C 0.9076(10) 0.2082(18) 0.8854(9) 0.058(5) Uani 0.267(6) 1 d D U P A 2
H21_3 H 0.931695 0.231746 0.871216 0.069 Uiso 0.267(6) 1 calc R U P A 2
C22_3 C 0.8979(9) 0.2149(15) 0.9337(9) 0.049(5) Uani 0.267(6) 1 d D U P A 2
H22_3 H 0.916598 0.245831 0.952361 0.059 Uiso 0.267(6) 1 calc R U P A 2
C23_3 C 0.8635(14) 0.181(3) 0.9567(16) 0.054(5) Uani 0.267(6) 1 d D U P A 2
C24_3 C 0.8346(13) 0.150(2) 0.9211(11) 0.060(6) Uani 0.267(6) 1 d D U P A 2
H24_3 H 0.806725 0.138617 0.931178 0.072 Uiso 0.267(6) 1 calc R U P A 2
C25_3 C 0.8432(14) 0.137(2) 0.8745(11) 0.065(6) Uani 0.267(6) 1 d D U P A 2
H25_3 H 0.823755 0.110218 0.854663 0.078 Uiso 0.267(6) 1 calc R U P A 2
C26_3 C 0.8495(3) 0.1890(4) 1.0124(3) 0.0542(15) Uani 0.267(6) 1 d . U P A 2
C30_3 C 0.9054(11) -0.009(2) 0.7108(11) 0.042(5) Uani 0.267(6) 1 d . U P A 2
C31_3 C 0.9398(9) -0.0242(16) 0.6791(10) 0.040(5) Uani 0.267(6) 1 d . U P A 2
H31_3 H 0.961876 0.013841 0.675745 0.048 Uiso 0.267(6) 1 calc R U P A 2
C32_3 C 0.9407(10) -0.0916(19) 0.6548(12) 0.055(2) Uani 0.267(6) 1 d . U P A 2
H32_3 H 0.961672 -0.098902 0.631452 0.066 Uiso 0.267(6) 1 calc R U P A 2
C33_3 C 0.9110(13) -0.153(2) 0.6631(12) 0.039(2) Uani 0.267(6) 1 d . U P A 2
C34_3 C 0.8753(11) -0.1299(19) 0.6927(11) 0.032(5) Uani 0.267(6) 1 d . U P A 2
H34_3 H 0.852750 -0.166769 0.696295 0.038 Uiso 0.267(6) 1 calc R U P A 2
C35_3 C 0.8729(11) -0.0593(19) 0.7150(10) 0.0369(19) Uani 0.267(6) 1 d . U P A
2
H35_3 H 0.848897 -0.045595 0.733173 0.044 Uiso 0.267(6) 1 calc R U P A 2
C36_3 C 0.9087(11) -0.2287(18) 0.6368(10) 0.023(4) Uani 0.267(6) 1 d . U P A 2
F2_3 F 0.8920(14) 0.2931(19) 0.8012(12) 0.095(4) Uani 0.267(6) 1 d . U P A 2
F4_3 F 0.8908(14) 0.008(2) 0.8080(9) 0.067(2) Uani 0.267(6) 1 d D U P A 2
F6_3 F 0.9202(12) 0.1377(16) 0.6631(7) 0.077(2) Uani 0.267(6) 1 d . U P A 2
O161_3 O 0.9391(7) 0.5685(11) 0.6305(8) 0.0693(18) Uani 0.267(6) 1 d D U P A 2
O162_3 O 0.9033(7) 0.5086(14) 0.5739(9) 0.083(5) Uani 0.267(6) 1 d D U P A 2
O261_3 O 0.8070(9) 0.1710(17) 1.0227(11) 0.029(4) Uani 0.267(6) 1 d . U P A 2
O262_3 O 0.8874(7) 0.2216(15) 1.0316(9) 0.0537(17) Uani 0.267(6) 1 d . U P A 2
O361_3 O 0.8743(13) -0.259(2) 0.6266(11) 0.0366(18) Uani 0.267(6) 1 d . U P A 2
O362_3 O 0.9446(9) -0.2550(14) 0.6168(7) 0.028(4) Uani 0.267(6) 1 d . U P A 2
C16_4 C 0.79127(19) 0.6071(4) 0.5759(2) 0.0477(14) Uani 1 1 d . . . . .
C20_4 C 0.7528(3) 0.2408(4) 0.3512(3) 0.0611(19) Uani 1 1 d . . . . .
C23_4 C 0.7492(2) 0.2401(5) 0.2530(3) 0.0591(19) Uani 1 1 d . . . . .
C26_4 C 0.7482(2) 0.2426(4) 0.2004(3) 0.0511(16) Uani 1 1 d . . . . .
C30_4 C 0.7427(2) 0.0907(4) 0.5024(3) 0.0533(16) Uani 1 1 d . . . . .
C31_4 C 0.7075(3) 0.0830(4) 0.5314(3) 0.065(2) Uani 1 1 d . . . . .
H31_4 H 0.689336 0.127580 0.535885 0.078 Uiso 1 1 calc R U . . .
C32_4 C 0.6987(2) 0.0118(5) 0.5534(3) 0.066(2) Uani 1 1 d . . . . .
H32_4 H 0.674001 0.007220 0.571978 0.079 Uiso 1 1 calc R U . . .
C33_4 C 0.7256(2) -0.0537(4) 0.5489(2) 0.0446(14) Uani 1 1 d . . . . .
C34_4 C 0.7622(2) -0.0450(4) 0.5225(3) 0.0561(17) Uani 1 1 d . . . . .
H34_4 H 0.781725 -0.087902 0.520778 0.067 Uiso 1 1 calc R U . . .
C35_4 C 0.7704(3) 0.0256(4) 0.4985(3) 0.0612(19) Uani 1 1 d . . . . .
H35_4 H 0.794873 0.029903 0.479530 0.073 Uiso 1 1 calc R U . . .
C36_4 C 0.71527(18) -0.1314(4) 0.5721(2) 0.0417(13) Uani 1 1 d . . . . .
C1_4 C 0.7617(2) 0.3127(4) 0.4778(2) 0.0544(18) Uani 1 1 d . . . . .
F2_4 F 0.76416(17) 0.3796(2) 0.40635(16) 0.0706(12) Uani 1 1 d . . . . .
C2_4 C 0.7596(3) 0.3099(4) 0.4299(3) 0.0569(18) Uani 1 1 d . . . . .
O261_4 O 0.78119(15) 0.2224(3) 0.17911(18) 0.0584(12) Uani 1 1 d . . . . .
C3_4 C 0.7547(2) 0.2394(4) 0.4031(3) 0.0555(17) Uani 1 1 d . . . . .
O262_4 O 0.71419(15) 0.2613(3) 0.18193(18) 0.0579(12) Uani 1 1 d . . . . .
F6_4 F 0.74502(17) 0.1016(2) 0.40471(15) 0.0703(12) Uani 1 1 d . . . . .
C4_4 C 0.7501(3) 0.1715(4) 0.4283(3) 0.061(2) Uani 1 1 d . . . . .
O361_4 O 0.74404(13) -0.1804(3) 0.58193(18) 0.0540(11) Uani 1 1 d . . . . .
C5_4 C 0.7503(3) 0.1677(4) 0.4772(3) 0.0561(18) Uani 1 1 d . . . . .
O362_4 O 0.67763(12) -0.1478(2) 0.58019(18) 0.0482(11) Uani 1 1 d . . . . .
F4_4 F 0.75729(15) 0.2374(2) 0.54795(15) 0.0660(12) Uani 1 1 d . . . . .
C6_4 C 0.7567(2) 0.2380(4) 0.5006(3) 0.0571(18) Uani 1 1 d . . . . .
C10_4 C 0.7681(2) 0.3872(4) 0.5051(3) 0.0540(17) Uani 1 1 d . . . . .
C11_4 C 0.7400(2) 0.4506(4) 0.5008(3) 0.0548(17) Uani 1 1 d . . . . .
H11_4 H 0.716302 0.445787 0.480658 0.066 Uiso 1 1 calc R U . . .
C12_4 C 0.7464(2) 0.5196(4) 0.5254(2) 0.0480(15) Uani 1 1 d . . . . .
H12_4 H 0.726471 0.561871 0.523123 0.058 Uiso 1 1 calc R U . . .
C13_4 C 0.78242(19) 0.5292(4) 0.5542(2) 0.0468(15) Uani 1 1 d . . . . .
C14_4 C 0.8105(2) 0.4678(4) 0.5564(3) 0.0537(16) Uani 1 1 d . . . . .
H14_4 H 0.835505 0.474570 0.574268 0.064 Uiso 1 1 calc R U . . .
C15_4 C 0.8041(2) 0.3972(4) 0.5339(3) 0.0611(19) Uani 1 1 d . . . . .
H15_4 H 0.823691 0.354675 0.537400 0.073 Uiso 1 1 calc R U . . .
O161_4 O 0.76095(13) 0.6536(3) 0.58644(18) 0.0521(12) Uani 1 1 d . . . . .
O162_4 O 0.82831(13) 0.6291(3) 0.5832(2) 0.0587(13) Uani 1 1 d . . . . .
C21A_4 C 0.7165(5) 0.2281(16) 0.3298(7) 0.081(6) Uani 0.55(2) 1 d . . P B 3
H21A_4 H 0.691512 0.220489 0.347582 0.097 Uiso 0.55(2) 1 calc R U P B 3
C22A_4 C 0.7895(4) 0.2553(10) 0.3247(4) 0.052(4) Uani 0.55(2) 1 d . . P B 3
H22A_4 H 0.815591 0.263815 0.340325 0.062 Uiso 0.55(2) 1 calc R U P B 3
C24A_4 C 0.7881(5) 0.2571(12) 0.2754(4) 0.059(4) Uani 0.55(2) 1 d . . P B 3
H24A_4 H 0.812537 0.269506 0.257543 0.070 Uiso 0.55(2) 1 calc R U P B 3
C25A_4 C 0.7153(5) 0.2259(15) 0.2793(7) 0.086(6) Uani 0.55(2) 1 d . . P B 3
H25A_4 H 0.689342 0.213944 0.264181 0.103 Uiso 0.55(2) 1 calc R U P B 3
C21B_4 C 0.7240(7) 0.287(2) 0.3281(8) 0.082(7) Uani 0.45(2) 1 d . . P B 4
H21B_4 H 0.706013 0.320699 0.345848 0.099 Uiso 0.45(2) 1 calc R U P B 4
C22B_4 C 0.7789(6) 0.1965(13) 0.3255(6) 0.061(6) Uani 0.45(2) 1 d . . P B 4
H22B_4 H 0.798112 0.161453 0.340712 0.073 Uiso 0.45(2) 1 calc R U P B 4
C24B_4 C 0.7786(7) 0.2005(15) 0.2783(7) 0.070(6) Uani 0.45(2) 1 d . . P B 4
H24B_4 H 0.800376 0.173791 0.261702 0.085 Uiso 0.45(2) 1 calc R U P B 4
C25B_4 C 0.7201(8) 0.2858(14) 0.2792(8) 0.082(7) Uani 0.45(2) 1 d . . P B 4
H25B_4 H 0.698418 0.315190 0.263967 0.098 Uiso 0.45(2) 1 calc R U P B 4
O1_4 O 0.9920(4) 0.3053(8) 0.2145(4) 0.175(6) Uani 1 1 d . . . . .
C1_5 C 0.5029(2) -0.1423(4) 0.5307(3) 0.0501(16) Uani 1 1 d . . . . .
C2_5 C 0.5012(4) -0.1399(13) 0.4779(5) 0.135(6) Uani 1 1 d . . . . .
H2A_5 H 0.485217 -0.092738 0.467782 0.203 Uiso 1 1 calc R U . . .
H2B_5 H 0.487473 -0.188447 0.466195 0.203 Uiso 1 1 calc R U . . .
H2C_5 H 0.529931 -0.136800 0.465360 0.203 Uiso 1 1 calc R U . . .
O11_5 O 0.4731(2) -0.1262(5) 0.5560(2) 0.0883(19) Uani 1 1 d . . . . .
O12_5 O 0.5342(2) -0.1637(4) 0.5511(2) 0.0864(19) Uani 1 1 d . . . . .
C1_6 C 0.8608(4) 0.5852(9) 0.4758(4) 0.117(4) Uani 1 1 d D U . C 1
H1_6 H 0.840074 0.621832 0.486616 0.140 Uiso 1 1 calc R U . C 1
O1_6 O 0.8902(2) 0.5715(6) 0.5026(3) 0.109(3) Uani 1 1 d D U . C 1
N1_6 N 0.8548(5) 0.5536(9) 0.4323(4) 0.157(5) Uani 1 1 d D U . C 1
C2_6 C 0.8198(5) 0.5765(11) 0.4044(6) 0.153(6) Uani 1 1 d D U . C 1
H2A_6 H 0.797606 0.598361 0.424599 0.229 Uiso 1 1 calc R U . C 1
H2B_6 H 0.808936 0.529637 0.387546 0.229 Uiso 1 1 calc R U . C 1
H2C_6 H 0.828566 0.617350 0.381700 0.229 Uiso 1 1 calc R U . C 1
C3_6 C 0.8795(10) 0.498(2) 0.4086(11) 0.35(2) Uani 1 1 d D U . C 1
H3A_6 H 0.908192 0.499115 0.421299 0.530 Uiso 1 1 calc R U . C 1
H3B_6 H 0.880215 0.511424 0.375145 0.530 Uiso 1 1 calc R U . C 1
H3C_6 H 0.867526 0.444404 0.412717 0.530 Uiso 1 1 calc R U . C 1
C1_7 C 0.6476(8) 0.4497(12) 0.0902(8) 0.116(8) Uani 0.510(18) 1 d D U P D 1
H1_7 H 0.629459 0.427330 0.067176 0.139 Uiso 0.510(18) 1 calc R U P D 1
O1_7 O 0.6700(14) 0.4035(14) 0.1129(16) 0.070(2) Uani 0.510(18) 1 d D U P D 1
N1_7 N 0.6470(11) 0.5293(12) 0.0959(12) 0.177(13) Uani 0.510(18) 1 d D U P D 1
C2_7 C 0.6250(17) 0.581(2) 0.0651(16) 0.31(3) Uani 0.510(18) 1 d D U P D 1
H2A_7 H 0.614531 0.549711 0.038273 0.466 Uiso 0.510(18) 1 calc R U P D 1
H2B_7 H 0.643925 0.622811 0.053985 0.466 Uiso 0.510(18) 1 calc R U P D 1
H2C_7 H 0.601133 0.604809 0.081731 0.466 Uiso 0.510(18) 1 calc R U P D 1
C3_7 C 0.6716(19) 0.569(2) 0.1301(16) 0.26(3) Uani 0.510(18) 1 d D U P D 1
H3A_7 H 0.684718 0.616219 0.116197 0.393 Uiso 0.510(18) 1 calc R U P D 1
H3B_7 H 0.693637 0.532260 0.141393 0.393 Uiso 0.510(18) 1 calc R U P D 1
H3C_7 H 0.653658 0.584727 0.156395 0.393 Uiso 0.510(18) 1 calc R U P D 1
C1_8 C 0.6939(9) 0.4535(14) 0.1366(9) 0.143(10) Uani 0.490(18) 1 d D U P D 2
H1_8 H 0.713486 0.432490 0.158639 0.171 Uiso 0.490(18) 1 calc R U P D 2
O1_8 O 0.6741(14) 0.4039(14) 0.1142(17) 0.070(2) Uani 0.490(18) 1 d D U P D 2
N1_8 N 0.6919(11) 0.5332(14) 0.1344(11) 0.183(15) Uani 0.490(18) 1 d D U P D 2
C2_8 C 0.6631(19) 0.562(3) 0.1010(18) 0.26(3) Uani 0.490(18) 1 d D U P D 2
H2A_8 H 0.654918 0.616539 0.108939 0.391 Uiso 0.490(18) 1 calc R U P D 2
H2B_8 H 0.638118 0.527248 0.100803 0.391 Uiso 0.490(18) 1 calc R U P D 2
H2C_8 H 0.676296 0.560924 0.069894 0.391 Uiso 0.490(18) 1 calc R U P D 2
C3_8 C 0.7174(17) 0.589(3) 0.157(2) 0.34(3) Uani 0.490(18) 1 d D U P D 2
H3A_8 H 0.706374 0.643179 0.151088 0.507 Uiso 0.490(18) 1 calc R U P D 2
H3B_8 H 0.746139 0.585330 0.144577 0.507 Uiso 0.490(18) 1 calc R U P D 2
H3C_8 H 0.717558 0.578598 0.190667 0.507 Uiso 0.490(18) 1 calc R U P D 2
C1_9 C 0.8172(6) 0.0040(11) 0.1159(8) 0.064(6) Uani 0.324(14) 1 d D U P E 1
H1_9 H 0.834914 -0.027604 0.096420 0.076 Uiso 0.324(14) 1 calc R U P E 1
O1_9 O 0.8228(18) 0.0760(14) 0.113(2) 0.056(2) Uani 0.324(14) 1 d D U P E 1
N1_9 N 0.7903(7) -0.0379(10) 0.1421(8) 0.079(7) Uani 0.324(14) 1 d D U P E 1
C2_9 C 0.7867(12) -0.1218(11) 0.1428(13) 0.105(12) Uani 0.324(14) 1 d D U P E 1
H2A_9 H 0.797526 -0.142420 0.172653 0.158 Uiso 0.324(14) 1 calc R U P E 1
H2B_9 H 0.803007 -0.144587 0.116844 0.158 Uiso 0.324(14) 1 calc R U P E 1
H2C_9 H 0.757015 -0.136899 0.139389 0.158 Uiso 0.324(14) 1 calc R U P E 1
C3_9 C 0.7629(12) 0.004(2) 0.1731(13) 0.129(15) Uani 0.324(14) 1 d D U P E 1
H3A_9 H 0.767930 0.062028 0.170190 0.194 Uiso 0.324(14) 1 calc R U P E 1
H3B_9 H 0.768383 -0.012484 0.205507 0.194 Uiso 0.324(14) 1 calc R U P E 1
H3C_9 H 0.733563 -0.007528 0.165004 0.194 Uiso 0.324(14) 1 calc R U P E 1
C1_10 C 0.8474(7) 0.0256(9) 0.0899(8) 0.125(7) Uani 0.648(15) 1 d D U P E 2
H1_10 H 0.868815 0.046667 0.070051 0.150 Uiso 0.648(15) 1 calc R U P E 2
O1_10 O 0.8269(9) 0.0749(7) 0.1125(11) 0.056(2) Uani 0.648(15) 1 d D U P E 2
N1_10 N 0.8431(6) -0.0547(8) 0.0899(5) 0.112(5) Uani 0.648(15) 1 d D U P E 2
C2_10 C 0.8119(7) -0.0806(14) 0.1195(9) 0.138(8) Uani 0.648(15) 1 d D U P E 2
H2A_10 H 0.799415 -0.034562 0.135575 0.208 Uiso 0.648(15) 1 calc R U P E 2
H2B_10 H 0.823862 -0.117501 0.142668 0.208 Uiso 0.648(15) 1 calc R U P E 2
H2C_10 H 0.790168 -0.108344 0.101245 0.208 Uiso 0.648(15) 1 calc R U P E 2
C3_10 C 0.8658(12) -0.109(2) 0.0643(13) 0.253(19) Uani 0.648(15) 1 d D U P E 2
H3A_10 H 0.891227 -0.082984 0.052059 0.379 Uiso 0.648(15) 1 calc R U P E 2
H3B_10 H 0.848622 -0.128408 0.038183 0.379 Uiso 0.648(15) 1 calc R U P E 2
H3C_10 H 0.873825 -0.153928 0.084461 0.379 Uiso 0.648(15) 1 calc R U P E 2
C1_11 C 0.6301(6) -0.0711(12) 0.4694(5) 0.180(7) Uani 1 1 d D U . F 1
H1_11 H 0.621083 -0.020592 0.481058 0.216 Uiso 1 1 calc R U . F 1
O1_11 O 0.6212(3) -0.1253(6) 0.4934(3) 0.104(2) Uani 1 1 d D U . F 1
N1_11 N 0.6506(7) -0.0674(14) 0.4290(6) 0.222(9) Uani 1 1 d D U . F 1
C2_11 C 0.6450(11) 0.0112(17) 0.4094(10) 0.307(17) Uani 1 1 d D U . F 1
H2A_11 H 0.672258 0.032004 0.398871 0.460 Uiso 1 1 calc R U . F 1
H2B_11 H 0.633167 0.046944 0.433230 0.460 Uiso 1 1 calc R U . F 1
H2C_11 H 0.625687 0.008065 0.382582 0.460 Uiso 1 1 calc R U . F 1
C3_11 C 0.6778(11) -0.1188(18) 0.4052(10) 0.303(17) Uani 1 1 d D U . F 1
H3A_11 H 0.705742 -0.116907 0.419901 0.455 Uiso 1 1 calc R U . F 1
H3B_11 H 0.680063 -0.102018 0.372371 0.455 Uiso 1 1 calc R U . F 1
H3C_11 H 0.666851 -0.173576 0.406708 0.455 Uiso 1 1 calc R U . F 1
C1_12 C 0.7310(6) 0.5002(14) 0.3022(7) 0.128(8) Uani 0.666(14) 1 d . U P G 5
H1A_12 H 0.746293 0.528131 0.327191 0.192 Uiso 0.666(14) 1 calc R U P G 5
H1B_12 H 0.719590 0.449836 0.314379 0.192 Uiso 0.666(14) 1 calc R U P G 5
H1C_12 H 0.707865 0.534090 0.291015 0.192 Uiso 0.666(14) 1 calc R U P G 5
C2_12 C 0.7598(8) 0.4833(12) 0.2633(9) 0.134(8) Uani 0.666(14) 1 d . U P G 5
C3_12 C 0.8027(10) 0.5075(19) 0.2690(11) 0.178(11) Uani 0.666(14) 1 d . U P G 5
H3_12 H 0.812401 0.531808 0.297141 0.214 Uiso 0.666(14) 1 calc R U P G 5
C4_12 C 0.8298(12) 0.494(2) 0.2309(13) 0.202(13) Uani 0.666(14) 1 d . U P G 5
H4_12 H 0.857187 0.516430 0.229893 0.242 Uiso 0.666(14) 1 calc R U P G 5
C5_12 C 0.8163(10) 0.4496(19) 0.1977(9) 0.162(10) Uani 0.666(14) 1 d . U P G 5
H5_12 H 0.835832 0.424206 0.177230 0.194 Uiso 0.666(14) 1 calc R U P G 5
C6_12 C 0.7776(10) 0.4393(19) 0.1917(13) 0.182(12) Uani 0.666(14) 1 d . U P G 5
H6_12 H 0.768624 0.422507 0.161473 0.218 Uiso 0.666(14) 1 calc R U P G 5
C7_12 C 0.7480(9) 0.4499(14) 0.2240(11) 0.157(10) Uani 0.666(14) 1 d . U P G 5
H7_12 H 0.719603 0.434050 0.218735 0.188 Uiso 0.666(14) 1 calc R U P G 5
C1_13 C 0.7677(7) -0.0273(15) 0.3033(9) 0.125(8) Uani 0.577(14) 1 d . U P H 5
H1A_13 H 0.772273 -0.085351 0.303510 0.188 Uiso 0.577(14) 1 calc R U P H 5
H1B_13 H 0.757824 -0.010026 0.334278 0.188 Uiso 0.577(14) 1 calc R U P H 5
H1C_13 H 0.794218 -0.000059 0.295863 0.188 Uiso 0.577(14) 1 calc R U P H 5
C2_13 C 0.7362(8) -0.0072(11) 0.2680(9) 0.114(7) Uani 0.577(14) 1 d . U P H 5
C3_13 C 0.7453(8) 0.0360(11) 0.2299(9) 0.112(7) Uani 0.577(14) 1 d . U P H 5
H3_13 H 0.771836 0.061718 0.226872 0.135 Uiso 0.577(14) 1 calc R U P H 5
C4_13 C 0.7168(11) 0.0421(15) 0.1968(12) 0.150(11) Uani 0.577(14) 1 d . U P H 5
H4_13 H 0.726258 0.061783 0.167343 0.180 Uiso 0.577(14) 1 calc R U P H 5
C5_13 C 0.6757(11) 0.024(2) 0.2000(14) 0.185(13) Uani 0.577(14) 1 d . U P H 5
H5_13 H 0.656111 0.036984 0.176055 0.222 Uiso 0.577(14) 1 calc R U P H 5
C6_13 C 0.6644(11) -0.015(3) 0.2386(14) 0.195(14) Uani 0.577(14) 1 d . U P H 5
H6_13 H 0.635995 -0.031065 0.243348 0.234 Uiso 0.577(14) 1 calc R U P H 5
C7_13 C 0.6947(9) -0.030(2) 0.2718(10) 0.166(12) Uani 0.577(14) 1 d . U P H 5
H7_13 H 0.686538 -0.058925 0.299090 0.199 Uiso 0.577(14) 1 calc R U P H 5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O362_2 2.251(10) 2_754 ?
Ca1 O161_2 2.275(6) 2_764 ?
Ca1 O262_1 2.335(5) 1_545 ?
Ca1 O1_4 2.342(11) . ?
Ca1 O161_1 2.355(5) . ?
Ca1 O362_3 2.49(2) 2_754 ?
Ca1 O11_5 2.544(7) 4_654 ?
Ca1 O12_5 2.559(7) 4_654 ?
Ca1 O161_3 2.606(19) 2_764 ?
Ca1 C1_5 2.990(8) 4_654 ?
Ca1 Ca5 3.6150(17) 4_654 ?
Ca1 Ca2 3.7468(19) 2_764 ?
Ca4 O261_4 2.304(5) . ?
Ca4 O1_9 2.31(3) . ?
Ca4 O1_10 2.354(16) . ?
Ca4 O161_4 2.392(4) 4_644 ?
Ca4 O261_3 2.40(3) 1_554 ?
Ca4 O261_2 2.410(17) 1_554 ?
Ca4 O261_1 2.427(4) 1_545 ?
Ca4 O361_4 2.519(5) 4_654 ?
Ca4 O362_4 2.523(4) 4_654 ?
Ca4 O262_2 2.731(7) 1_554 ?
Ca4 C36_4 2.888(6) 4_654 ?
Ca4 C26_2 2.959(8) 1_554 ?
Ca2 O162_3 2.18(2) . ?
Ca2 O362_1 2.283(8) . ?
Ca2 O161_3 2.31(2) . ?
Ca2 O162_2 2.321(9) . ?
Ca2 O11_5 2.334(6) 3 ?
Ca2 O162_4 2.350(4) . ?
Ca2 O1_6 2.370(8) . ?
Ca2 O361_3 2.42(4) 1_565 ?
Ca2 O361_2 2.499(12) 1_565 ?
Ca2 C16_3 2.51(3) . ?
Ca2 O362_3 2.53(3) 1_565 ?
Ca2 O362_2 2.654(10) 1_565 ?
Ca3 O361_3 2.19(4) 4_654 ?
Ca3 O1_8 2.33(3) . ?
Ca3 O262_4 2.336(5) . ?
Ca3 O361_4 2.345(4) 4_654 ?
Ca3 O1_7 2.35(3) . ?
Ca3 O361_1 2.388(6) 4_644 ?
Ca3 O361_2 2.425(11) 4_654 ?
Ca3 O162_4 2.482(4) 4_644 ?
Ca3 O161_4 2.526(4) 4_644 ?
Ca3 C16_4 2.881(6) 4_644 ?
Ca3 C36_1 3.189(9) 4_644 ?
Ca3 C1_8 3.22(2) . ?
Ca5 O262_3 2.26(2) 4_644 ?
Ca5 O12_5 2.297(6) . ?
Ca5 O362_4 2.355(4) . ?
Ca5 O1_11 2.361(8) . ?
Ca5 O262_2 2.391(7) 4_644 ?
Ca5 O162_1 2.405(6) 4_645 ?
Ca5 O261_1 2.493(5) 4_635 ?
Ca5 O161_1 2.558(6) 4_645 ?
Ca5 O262_1 2.670(6) 4_635 ?
Ca5 C16_1 2.747(10) 4_645 ?
Ca5 C26_1 2.947(7) 4_635 ?
C16_1 O161_1 1.213(9) . ?
C16_1 O162_1 1.218(12) . ?
C16_1 C13_1 1.568(12) . ?
C20_1 C25_1 1.372(10) . ?
C20_1 C21_1 1.374(12) . ?
C20_1 C3_1 1.498(11) . ?
C21_1 C22_1 1.401(12) . ?
C22_1 C23_1 1.411(10) . ?
C23_1 C24_1 1.362(11) . ?
C23_1 C26_1 1.491(10) . ?
C24_1 C25_1 1.400(10) . ?
C26_1 O261_1 1.242(7) . ?
C26_1 O262_1 1.298(9) . ?
C30_1 C35_1 1.373(13) . ?
C30_1 C31_1 1.380(13) . ?
C30_1 C5_1 1.507(12) . ?
C31_1 C32_1 1.365(14) . ?
C32_1 C33_1 1.348(14) . ?
C33_1 C34_1 1.392(13) . ?
C33_1 C36_1 1.520(12) . ?
C34_1 C35_1 1.382(12) . ?
C36_1 O361_1 1.228(11) . ?
C36_1 O362_1 1.290(13) . ?
C1_1 C6_1 1.376(12) . ?
C1_1 C2_1 1.386(11) . ?
C1_1 C10_1 1.519(10) . ?
F2_1 C2_1 1.353(9) . ?
C2_1 C3_1 1.394(10) . ?
C3_1 C4_1 1.393(11) . ?
F4_1 C4_1 1.374(9) . ?
C4_1 C5_1 1.369(13) . ?
C5_1 C6_1 1.349(13) . ?
F6_1 C6_1 1.354(11) . ?
C10_1 C11_1 1.363(11) . ?
C10_1 C15_1 1.366(13) . ?
C11_1 C12_1 1.463(12) . ?
C12_1 C13_1 1.320(13) . ?
C13_1 C14_1 1.403(11) . ?
C14_1 C15_1 1.377(11) . ?
C1_2 C2_2 1.383(16) . ?
C1_2 C6_2 1.430(16) . ?
C1_2 C10_2 1.473(17) . ?
C2_2 F2_2 1.325(15) . ?
C2_2 C3_2 1.367(15) . ?
C3_2 C4_2 1.406(15) . ?
C3_2 C20_2 1.450(15) . ?
C4_2 F4_2 1.366(14) . ?
C4_2 C5_2 1.385(15) . ?
C5_2 C30_2 1.443(15) . ?
C5_2 C6_2 1.446(15) . ?
C6_2 F6_2 1.283(12) . ?
C10_2 C11_2 1.381(18) . ?
C10_2 C15_2 1.40(2) . ?
C11_2 C12_2 1.383(16) . ?
C12_2 C13_2 1.49(2) . ?
C13_2 C14_2 1.321(18) . ?
C13_2 C16_2 1.441(17) . ?
C14_2 C15_2 1.326(18) . ?
C16_2 O162_2 1.234(14) . ?
C16_2 O161_2 1.303(13) . ?
C20_2 C21_2 1.401(17) . ?
C20_2 C25_2 1.462(16) . ?
C21_2 C22_2 1.377(17) . ?
C22_2 C23_2 1.405(17) . ?
C23_2 C24_2 1.37(2) . ?
C23_2 C26_2 1.467(17) . ?
C24_2 C25_2 1.388(14) . ?
C26_2 O261_2 1.121(16) . ?
C26_2 O262_2 1.234(10) . ?
C30_2 C31_2 1.380(17) . ?
C30_2 C35_2 1.415(16) . ?
C31_2 C32_2 1.415(16) . ?
C32_2 C33_2 1.369(16) . ?
C33_2 C34_2 1.381(17) . ?
C33_2 C36_2 1.429(18) . ?
C34_2 C35_2 1.407(15) . ?
C36_2 O362_2 1.245(15) . ?
C36_2 O361_2 1.312(17) . ?
C1_3 C2_3 1.37(5) . ?
C1_3 C6_3 1.39(4) . ?
C1_3 C10_3 1.40(5) . ?
C2_3 C3_3 1.35(5) . ?
C2_3 F2_3 1.41(4) . ?
C3_3 C4_3 1.40(2) . ?
C3_3 C20_3 1.63(5) . ?
C4_3 C5_3 1.41(2) . ?
C4_3 F4_3 1.44(2) . ?
C5_3 C30_3 1.52(4) . ?
C5_3 C6_3 1.66(4) . ?
C6_3 F6_3 1.19(4) . ?
C10_3 C11_3 1.36(4) . ?
C10_3 C15_3 1.40(3) . ?
C11_3 C12_3 1.40(3) . ?
C12_3 C13_3 1.34(5) . ?
C13_3 C14_3 1.38(2) . ?
C13_3 C16_3 1.52(3) . ?
C14_3 C15_3 1.398(19) . ?
C16_3 O162_3 1.24(3) . ?
C16_3 O161_3 1.27(4) . ?
C20_3 C25_3 1.20(5) . ?
C20_3 C21_3 1.46(4) . ?
C21_3 C22_3 1.42(2) . ?
C22_3 C23_3 1.40(3) . ?
C23_3 C24_3 1.46(6) . ?
C23_3 C26_3 1.65(4) . ?
C24_3 C25_3 1.38(3) . ?
C26_3 O261_3 1.41(3) . ?
C26_3 O262_3 1.43(3) . ?
C30_3 C35_3 1.34(5) . ?
C30_3 C31_3 1.44(4) . ?
C31_3 C32_3 1.32(4) . ?
C32_3 C33_3 1.41(5) . ?
C33_3 C34_3 1.46(5) . ?
C33_3 C36_3 1.47(4) . ?
C34_3 C35_3 1.34(4) . ?
C36_3 O361_3 1.24(5) . ?
C36_3 O362_3 1.35(4) . ?
C16_4 O162_4 1.249(8) . ?
C16_4 O161_4 1.272(7) . ?
C16_4 C13_4 1.468(9) . ?
C20_4 C21A_4 1.321(19) . ?
C20_4 C22B_4 1.330(18) . ?
C20_4 C21B_4 1.36(3) . ?
C20_4 C22A_4 1.410(15) . ?
C20_4 C3_4 1.480(11) . ?
C23_4 C25A_4 1.333(18) . ?
C23_4 C24B_4 1.35(2) . ?
C23_4 C25B_4 1.41(2) . ?
C23_4 C24A_4 1.419(16) . ?
C23_4 C26_4 1.500(11) . ?
C26_4 O262_4 1.242(8) . ?
C26_4 O261_4 1.257(8) . ?
C30_4 C31_4 1.395(11) . ?
C30_4 C35_4 1.403(11) . ?
C30_4 C5_4 1.493(9) . ?
C31_4 C32_4 1.372(11) . ?
C32_4 C33_4 1.394(10) . ?
C33_4 C34_4 1.392(9) . ?
C33_4 C36_4 1.493(9) . ?
C34_4 C35_4 1.386(10) . ?
C36_4 O362_4 1.247(7) . ?
C36_4 O361_4 1.258(8) . ?
C1_4 C2_4 1.367(10) . ?
C1_4 C6_4 1.416(9) . ?
C1_4 C10_4 1.482(8) . ?
F2_4 C2_4 1.351(8) . ?
C2_4 C3_4 1.413(9) . ?
C3_4 C4_4 1.349(10) . ?
F6_4 C4_4 1.357(7) . ?
C4_4 C5_4 1.393(11) . ?
C5_4 C6_4 1.366(9) . ?
F4_4 C6_4 1.348(9) . ?
C10_4 C11_4 1.389(10) . ?
C10_4 C15_4 1.416(11) . ?
C11_4 C12_4 1.365(9) . ?
C12_4 C13_4 1.416(10) . ?
C13_4 C14_4 1.360(9) . ?
C14_4 C15_4 1.357(10) . ?
C21A_4 C25A_4 1.44(3) . ?
C22A_4 C24A_4 1.406(17) . ?
C21B_4 C25B_4 1.40(3) . ?
C22B_4 C24B_4 1.35(3) . ?
C1_5 O12_5 1.206(9) . ?
C1_5 O11_5 1.220(9) . ?
C1_5 C2_5 1.507(17) . ?
C1_6 O1_6 1.227(12) . ?
C1_6 N1_6 1.363(13) . ?
N1_6 C3_6 1.389(18) . ?
N1_6 C2_6 1.420(16) . ?
C1_7 O1_7 1.233(18) . ?
C1_7 N1_7 1.338(17) . ?
N1_7 C2_7 1.41(2) . ?
N1_7 C3_7 1.41(2) . ?
C1_8 O1_8 1.222(18) . ?
C1_8 N1_8 1.334(17) . ?
N1_8 C3_8 1.39(2) . ?
N1_8 C2_8 1.40(2) . ?
C1_9 O1_9 1.219(17) . ?
C1_9 N1_9 1.332(16) . ?
N1_9 C2_9 1.406(19) . ?
N1_9 C3_9 1.43(2) . ?
C1_10 O1_10 1.232(17) . ?
C1_10 N1_10 1.348(15) . ?
N1_10 C3_10 1.365(19) . ?
N1_10 C2_10 1.370(19) . ?
C1_11 O1_11 1.169(14) . ?
C1_11 N1_11 1.324(15) . ?
N1_11 C3_11 1.394(19) . ?
N1_11 C2_11 1.44(2) . ?
C1_12 C2_12 1.47(3) . ?
C2_12 C7_12 1.31(3) . ?
C2_12 C3_12 1.43(4) . ?
C3_12 C4_12 1.40(4) . ?
C4_12 C5_12 1.27(4) . ?
C5_12 C6_12 1.25(4) . ?
C6_12 C7_12 1.33(4) . ?
C1_13 C2_13 1.46(3) . ?
C2_13 C3_13 1.34(3) . ?
C2_13 C7_13 1.38(4) . ?
C3_13 C4_13 1.31(3) . ?
C4_13 C5_13 1.34(4) . ?
C5_13 C6_13 1.32(5) . ?
C6_13 C7_13 1.37(5) . ?

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
O362_2 Ca1 O161_2 90.5(3) 2_754 2_764 ?
O362_2 Ca1 O262_1 104.1(3) 2_754 1_545 ?
O161_2 Ca1 O262_1 160.0(3) 2_764 1_545 ?
O362_2 Ca1 O1_4 84.8(4) 2_754 . ?
O161_2 Ca1 O1_4 84.8(4) 2_764 . ?
O262_1 Ca1 O1_4 83.1(4) 1_545 . ?
O362_2 Ca1 O161_1 176.6(3) 2_754 . ?
O161_2 Ca1 O161_1 87.9(2) 2_764 . ?
O262_1 Ca1 O161_1 78.17(19) 1_545 . ?
O1_4 Ca1 O161_1 98.1(4) . . ?
O362_2 Ca1 O362_3 11.7(5) 2_754 2_754 ?
O161_2 Ca1 O362_3 98.3(6) 2_764 2_754 ?
O262_1 Ca1 O362_3 98.4(6) 1_545 2_754 ?
O1_4 Ca1 O362_3 94.2(6) . 2_754 ?
O161_1 Ca1 O362_3 166.7(5) . 2_754 ?
O362_2 Ca1 O11_5 75.0(3) 2_754 4_654 ?
O161_2 Ca1 O11_5 85.0(3) 2_764 4_654 ?
O262_1 Ca1 O11_5 111.7(2) 1_545 4_654 ?
O1_4 Ca1 O11_5 157.2(4) . 4_654 ?
O161_1 Ca1 O11_5 101.9(2) . 4_654 ?
O362_2 Ca1 O12_5 104.8(3) 2_754 4_654 ?
O161_2 Ca1 O12_5 120.4(3) 2_764 4_654 ?
O262_1 Ca1 O12_5 69.4(2) 1_545 4_654 ?
O1_4 Ca1 O12_5 152.3(3) . 4_654 ?
O161_1 Ca1 O12_5 73.6(2) . 4_654 ?
O362_3 Ca1 O12_5 93.2(5) 2_754 4_654 ?
O11_5 Ca1 O12_5 47.2(2) 4_654 4_654 ?
O362_2 Ca1 O161_3 67.1(5) 2_754 2_764 ?
O161_2 Ca1 O161_3 31.4(5) 2_764 2_764 ?
O262_1 Ca1 O161_3 168.5(5) 1_545 2_764 ?
O1_4 Ca1 O161_3 102.7(6) . 2_764 ?
O161_1 Ca1 O161_3 110.3(5) . 2_764 ?
O11_5 Ca1 O161_3 59.8(5) 4_654 2_764 ?
O12_5 Ca1 O161_3 104.9(5) 4_654 2_764 ?
O362_2 Ca1 C1_5 89.7(3) 2_754 4_654 ?
O161_2 Ca1 C1_5 103.5(3) 2_764 4_654 ?
O262_1 Ca1 C1_5 90.3(2) 1_545 4_654 ?
O1_4 Ca1 C1_5 170.1(4) . 4_654 ?
O161_1 Ca1 C1_5 87.8(2) . 4_654 ?
O11_5 Ca1 C1_5 23.76(17) 4_654 4_654 ?
O12_5 Ca1 C1_5 23.49(17) 4_654 4_654 ?
O362_2 Ca1 Ca5 135.2(3) 2_754 4_654 ?
O161_2 Ca1 Ca5 127.5(2) 2_764 4_654 ?
O262_1 Ca1 Ca5 47.56(14) 1_545 4_654 ?
O1_4 Ca1 Ca5 117.4(3) . 4_654 ?
O161_1 Ca1 Ca5 44.84(15) . 4_654 ?
O11_5 Ca1 Ca5 84.90(14) 4_654 4_654 ?
O12_5 Ca1 Ca5 39.19(14) 4_654 4_654 ?
C1_5 Ca1 Ca5 61.82(12) 4_654 4_654 ?
O362_2 Ca1 Ca2 44.3(3) 2_754 2_764 ?
O161_2 Ca1 Ca2 68.8(2) 2_764 2_764 ?
O262_1 Ca1 Ca2 131.13(15) 1_545 2_764 ?
O1_4 Ca1 Ca2 119.4(4) . 2_764 ?
O161_1 Ca1 Ca2 132.26(15) . 2_764 ?
O11_5 Ca1 Ca2 37.81(13) 4_654 2_764 ?
O12_5 Ca1 Ca2 83.14(14) 4_654 2_764 ?
C1_5 Ca1 Ca2 60.28(12) 4_654 2_764 ?
Ca5 Ca1 Ca2 122.09(5) 4_654 2_764 ?
O261_4 Ca4 O1_9 93.7(14) . . ?
O261_4 Ca4 O1_10 94.9(7) . . ?
O261_4 Ca4 O161_4 85.09(18) . 4_644 ?
O1_9 Ca4 O161_4 81.0(15) . 4_644 ?
O261_4 Ca4 O261_3 157.5(6) . 1_554 ?
O1_9 Ca4 O261_3 81.0(17) . 1_554 ?
O161_4 Ca4 O261_3 72.5(6) 4_644 1_554 ?
O261_4 Ca4 O261_2 165.5(4) . 1_554 ?
O1_9 Ca4 O261_2 86.3(15) . 1_554 ?
O161_4 Ca4 O261_2 80.6(4) 4_644 1_554 ?
O261_4 Ca4 O261_1 83.80(18) . 1_545 ?
O1_9 Ca4 O261_1 93.3(15) . 1_545 ?
O161_4 Ca4 O261_1 167.15(18) 4_644 1_545 ?
O261_2 Ca4 O261_1 110.7(4) 1_554 1_545 ?
O261_4 Ca4 O361_4 86.53(17) . 4_654 ?
O1_9 Ca4 O361_4 151.1(15) . 4_654 ?
O161_4 Ca4 O361_4 70.24(15) 4_644 4_654 ?
O261_2 Ca4 O361_4 86.5(4) 1_554 4_654 ?
O261_1 Ca4 O361_4 115.38(15) 1_545 4_654 ?
O261_4 Ca4 O362_4 103.34(18) . 4_654 ?
O1_9 Ca4 O362_4 154.0(13) . 4_654 ?
O161_4 Ca4 O362_4 119.49(15) 4_644 4_654 ?
O261_2 Ca4 O362_4 82.0(3) 1_554 4_654 ?
O261_1 Ca4 O362_4 69.60(14) 1_545 4_654 ?
O361_4 Ca4 O362_4 51.19(14) 4_654 4_654 ?
O261_4 Ca4 O262_2 148.8(2) . 1_554 ?
O1_9 Ca4 O262_2 83.6(13) . 1_554 ?
O161_4 Ca4 O262_2 124.8(2) 4_644 1_554 ?
O261_2 Ca4 O262_2 45.7(4) 1_554 1_554 ?
O261_1 Ca4 O262_2 65.4(2) 1_545 1_554 ?
O361_4 Ca4 O262_2 110.5(2) 4_654 1_554 ?
O362_4 Ca4 O262_2 71.6(2) 4_654 1_554 ?
O261_4 Ca4 C36_4 97.02(18) . 4_654 ?
O1_9 Ca4 C36_4 168.0(16) . 4_654 ?
O161_4 Ca4 C36_4 94.57(16) 4_644 4_654 ?
O261_2 Ca4 C36_4 82.0(4) 1_554 4_654 ?
O261_1 Ca4 C36_4 93.17(15) 1_545 4_654 ?
O361_4 Ca4 C36_4 25.76(15) 4_654 4_654 ?
O362_4 Ca4 C36_4 25.53(15) 4_654 4_654 ?
O262_2 Ca4 C36_4 90.0(2) 1_554 4_654 ?
O261_4 Ca4 C26_2 172.9(2) . 1_554 ?
O1_9 Ca4 C26_2 83.2(13) . 1_554 ?
O161_4 Ca4 C26_2 100.67(19) 4_644 1_554 ?
O261_2 Ca4 C26_2 21.1(4) 1_554 1_554 ?
O261_1 Ca4 C26_2 89.99(19) 1_545 1_554 ?
O361_4 Ca4 C26_2 99.3(2) 4_654 1_554 ?
O362_4 Ca4 C26_2 77.57(18) 4_654 1_554 ?
O262_2 Ca4 C26_2 24.6(2) 1_554 1_554 ?
C36_4 Ca4 C26_2 86.75(19) 4_654 1_554 ?
O162_3 Ca2 O362_1 146.0(7) . . ?
O162_3 Ca2 O161_3 59.0(8) . . ?
O362_1 Ca2 O161_3 150.8(5) . . ?
O362_1 Ca2 O162_2 176.0(3) . . ?
O362_1 Ca2 O11_5 96.3(3) . 3 ?
O162_2 Ca2 O11_5 87.0(3) . 3 ?
O162_3 Ca2 O162_4 87.3(6) . . ?
O362_1 Ca2 O162_4 87.4(2) . . ?
O161_3 Ca2 O162_4 113.7(5) . . ?
O162_2 Ca2 O162_4 89.8(3) . . ?
O11_5 Ca2 O162_4 168.2(2) 3 . ?
O362_1 Ca2 O1_6 84.8(3) . . ?
O162_2 Ca2 O1_6 97.8(3) . . ?
O11_5 Ca2 O1_6 84.8(3) 3 . ?
O162_4 Ca2 O1_6 84.4(2) . . ?
O362_1 Ca2 O361_3 71.6(7) . 1_565 ?
O162_2 Ca2 O361_3 104.7(7) . 1_565 ?
O11_5 Ca2 O361_3 123.6(10) 3 1_565 ?
O162_4 Ca2 O361_3 68.2(10) . 1_565 ?
O1_6 Ca2 O361_3 144.0(8) . 1_565 ?
O362_1 Ca2 O361_2 80.1(3) . 1_565 ?
O162_2 Ca2 O361_2 96.2(3) . 1_565 ?
O11_5 Ca2 O361_2 121.8(3) 3 1_565 ?
O162_4 Ca2 O361_2 69.8(3) . 1_565 ?
O1_6 Ca2 O361_2 150.5(3) . 1_565 ?
O162_3 Ca2 C16_3 29.7(7) . . ?
O362_1 Ca2 C16_3 173.3(10) . . ?
O161_3 Ca2 C16_3 30.3(9) . . ?
O11_5 Ca2 C16_3 78.7(10) 3 . ?
O162_4 Ca2 C16_3 96.7(10) . . ?
O361_3 Ca2 C16_3 114.8(11) 1_565 . ?
O362_1 Ca2 O362_3 75.9(5) . 1_565 ?
O162_2 Ca2 O362_3 103.2(5) . 1_565 ?
O11_5 Ca2 O362_3 69.6(6) 3 1_565 ?
O162_4 Ca2 O362_3 122.2(6) . 1_565 ?
O1_6 Ca2 O362_3 145.6(5) . 1_565 ?
O361_2 Ca2 O362_3 53.0(7) 1_565 1_565 ?
O362_1 Ca2 O362_2 86.8(3) . 1_565 ?
O162_2 Ca2 O362_2 92.1(3) . 1_565 ?
O11_5 Ca2 O362_2 71.6(3) 3 1_565 ?
O162_4 Ca2 O362_2 119.9(3) . 1_565 ?
O1_6 Ca2 O362_2 153.9(3) . 1_565 ?
O361_2 Ca2 O362_2 50.3(4) 1_565 1_565 ?
O361_3 Ca3 O1_8 88.3(16) 4_654 . ?
O361_3 Ca3 O262_4 91.3(9) 4_654 . ?
O1_8 Ca3 O262_4 90.7(9) . . ?
O262_4 Ca3 O361_4 89.32(18) . 4_654 ?
O262_4 Ca3 O1_7 92.6(9) . . ?
O361_4 Ca3 O1_7 85.6(12) 4_654 . ?
O262_4 Ca3 O361_1 169.9(2) . 4_644 ?
O361_4 Ca3 O361_1 81.0(2) 4_654 4_644 ?
O1_7 Ca3 O361_1 83.9(10) . 4_644 ?
O262_4 Ca3 O361_2 84.1(3) . 4_654 ?
O361_4 Ca3 O361_2 171.0(3) 4_654 4_654 ?
O1_7 Ca3 O361_2 88.5(13) . 4_654 ?
O361_1 Ca3 O361_2 105.2(3) 4_644 4_654 ?
O262_4 Ca3 O162_4 105.0(2) . 4_644 ?
O361_4 Ca3 O162_4 118.88(17) 4_654 4_644 ?
O1_7 Ca3 O162_4 149.3(8) . 4_644 ?
O361_1 Ca3 O162_4 82.4(2) 4_644 4_644 ?
O361_2 Ca3 O162_4 69.0(3) 4_654 4_644 ?
O262_4 Ca3 O161_4 87.23(16) . 4_644 ?
O361_4 Ca3 O161_4 70.85(16) 4_654 4_644 ?
O1_7 Ca3 O161_4 156.5(12) . 4_644 ?
O361_1 Ca3 O161_4 92.3(2) 4_644 4_644 ?
O361_2 Ca3 O161_4 114.8(3) 4_654 4_644 ?
O162_4 Ca3 O161_4 51.59(14) 4_644 4_644 ?
O262_4 Ca3 C16_4 98.66(19) . 4_644 ?
O361_4 Ca3 C16_4 94.52(18) 4_654 4_644 ?
O1_7 Ca3 C16_4 168.8(9) . 4_644 ?
O361_1 Ca3 C16_4 85.1(2) 4_644 4_644 ?
O361_2 Ca3 C16_4 92.5(3) 4_654 4_644 ?
O162_4 Ca3 C16_4 25.56(16) 4_644 4_644 ?
O161_4 Ca3 C16_4 26.16(15) 4_644 4_644 ?
O262_4 Ca3 C36_1 169.3(2) . 4_644 ?
O361_4 Ca3 C36_1 100.3(2) 4_654 4_644 ?
O1_7 Ca3 C36_1 83.7(8) . 4_644 ?
O361_1 Ca3 C36_1 19.4(3) 4_644 4_644 ?
O361_2 Ca3 C36_1 85.8(3) 4_654 4_644 ?
O162_4 Ca3 C36_1 74.4(2) 4_644 4_644 ?
O161_4 Ca3 C36_1 100.2(2) 4_644 4_644 ?
C16_4 Ca3 C36_1 85.2(2) 4_644 4_644 ?
O361_3 Ca3 C1_8 99.2(11) 4_654 . ?
O1_8 Ca3 C1_8 17.6(7) . . ?
O262_4 Ca3 C1_8 76.8(5) . . ?
O361_4 Ca3 C1_8 72.4(5) 4_654 . ?
O361_1 Ca3 C1_8 97.4(5) 4_644 . ?
O162_4 Ca3 C1_8 168.3(5) 4_644 . ?
O161_4 Ca3 C1_8 139.9(5) 4_644 . ?
C16_4 Ca3 C1_8 166.1(5) 4_644 . ?
C36_1 Ca3 C1_8 101.6(6) 4_644 . ?
O262_3 Ca5 O12_5 88.8(6) 4_644 . ?
O262_3 Ca5 O362_4 91.6(6) 4_644 . ?
O12_5 Ca5 O362_4 170.4(2) . . ?
O12_5 Ca5 O1_11 89.4(3) . . ?
O362_4 Ca5 O1_11 81.5(2) . . ?
O12_5 Ca5 O262_2 101.0(3) . 4_644 ?
O362_4 Ca5 O262_2 80.9(2) . 4_644 ?
O1_11 Ca5 O262_2 82.4(3) . 4_644 ?
O12_5 Ca5 O162_1 91.3(2) . 4_645 ?
O362_4 Ca5 O162_1 84.23(17) . 4_645 ?
O1_11 Ca5 O162_1 80.4(3) . 4_645 ?
O262_2 Ca5 O162_1 158.7(3) 4_644 4_645 ?
O12_5 Ca5 O261_1 118.2(2) . 4_635 ?
O362_4 Ca5 O261_1 71.26(15) . 4_635 ?
O1_11 Ca5 O261_1 143.4(2) . 4_635 ?
O262_2 Ca5 O261_1 69.9(2) 4_644 4_635 ?
O162_1 Ca5 O261_1 119.3(2) 4_645 4_635 ?
O12_5 Ca5 O161_1 74.5(2) . 4_645 ?
O362_4 Ca5 O161_1 108.79(17) . 4_645 ?
O1_11 Ca5 O161_1 128.2(3) . 4_645 ?
O262_2 Ca5 O161_1 148.3(3) 4_644 4_645 ?
O162_1 Ca5 O161_1 51.9(2) 4_645 4_645 ?
O261_1 Ca5 O161_1 84.48(17) 4_635 4_645 ?
O12_5 Ca5 O262_1 67.9(2) . 4_635 ?
O362_4 Ca5 O262_1 121.62(17) . 4_635 ?
O1_11 Ca5 O262_1 148.0(2) . 4_635 ?
O262_2 Ca5 O262_1 80.3(2) 4_644 4_635 ?
O162_1 Ca5 O262_1 120.7(2) 4_645 4_635 ?
O261_1 Ca5 O262_1 50.37(15) 4_635 4_635 ?
O161_1 Ca5 O262_1 68.85(17) 4_645 4_635 ?
O12_5 Ca5 C16_1 85.5(2) . 4_645 ?
O362_4 Ca5 C16_1 94.1(2) . 4_645 ?
O1_11 Ca5 C16_1 105.9(3) . 4_645 ?
O262_2 Ca5 C16_1 169.7(3) 4_644 4_645 ?
O162_1 Ca5 C16_1 26.3(2) 4_645 4_645 ?
O261_1 Ca5 C16_1 100.0(2) 4_635 4_645 ?
O161_1 Ca5 C16_1 26.1(2) 4_645 4_645 ?
O262_1 Ca5 C16_1 94.9(2) 4_635 4_645 ?
O12_5 Ca5 C26_1 93.7(2) . 4_635 ?
O362_4 Ca5 C26_1 95.72(17) . 4_635 ?
O1_11 Ca5 C26_1 152.6(3) . 4_635 ?
O262_2 Ca5 C26_1 70.3(2) 4_644 4_635 ?
O162_1 Ca5 C26_1 126.7(2) 4_645 4_635 ?
O261_1 Ca5 C26_1 24.62(16) 4_635 4_635 ?
O161_1 Ca5 C26_1 78.65(18) 4_645 4_635 ?
O262_1 Ca5 C26_1 26.13(17) 4_635 4_635 ?
C16_1 Ca5 C26_1 101.5(2) 4_645 4_635 ?
O12_5 Ca5 Ca1 44.75(18) . 4_645 ?
O362_4 Ca5 Ca1 142.70(14) . 4_645 ?
O1_11 Ca5 Ca1 131.7(2) . 4_645 ?
O262_2 Ca5 Ca1 115.4(2) 4_644 4_645 ?
O162_1 Ca5 Ca1 85.59(16) 4_645 4_645 ?
O261_1 Ca5 Ca1 82.91(10) 4_635 4_645 ?
O161_1 Ca5 Ca1 40.48(12) 4_645 4_645 ?
O262_1 Ca5 Ca1 40.19(10) 4_635 4_645 ?
C16_1 Ca5 Ca1 63.86(19) 4_645 4_645 ?
C26_1 Ca5 Ca1 62.93(12) 4_635 4_645 ?
O161_1 C16_1 O162_1 127.3(9) . . ?
O161_1 C16_1 C13_1 115.9(9) . . ?
O162_1 C16_1 C13_1 116.8(6) . . ?
O161_1 C16_1 Ca5 68.2(5) . 4_654 ?
O162_1 C16_1 Ca5 61.0(5) . 4_654 ?
C13_1 C16_1 Ca5 166.4(6) . 4_654 ?
C25_1 C20_1 C21_1 120.2(7) . . ?
C25_1 C20_1 C3_1 119.9(8) . . ?
C21_1 C20_1 C3_1 119.6(7) . . ?
C20_1 C21_1 C22_1 120.1(7) . . ?
C21_1 C22_1 C23_1 118.9(8) . . ?
C24_1 C23_1 C22_1 120.4(7) . . ?
C24_1 C23_1 C26_1 118.9(6) . . ?
C22_1 C23_1 C26_1 120.2(7) . . ?
C23_1 C24_1 C25_1 119.6(6) . . ?
C20_1 C25_1 C24_1 120.6(7) . . ?
O261_1 C26_1 O262_1 120.3(6) . . ?
O261_1 C26_1 C23_1 120.3(6) . . ?
O262_1 C26_1 C23_1 119.2(6) . . ?
O261_1 C26_1 Ca5 56.7(4) . 4_664 ?
O262_1 C26_1 Ca5 64.9(4) . 4_664 ?
C23_1 C26_1 Ca5 162.8(5) . 4_664 ?
C35_1 C30_1 C31_1 118.6(8) . . ?
C35_1 C30_1 C5_1 120.0(8) . . ?
C31_1 C30_1 C5_1 121.4(9) . . ?
C32_1 C31_1 C30_1 122.3(10) . . ?
C33_1 C32_1 C31_1 118.9(10) . . ?
C32_1 C33_1 C34_1 120.5(8) . . ?
C32_1 C33_1 C36_1 119.6(9) . . ?
C34_1 C33_1 C36_1 119.9(9) . . ?
C35_1 C34_1 C33_1 119.9(9) . . ?
C30_1 C35_1 C34_1 119.6(9) . . ?
O361_1 C36_1 O362_1 123.5(9) . . ?
O361_1 C36_1 C33_1 120.0(10) . . ?
O362_1 C36_1 C33_1 116.4(9) . . ?
O361_1 C36_1 Ca3 40.3(5) . 4_655 ?
O362_1 C36_1 Ca3 83.3(5) . 4_655 ?
C33_1 C36_1 Ca3 160.3(7) . 4_655 ?
C6_1 C1_1 C2_1 114.7(7) . . ?
C6_1 C1_1 C10_1 123.5(7) . . ?
C2_1 C1_1 C10_1 121.7(7) . . ?
F2_1 C2_1 C1_1 118.4(6) . . ?
F2_1 C2_1 C3_1 117.0(7) . . ?
C1_1 C2_1 C3_1 124.5(8) . . ?
C26_1 O261_1 Ca4 132.7(4) . 1_565 ?
C26_1 O261_1 Ca5 98.6(4) . 4_664 ?
Ca4 O261_1 Ca5 96.36(16) 1_565 4_664 ?
C4_1 C3_1 C2_1 114.3(7) . . ?
C4_1 C3_1 C20_1 123.7(7) . . ?
C2_1 C3_1 C20_1 121.8(7) . . ?
C26_1 O262_1 Ca1 144.3(5) . 1_565 ?
C26_1 O262_1 Ca5 88.9(4) . 4_664 ?
Ca1 O262_1 Ca5 92.25(18) 1_565 4_664 ?
C5_1 C4_1 F4_1 119.8(7) . . ?
C5_1 C4_1 C3_1 124.6(7) . . ?
F4_1 C4_1 C3_1 115.6(7) . . ?
C36_1 O361_1 Ca3 120.3(7) . 4_655 ?
C6_1 C5_1 C4_1 116.1(8) . . ?
C6_1 C5_1 C30_1 122.5(8) . . ?
C4_1 C5_1 C30_1 121.3(8) . . ?
C36_1 O362_1 Ca2 135.7(6) . . ?
C5_1 C6_1 F6_1 117.6(8) . . ?
C5_1 C6_1 C1_1 125.7(8) . . ?
F6_1 C6_1 C1_1 116.4(8) . . ?
C11_1 C10_1 C15_1 119.4(8) . . ?
C11_1 C10_1 C1_1 118.5(8) . . ?
C15_1 C10_1 C1_1 121.9(7) . . ?
C10_1 C11_1 C12_1 118.3(9) . . ?
C13_1 C12_1 C11_1 121.3(7) . . ?
C12_1 C13_1 C14_1 118.8(8) . . ?
C12_1 C13_1 C16_1 122.3(7) . . ?
C14_1 C13_1 C16_1 118.6(8) . . ?
C15_1 C14_1 C13_1 120.2(9) . . ?
C10_1 C15_1 C14_1 121.4(8) . . ?
C16_1 O161_1 Ca1 148.2(6) . . ?
C16_1 O161_1 Ca5 85.7(6) . 4_654 ?
Ca1 O161_1 Ca5 94.68(18) . 4_654 ?
C16_1 O162_1 Ca5 92.8(5) . 4_654 ?
C2_2 C1_2 C6_2 117.1(10) . . ?
C2_2 C1_2 C10_2 124.3(11) . . ?
C6_2 C1_2 C10_2 118.4(11) . . ?
F2_2 C2_2 C3_2 119.0(10) . . ?
F2_2 C2_2 C1_2 115.6(10) . . ?
C3_2 C2_2 C1_2 125.1(11) . . ?
C2_2 C3_2 C4_2 115.5(9) . . ?
C2_2 C3_2 C20_2 119.1(10) . . ?
C4_2 C3_2 C20_2 125.4(10) . . ?
F4_2 C4_2 C5_2 119.6(10) . . ?
F4_2 C4_2 C3_2 114.3(9) . . ?
C5_2 C4_2 C3_2 125.7(9) . . ?
C4_2 C5_2 C30_2 123.6(10) . . ?
C4_2 C5_2 C6_2 114.7(9) . . ?
C30_2 C5_2 C6_2 121.4(9) . . ?
F6_2 C6_2 C1_2 121.4(10) . . ?
F6_2 C6_2 C5_2 116.6(9) . . ?
C1_2 C6_2 C5_2 121.0(10) . . ?
C11_2 C10_2 C15_2 115.9(12) . . ?
C11_2 C10_2 C1_2 120.1(13) . . ?
C15_2 C10_2 C1_2 123.6(13) . . ?
C10_2 C11_2 C12_2 120.9(13) . . ?
C11_2 C12_2 C13_2 121.5(12) . . ?
C14_2 C13_2 C16_2 129.1(14) . . ?
C14_2 C13_2 C12_2 112.0(12) . . ?
C16_2 C13_2 C12_2 118.9(11) . . ?
C13_2 C14_2 C15_2 127.4(15) . . ?
C14_2 C15_2 C10_2 122.0(13) . . ?
O162_2 C16_2 O161_2 124.4(10) . . ?
O162_2 C16_2 C13_2 116.9(11) . . ?
O161_2 C16_2 C13_2 118.6(12) . . ?
C21_2 C20_2 C3_2 124.8(11) . . ?
C21_2 C20_2 C25_2 115.5(10) . . ?
C3_2 C20_2 C25_2 119.6(10) . . ?
C22_2 C21_2 C20_2 124.0(11) . . ?
C21_2 C22_2 C23_2 118.2(12) . . ?
C24_2 C23_2 C22_2 120.7(13) . . ?
C24_2 C23_2 C26_2 121.1(11) . . ?
C22_2 C23_2 C26_2 118.2(13) . . ?
C23_2 C24_2 C25_2 121.2(10) . . ?
C24_2 C25_2 C20_2 119.8(10) . . ?
O261_2 C26_2 O262_2 117.7(11) . . ?
O261_2 C26_2 C23_2 119.7(12) . . ?
O262_2 C26_2 C23_2 122.6(10) . . ?
O261_2 C26_2 Ca4 50.7(9) . 1_556 ?
O262_2 C26_2 Ca4 67.3(5) . 1_556 ?
C23_2 C26_2 Ca4 168.2(7) . 1_556 ?
C31_2 C30_2 C35_2 117.8(10) . . ?
C31_2 C30_2 C5_2 123.2(10) . . ?
C35_2 C30_2 C5_2 119.0(10) . . ?
C30_2 C31_2 C32_2 121.8(10) . . ?
C33_2 C32_2 C31_2 120.1(10) . . ?
C32_2 C33_2 C34_2 119.3(10) . . ?
C32_2 C33_2 C36_2 120.1(11) . . ?
C34_2 C33_2 C36_2 120.6(11) . . ?
C33_2 C34_2 C35_2 121.5(11) . . ?
C34_2 C35_2 C30_2 119.6(10) . . ?
O362_2 C36_2 O361_2 118.0(12) . . ?
O362_2 C36_2 C33_2 123.3(11) . . ?
O361_2 C36_2 C33_2 118.6(11) . . ?
O362_2 C36_2 Ca2 62.9(7) . 1_545 ?
O361_2 C36_2 Ca2 56.2(7) . 1_545 ?
C33_2 C36_2 Ca2 165.1(7) . 1_545 ?
C16_2 O161_2 Ca1 140.1(8) . 2_765 ?
C16_2 O162_2 Ca2 133.2(8) . . ?
C26_2 O261_2 Ca4 108.2(11) . 1_556 ?
C26_2 O262_2 Ca5 131.1(6) . 4_655 ?
C26_2 O262_2 Ca4 88.0(5) . 1_556 ?
Ca5 O262_2 Ca4 91.2(2) 4_655 1_556 ?
C36_2 O361_2 Ca3 140.1(8) . 4_645 ?
C36_2 O361_2 Ca2 97.9(9) . 1_545 ?
Ca3 O361_2 Ca2 98.6(3) 4_645 1_545 ?
C36_2 O362_2 Ca1 156.7(8) . 2_755 ?
C36_2 O362_2 Ca2 92.4(8) . 1_545 ?
Ca1 O362_2 Ca2 99.3(4) 2_755 1_545 ?
C2_3 C1_3 C6_3 128(3) . . ?
C2_3 C1_3 C10_3 121(3) . . ?
C6_3 C1_3 C10_3 110(3) . . ?
C3_3 C2_3 C1_3 127(2) . . ?
C3_3 C2_3 F2_3 116(3) . . ?
C1_3 C2_3 F2_3 117(3) . . ?
C2_3 C3_3 C4_3 114(3) . . ?
C2_3 C3_3 C20_3 121(2) . . ?
C4_3 C3_3 C20_3 124(3) . . ?
C3_3 C4_3 C5_3 125(3) . . ?
C3_3 C4_3 F4_3 116(3) . . ?
C5_3 C4_3 F4_3 119(3) . . ?
C4_3 C5_3 C30_3 118(3) . . ?
C4_3 C5_3 C6_3 120(2) . . ?
C30_3 C5_3 C6_3 122(2) . . ?
F6_3 C6_3 C1_3 140(3) . . ?
F6_3 C6_3 C5_3 106(2) . . ?
C1_3 C6_3 C5_3 105(3) . . ?
C11_3 C10_3 C15_3 110(3) . . ?
C11_3 C10_3 C1_3 134(3) . . ?
C15_3 C10_3 C1_3 116(3) . . ?
C10_3 C11_3 C12_3 126(3) . . ?
C13_3 C12_3 C11_3 127(3) . . ?
C12_3 C13_3 C14_3 107(3) . . ?
C12_3 C13_3 C16_3 132(3) . . ?
C14_3 C13_3 C16_3 120(3) . . ?
C13_3 C14_3 C15_3 129(3) . . ?
C10_3 C15_3 C14_3 121(3) . . ?
O162_3 C16_3 O161_3 123(3) . . ?
O162_3 C16_3 C13_3 125(3) . . ?
O161_3 C16_3 C13_3 112(2) . . ?
O162_3 C16_3 Ca2 60.3(16) . . ?
O161_3 C16_3 Ca2 66.2(16) . . ?
C13_3 C16_3 Ca2 166(3) . . ?
C25_3 C20_3 C21_3 127(3) . . ?
C25_3 C20_3 C3_3 125(3) . . ?
C21_3 C20_3 C3_3 108(3) . . ?
C22_3 C21_3 C20_3 112(3) . . ?
C23_3 C22_3 C21_3 127(3) . . ?
C22_3 C23_3 C24_3 108(3) . . ?
C22_3 C23_3 C26_3 129(3) . . ?
C24_3 C23_3 C26_3 122(3) . . ?
C25_3 C24_3 C23_3 127(4) . . ?
C20_3 C25_3 C24_3 117(4) . . ?
O261_3 C26_3 O262_3 143.6(16) . . ?
O261_3 C26_3 C23_3 116(2) . . ?
O262_3 C26_3 C23_3 100.0(19) . . ?
C35_3 C30_3 C31_3 122(3) . . ?
C35_3 C30_3 C5_3 119(3) . . ?
C31_3 C30_3 C5_3 118(3) . . ?
C32_3 C31_3 C30_3 120(3) . . ?
C31_3 C32_3 C33_3 121(3) . . ?
C32_3 C33_3 C34_3 115(3) . . ?
C32_3 C33_3 C36_3 125(3) . . ?
C34_3 C33_3 C36_3 119(3) . . ?
C35_3 C34_3 C33_3 123(3) . . ?
C30_3 C35_3 C34_3 118(3) . . ?
O361_3 C36_3 O362_3 121(3) . . ?
O361_3 C36_3 C33_3 121(3) . . ?
O362_3 C36_3 C33_3 117(3) . . ?
C16_3 O161_3 Ca2 83.5(17) . . ?
Ca2 O161_3 Ca1 99.2(6) . 2_765 ?
C16_3 O162_3 Ca2 89.9(19) . . ?
Ca3 O361_3 Ca2 108.2(15) 4_645 1_545 ?
Ca1 O362_3 Ca2 96.5(8) 2_755 1_545 ?
O162_4 C16_4 O161_4 119.6(6) . . ?
O162_4 C16_4 C13_4 120.7(5) . . ?
O161_4 C16_4 C13_4 119.6(5) . . ?
O162_4 C16_4 Ca3 59.0(3) . 4_655 ?
O161_4 C16_4 Ca3 61.1(3) . 4_655 ?
C13_4 C16_4 Ca3 171.6(5) . 4_655 ?
C22B_4 C20_4 C21B_4 117.7(14) . . ?
C21A_4 C20_4 C22A_4 120.1(11) . . ?
C21A_4 C20_4 C3_4 119.6(10) . . ?
C22B_4 C20_4 C3_4 121.1(10) . . ?
C21B_4 C20_4 C3_4 121.2(12) . . ?
C22A_4 C20_4 C3_4 120.3(8) . . ?
C24B_4 C23_4 C25B_4 115.8(15) . . ?
C25A_4 C23_4 C24A_4 119.2(12) . . ?
C25A_4 C23_4 C26_4 123.3(10) . . ?
C24B_4 C23_4 C26_4 124.1(9) . . ?
C25B_4 C23_4 C26_4 119.9(11) . . ?
C24A_4 C23_4 C26_4 117.5(8) . . ?
O262_4 C26_4 O261_4 125.9(7) . . ?
O262_4 C26_4 C23_4 116.7(6) . . ?
O261_4 C26_4 C23_4 117.3(6) . . ?
C31_4 C30_4 C35_4 118.5(6) . . ?
C31_4 C30_4 C5_4 119.7(7) . . ?
C35_4 C30_4 C5_4 121.8(6) . . ?
C32_4 C31_4 C30_4 120.9(7) . . ?
C31_4 C32_4 C33_4 120.9(7) . . ?
C34_4 C33_4 C32_4 118.6(7) . . ?
C34_4 C33_4 C36_4 120.9(6) . . ?
C32_4 C33_4 C36_4 120.5(6) . . ?
C35_4 C34_4 C33_4 120.9(7) . . ?
C34_4 C35_4 C30_4 120.1(7) . . ?
O362_4 C36_4 O361_4 120.8(6) . . ?
O362_4 C36_4 C33_4 118.9(6) . . ?
O361_4 C36_4 C33_4 120.3(5) . . ?
O362_4 C36_4 Ca4 60.7(3) . 4_645 ?
O361_4 C36_4 Ca4 60.5(3) . 4_645 ?
C33_4 C36_4 Ca4 171.9(4) . 4_645 ?
C2_4 C1_4 C6_4 115.1(6) . . ?
C2_4 C1_4 C10_4 124.0(6) . . ?
C6_4 C1_4 C10_4 120.9(6) . . ?
F2_4 C2_4 C1_4 117.5(6) . . ?
F2_4 C2_4 C3_4 117.5(6) . . ?
C1_4 C2_4 C3_4 125.0(6) . . ?
C26_4 O261_4 Ca4 140.1(5) . . ?
C4_4 C3_4 C2_4 115.1(7) . . ?
C4_4 C3_4 C20_4 122.8(6) . . ?
C2_4 C3_4 C20_4 122.1(6) . . ?
C26_4 O262_4 Ca3 134.3(5) . . ?
C3_4 C4_4 F6_4 118.1(7) . . ?
C3_4 C4_4 C5_4 124.8(6) . . ?
F6_4 C4_4 C5_4 117.2(6) . . ?
C36_4 O361_4 Ca3 160.6(4) . 4_645 ?
C36_4 O361_4 Ca4 93.7(3) . 4_645 ?
Ca3 O361_4 Ca4 103.71(18) 4_645 4_645 ?
C6_4 C5_4 C4_4 116.8(6) . . ?
C6_4 C5_4 C30_4 121.9(6) . . ?
C4_4 C5_4 C30_4 121.3(5) . . ?
C36_4 O362_4 Ca5 161.7(5) . . ?
C36_4 O362_4 Ca4 93.8(4) . 4_645 ?
Ca5 O362_4 Ca4 97.40(14) . 4_645 ?
F4_4 C6_4 C5_4 119.0(6) . . ?
F4_4 C6_4 C1_4 117.7(6) . . ?
C5_4 C6_4 C1_4 123.3(7) . . ?
C11_4 C10_4 C15_4 118.6(6) . . ?
C11_4 C10_4 C1_4 120.3(7) . . ?
C15_4 C10_4 C1_4 121.0(7) . . ?
C12_4 C11_4 C10_4 120.2(7) . . ?
C11_4 C12_4 C13_4 120.9(7) . . ?
C14_4 C13_4 C12_4 118.1(6) . . ?
C14_4 C13_4 C16_4 121.6(6) . . ?
C12_4 C13_4 C16_4 119.9(6) . . ?
C15_4 C14_4 C13_4 122.3(7) . . ?
C14_4 C15_4 C10_4 119.8(7) . . ?
C16_4 O161_4 Ca4 165.0(4) . 4_655 ?
C16_4 O161_4 Ca3 92.7(4) . 4_655 ?
Ca4 O161_4 Ca3 102.14(15) 4_655 4_655 ?
C16_4 O162_4 Ca2 159.7(5) . . ?
C16_4 O162_4 Ca3 95.4(4) . 4_655 ?
Ca2 O162_4 Ca3 101.18(16) . 4_655 ?
C20_4 C21A_4 C25A_4 119.3(14) . . ?
C24A_4 C22A_4 C20_4 120.9(12) . . ?
C22A_4 C24A_4 C23_4 118.2(12) . . ?
C23_4 C25A_4 C21A_4 122.3(15) . . ?
C20_4 C21B_4 C25B_4 122(2) . . ?
C20_4 C22B_4 C24B_4 121.2(16) . . ?
C22B_4 C24B_4 C23_4 124.2(16) . . ?
C21B_4 C25B_4 C23_4 118(2) . . ?
O12_5 C1_5 O11_5 114.9(8) . . ?
O12_5 C1_5 C2_5 121.1(8) . . ?
O11_5 C1_5 C2_5 123.9(8) . . ?
O12_5 C1_5 Ca1 57.8(5) . 4_645 ?
O11_5 C1_5 Ca1 57.1(5) . 4_645 ?
C2_5 C1_5 Ca1 176.4(9) . 4_645 ?
C1_5 O11_5 Ca2 150.0(7) . 3_455 ?
C1_5 O11_5 Ca1 99.1(5) . 4_645 ?
Ca2 O11_5 Ca1 100.3(2) 3_455 4_645 ?
C1_5 O12_5 Ca5 156.2(6) . . ?
C1_5 O12_5 Ca1 98.7(5) . 4_645 ?
Ca5 O12_5 Ca1 96.1(2) . 4_645 ?
O1_6 C1_6 N1_6 127.0(14) . . ?
O1_6 C1_6 Ca2 37.2(6) . . ?
N1_6 C1_6 Ca2 163.5(10) . . ?
C1_6 O1_6 Ca2 124.6(9) . . ?
C1_6 N1_6 C3_6 128.5(17) . . ?
C1_6 N1_6 C2_6 121.0(14) . . ?
C3_6 N1_6 C2_6 110.5(16) . . ?
O1_7 C1_7 N1_7 124(2) . . ?
C1_7 O1_7 Ca3 135(2) . . ?
C1_7 N1_7 C2_7 122(2) . . ?
C1_7 N1_7 C3_7 123(2) . . ?
C2_7 N1_7 C3_7 115(3) . . ?
O1_8 C1_8 N1_8 129(3) . . ?
O1_8 C1_8 Ca3 35.1(16) . . ?
N1_8 C1_8 Ca3 160.2(18) . . ?
C1_8 O1_8 Ca3 127(2) . . ?
C1_8 N1_8 C3_8 128(3) . . ?
C1_8 N1_8 C2_8 114(3) . . ?
C3_8 N1_8 C2_8 118(3) . . ?
O1_9 C1_9 N1_9 131(3) . . ?
C1_9 O1_9 Ca4 159(4) . . ?
C1_9 N1_9 C2_9 126(2) . . ?
C1_9 N1_9 C3_9 119(2) . . ?
C2_9 N1_9 C3_9 116(2) . . ?
O1_10 C1_10 N1_10 127.6(19) . . ?
C1_10 O1_10 Ca4 136.8(17) . . ?
C1_10 N1_10 C3_10 127(2) . . ?
C1_10 N1_10 C2_10 112.8(16) . . ?
C3_10 N1_10 C2_10 120(2) . . ?
O1_11 C1_11 N1_11 132(2) . . ?
C1_11 O1_11 Ca5 143.6(11) . . ?
C1_11 N1_11 C3_11 134(2) . . ?
C1_11 N1_11 C2_11 108.7(19) . . ?
C3_11 N1_11 C2_11 116.7(19) . . ?
C7_12 C2_12 C3_12 120(3) . . ?
C7_12 C2_12 C1_12 123(3) . . ?
C3_12 C2_12 C1_12 117(3) . . ?
C4_12 C3_12 C2_12 117(3) . . ?
C5_12 C4_12 C3_12 118(3) . . ?
C6_12 C5_12 C4_12 121(3) . . ?
C5_12 C6_12 C7_12 126(4) . . ?
C2_12 C7_12 C6_12 117(3) . . ?
C3_13 C2_13 C7_13 115(2) . . ?
C3_13 C2_13 C1_13 122(2) . . ?
C7_13 C2_13 C1_13 123(3) . . ?
C4_13 C3_13 C2_13 119(3) . . ?
C3_13 C4_13 C5_13 127(3) . . ?
C6_13 C5_13 C4_13 116(3) . . ?
C5_13 C6_13 C7_13 118(3) . . ?
C6_13 C7_13 C2_13 124(3) . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.063



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

data_mo_FDP_3b_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2383896'
loop_
_audit_author_name
_audit_author_address
'Sean S. Sebastian'
;Department of Chemistry and Biochemistry, University of Cologne
Germany
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H63 Ca5 F9 O25'
_chemical_formula_weight         1975.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   31.6409(19)
_cell_length_b                   16.5291(9)
_cell_length_c                   28.7463(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15034.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9544
_cell_measurement_theta_min      4.553
_cell_measurement_theta_max      52.718

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_F_000             4055.2
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus-tube
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            158745
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             27394
_reflns_number_gt                22297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_fraction_full    0.928

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1230P)²+12.6527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         27394
_refine_ls_number_parameters     1532
_refine_ls_number_restraints     1430
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.1978
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.00896(5) 0.64660(7) 0.86309(6) 0.0499(3) Uani 1 1 d . . . . .
Ca4 Ca 0.19600(4) 0.79337(7) 0.89804(5) 0.0399(3) Uani 1 1 d . . . . .
Ca2 Ca 0.09589(4) 0.36820(10) 0.42280(5) 0.0575(4) Uani 1 1 d . . . . .
Ca3 Ca 0.31210(4) 0.72982(7) 0.89612(5) 0.0410(3) Uani 1 1 d . . . . .
Ca5 Ca 0.39236(4) 1.15522(9) 0.42812(5) 0.0530(3) Uani 1 1 d . . . . .
O1 O 0.0144(3) 0.6711(5) 0.7827(2) 0.112(3) Uani 1 1 d . . . . .
C16_1 C 0.0929(3) 0.5149(4) 0.8759(3) 0.068(2) Uani 1 1 d . . . . .
C20_1 C 0.0948(2) -0.0003(4) 0.7788(3) 0.0536(17) Uani 1 1 d . . . . .
C21_1 C 0.0635(3) -0.0152(4) 0.8094(3) 0.069(2) Uani 1 1 d . . . . .
H21_1 H 0.042451 0.024943 0.814149 0.083 Uiso 1 1 calc R U . . .
C22_1 C 0.0609(2) -0.0861(4) 0.8341(3) 0.0579(18) Uani 1 1 d . . . . .
H22_1 H 0.038537 -0.095648 0.855460 0.069 Uiso 1 1 calc R U . . .
C23_1 C 0.0937(2) -0.1459(4) 0.8265(3) 0.058(2) Uani 1 1 d . . . . .
C24_1 C 0.1254(2) -0.1307(4) 0.7953(2) 0.0482(16) Uani 1 1 d . . . . .
H24_1 H 0.146942 -0.169826 0.790678 0.058 Uiso 1 1 calc R U . . .
C25_1 C 0.1264(3) -0.0598(4) 0.7705(2) 0.0548(17) Uani 1 1 d . . . . .
H25_1 H 0.147990 -0.050552 0.748197 0.066 Uiso 1 1 calc R U . . .
C26_1 C 0.0941(2) -0.2210(4) 0.8542(3) 0.0545(18) Uani 1 1 d . . . . .
C30_1 C 0.1140(4) 0.1710(6) 0.6343(3) 0.091(3) Uani 1 1 d . . . . .
C31_1 C 0.0850(4) 0.2146(7) 0.6098(3) 0.103(4) Uani 1 1 d . . . . .
H31_1 H 0.060673 0.234060 0.625659 0.123 Uiso 1 1 calc R U . . .
C32_1 C 0.0890(4) 0.2312(8) 0.5651(4) 0.112(5) Uani 1 1 d . . . . .
H32_1 H 0.069869 0.267165 0.550256 0.134 Uiso 1 1 calc R U . . .
C33_1 C 0.1229(4) 0.1940(7) 0.5389(3) 0.090(3) Uani 1 1 d . . . . .
C34_1 C 0.1501(4) 0.1451(7) 0.5636(4) 0.102(4) Uani 1 1 d . . . . .
H34_1 H 0.171883 0.117526 0.547341 0.122 Uiso 1 1 calc R U . . .
C35_1 C 0.1470(4) 0.1351(6) 0.6093(4) 0.098(4) Uani 1 1 d . . . . .
H35_1 H 0.167370 0.103293 0.625251 0.118 Uiso 1 1 calc R U . . .
C36_1 C 0.1303(5) 0.2176(8) 0.4891(4) 0.101(4) Uani 1 1 d . . . . .
C1_1 C 0.1006(3) 0.2277(5) 0.7624(3) 0.078(3) Uani 1 1 d . . . . .
F2_1 F 0.09102(16) 0.1467(3) 0.82737(16) 0.0702(12) Uani 1 1 d . . . . .
C2_1 C 0.0965(3) 0.1536(5) 0.7803(2) 0.0596(19) Uani 1 1 d . . . . .
O261_1 O 0.12929(14) -0.2527(2) 0.86493(17) 0.0471(10) Uani 1 1 d . . . . .
C3_1 C 0.0994(3) 0.0781(5) 0.7561(2) 0.062(2) Uani 1 1 d . . . . .
O262_1 O 0.05890(16) -0.2509(3) 0.8700(2) 0.0714(15) Uani 1 1 d . . . . .
F4_1 F 0.1055(2) 0.0191(3) 0.68216(15) 0.0952(19) Uani 1 1 d . . . . .
C4_1 C 0.1039(3) 0.0880(5) 0.7073(3) 0.075(3) Uani 1 1 d . . . . .
O361_1 O 0.1618(3) 0.1936(5) 0.4701(2) 0.104(2) Uani 1 1 d . . . . .
C5_1 C 0.1060(4) 0.1581(6) 0.6854(3) 0.092(4) Uani 1 1 d . . . . .
O362_1 O 0.1016(3) 0.2610(6) 0.4697(3) 0.116(3) Uani 1 1 d . . . . .
F6_1 F 0.1124(2) 0.3008(3) 0.69403(19) 0.103(2) Uani 1 1 d . . . . .
C6_1 C 0.1048(4) 0.2280(5) 0.7130(3) 0.093(4) Uani 1 1 d . . . . .
C10_1 C 0.0996(3) 0.3016(5) 0.7918(3) 0.066(2) Uani 1 1 d . . . . .
C11_1 C 0.0729(4) 0.3650(6) 0.7789(4) 0.094(3) Uani 1 1 d . . . . .
H11_1 H 0.056215 0.362623 0.751440 0.113 Uiso 1 1 calc R U . . .
C12_1 C 0.0721(3) 0.4337(5) 0.8090(4) 0.078(3) Uani 1 1 d . . . . .
H12_1 H 0.052818 0.476138 0.802078 0.094 Uiso 1 1 calc R U . . .
C13_1 C 0.0951(3) 0.4413(4) 0.8439(4) 0.073(2) Uani 1 1 d . . . . .
C14_1 C 0.1191(4) 0.3747(6) 0.8623(4) 0.104(4) Uani 1 1 d . . . . .
H14_1 H 0.131731 0.376105 0.892233 0.125 Uiso 1 1 calc R U . . .
C15_1 C 0.1223(4) 0.3093(5) 0.8335(5) 0.106(4) Uani 1 1 d . . . . .
H15_1 H 0.140890 0.266777 0.842111 0.128 Uiso 1 1 calc R U . . .
O161_1 O 0.07202(19) 0.5756(3) 0.8625(2) 0.0767(16) Uani 1 1 d . . . . .
O162_1 O 0.1080(3) 0.5126(4) 0.9173(3) 0.110(3) Uani 1 1 d . . . . .
C1_2 C 0.0785(4) 0.8077(7) 0.2479(4) 0.051(3) Uani 0.662(6) 1 d . U P A 1
C2_2 C 0.0872(4) 0.8055(7) 0.2006(4) 0.053(2) Uani 0.662(6) 1 d . U P A 1
C3_2 C 0.0961(4) 0.8699(7) 0.1745(4) 0.048(3) Uani 0.662(6) 1 d . U P A 1
C4_2 C 0.0936(4) 0.9445(7) 0.1988(4) 0.047(3) Uani 0.662(6) 1 d . U P A 1
C5_2 C 0.0836(4) 0.9551(6) 0.2430(4) 0.042(2) Uani 0.662(6) 1 d . U P A 1
C6_2 C 0.0744(4) 0.8827(6) 0.2695(4) 0.047(2) Uani 0.662(6) 1 d . U P A 1
C10_2 C 0.0727(4) 0.7315(7) 0.2785(4) 0.060(3) Uani 0.662(6) 1 d . U P A 1
C11_2 C 0.0422(4) 0.6746(7) 0.2641(5) 0.072(3) Uani 0.662(6) 1 d . U P A 1
H11_2 H 0.024990 0.683772 0.237589 0.086 Uiso 0.662(6) 1 calc R U P A 1
C12_2 C 0.0384(5) 0.6047(7) 0.2905(5) 0.071(3) Uani 0.662(6) 1 d . U P A 1
H12_2 H 0.016745 0.567532 0.282204 0.085 Uiso 0.662(6) 1 calc R U P A 1
C13_2 C 0.0631(5) 0.5858(7) 0.3268(5) 0.057(3) Uani 0.662(6) 1 d . U P A 1
C14_2 C 0.0938(5) 0.6386(8) 0.3384(5) 0.071(3) Uani 0.662(6) 1 d . U P A 1
H14_2 H 0.113392 0.624306 0.362131 0.085 Uiso 0.662(6) 1 calc R U P A 1
C15_2 C 0.0977(5) 0.7146(9) 0.3163(6) 0.073(3) Uani 0.662(6) 1 d . U P A 1
H15_2 H 0.117267 0.753484 0.327486 0.088 Uiso 0.662(6) 1 calc R U P A 1
C16_2 C 0.0576(5) 0.5068(8) 0.3515(5) 0.064(2) Uani 0.662(6) 1 d . U P A 1
C20_2 C 0.1082(4) 0.8607(7) 0.1259(4) 0.047(2) Uani 0.662(6) 1 d . U P A 1
C21_2 C 0.0814(4) 0.8189(8) 0.0941(4) 0.050(3) Uani 0.662(6) 1 d . U P A 1
H21_2 H 0.055032 0.798238 0.104568 0.060 Uiso 0.662(6) 1 calc R U P A 1
C22_2 C 0.0931(4) 0.8084(8) 0.0489(5) 0.055(3) Uani 0.662(6) 1 d . U P A 1
H22_2 H 0.073925 0.788494 0.026103 0.066 Uiso 0.662(6) 1 calc R U P A 1
C23_2 C 0.1372(5) 0.8296(11) 0.0372(6) 0.056(3) Uani 0.662(6) 1 d . U P A 1
C24_2 C 0.1555(5) 0.8793(9) 0.0637(5) 0.053(3) Uani 0.662(6) 1 d . U P A 1
H24_2 H 0.178971 0.907740 0.051051 0.064 Uiso 0.662(6) 1 calc R U P A 1
C25_2 C 0.1450(4) 0.8964(8) 0.1091(5) 0.052(3) Uani 0.662(6) 1 d . U P A 1
H25_2 H 0.161861 0.930807 0.127936 0.063 Uiso 0.662(6) 1 calc R U P A 1
C26_2 C 0.1496(8) 0.811(2) -0.0099(12) 0.069(4) Uani 0.662(6) 1 d . U P A 1
C30_2 C 0.0817(4) 1.0353(6) 0.2665(4) 0.043(2) Uani 0.662(6) 1 d . U P A 1
C31_2 C 0.0465(3) 1.0622(6) 0.2896(4) 0.049(2) Uani 0.662(6) 1 d . U P A 1
H31_2 H 0.021713 1.029816 0.289810 0.059 Uiso 0.662(6) 1 calc R U P A 1
C32_2 C 0.0465(3) 1.1364(6) 0.3129(4) 0.047(2) Uani 0.662(6) 1 d . U P A 1
H32_2 H 0.021286 1.156593 0.326573 0.056 Uiso 0.662(6) 1 calc R U P A 1
C33_2 C 0.0834(4) 1.1796(7) 0.3158(4) 0.039(2) Uani 0.662(6) 1 d . U P A 1
C34_2 C 0.1214(6) 1.1528(13) 0.2923(6) 0.035(3) Uani 0.662(6) 1 d . U P A 1
H34_2 H 0.147100 1.182257 0.294938 0.042 Uiso 0.662(6) 1 calc R U P A 1
C35_2 C 0.1191(5) 1.0830(9) 0.2660(4) 0.037(2) Uani 0.662(6) 1 d . U P A 1
H35_2 H 0.142570 1.066824 0.247615 0.044 Uiso 0.662(6) 1 calc R U P A 1
C36_2 C 0.0846(5) 1.2475(7) 0.3469(4) 0.030(3) Uani 0.662(6) 1 d . U P A 1
F2_2 F 0.0936(3) 0.7299(5) 0.1832(3) 0.067(2) Uani 0.662(6) 1 d . U P A 1
F4_2 F 0.0988(3) 1.0130(7) 0.1732(5) 0.061(2) Uani 0.662(6) 1 d . U P A 1
F6_2 F 0.0639(3) 0.8907(4) 0.3133(2) 0.063(2) Uani 0.662(6) 1 d . U P A 1
O161_2 O 0.0269(3) 0.4665(5) 0.3424(3) 0.074(2) Uani 0.662(6) 1 d . U P A 1
O162_2 O 0.0873(3) 0.4861(7) 0.3773(4) 0.063(3) Uani 0.662(6) 1 d . U P A 1
O261_2 O 0.1720(5) 0.8387(9) -0.0281(5) 0.091(4) Uani 0.662(6) 1 d . U P A 1
O262_2 O 0.1159(5) 0.7667(8) -0.0310(5) 0.093(3) Uani 0.662(6) 1 d . U P A 1
O361_2 O 0.1218(4) 1.2733(6) 0.3608(3) 0.0317(16) Uani 0.662(6) 1 d . U P A 1
O362_2 O 0.0526(4) 1.2850(7) 0.3597(4) 0.045(3) Uani 0.662(6) 1 d . U P A 1
C1_3 C 0.0965(9) 0.7940(17) 0.2626(11) 0.065(5) Uani 0.338(6) 1 d . U P A 2
C2_3 C 0.1068(9) 0.7849(16) 0.2153(11) 0.066(5) Uani 0.338(6) 1 d . U P A 2
C3_3 C 0.1075(10) 0.8531(17) 0.1889(11) 0.065(5) Uani 0.338(6) 1 d D U P A 2
C4_3 C 0.1055(11) 0.9306(15) 0.2092(9) 0.069(6) Uani 0.338(6) 1 d D U P A 2
C5_3 C 0.0971(10) 0.9365(19) 0.2577(10) 0.069(6) Uani 0.338(6) 1 d D U P A 2
C6_3 C 0.0928(9) 0.8706(18) 0.2858(12) 0.067(5) Uani 0.338(6) 1 d . U P A 2
C10_3 C 0.0934(10) 0.708(2) 0.2870(11) 0.077(6) Uani 0.338(6) 1 d D U P A 2
C11_3 C 0.0693(9) 0.6428(16) 0.2794(10) 0.085(6) Uani 0.338(6) 1 d D U P A 2
H11A_3 H 0.056337 0.640442 0.249598 0.102 Uiso 0.338(6) 1 calc R U P A 2
C12_3 C 0.0608(10) 0.5789(19) 0.3080(10) 0.079(6) Uani 0.338(6) 1 d D U P A 2
H12A_3 H 0.038850 0.542027 0.300478 0.095 Uiso 0.338(6) 1 calc R U P A 2
C13_3 C 0.0839(7) 0.5688(14) 0.3469(9) 0.076(5) Uani 0.338(6) 1 d D U P A 2
C14_3 C 0.1120(9) 0.6321(15) 0.3563(10) 0.083(6) Uani 0.338(6) 1 d D U P A 2
H14A_3 H 0.127642 0.630549 0.384522 0.100 Uiso 0.338(6) 1 calc R U P A 2
C15_3 C 0.1182(9) 0.6975(17) 0.3263(9) 0.081(6) Uani 0.338(6) 1 d D U P A 2
H15A_3 H 0.139867 0.735448 0.333021 0.097 Uiso 0.338(6) 1 calc R U P A 2
C16_3 C 0.0781(9) 0.490(2) 0.3640(13) 0.064(2) Uani 0.338(6) 1 d . U P A 2
C20_3 C 0.1183(10) 0.8403(19) 0.1396(11) 0.067(5) Uani 0.338(6) 1 d . U P A 2
C21_3 C 0.0907(10) 0.802(2) 0.1088(10) 0.067(6) Uani 0.338(6) 1 d D U P A 2
H21A_3 H 0.063764 0.784721 0.119432 0.080 Uiso 0.338(6) 1 calc R U P A 2
C22_3 C 0.1025(10) 0.789(2) 0.0616(10) 0.069(6) Uani 0.338(6) 1 d D U P A 2
H22A_3 H 0.092823 0.739670 0.047964 0.083 Uiso 0.338(6) 1 calc R U P A 2
C23_3 C 0.1272(12) 0.840(3) 0.0323(16) 0.070(7) Uani 0.338(6) 1 d D U P A 2
C24_3 C 0.1685(11) 0.8616(19) 0.0711(12) 0.059(7) Uani 0.338(6) 1 d . U P A 2
H24A_3 H 0.196961 0.867182 0.061030 0.071 Uiso 0.338(6) 1 calc R U P A 2
C25_3 C 0.1572(9) 0.8698(16) 0.1170(10) 0.056(5) Uani 0.338(6) 1 d . U P A 2
H25A_3 H 0.176670 0.897699 0.136405 0.067 Uiso 0.338(6) 1 calc R U P A 2
C26_3 C 0.1404(16) 0.812(5) -0.010(3) 0.075(7) Uani 0.338(6) 1 d . U P A 2
C30_3 C 0.0935(7) 1.0162(15) 0.2840(9) 0.052(4) Uani 0.338(6) 1 d . U P A 2
C31_3 C 0.0580(7) 1.0277(14) 0.3109(8) 0.051(4) Uani 0.338(6) 1 d . U P A 2
H31A_3 H 0.036500 0.988153 0.314505 0.061 Uiso 0.338(6) 1 calc R U P A 2
C32_3 C 0.0570(6) 1.1036(12) 0.3323(8) 0.047(2) Uani 0.338(6) 1 d . U P A 2
H32A_3 H 0.033405 1.115785 0.351537 0.056 Uiso 0.338(6) 1 calc R U P A 2
C33_3 C 0.0870(10) 1.1607(16) 0.3276(9) 0.039(2) Uani 0.338(6) 1 d . U P A 2
C34_3 C 0.1145(12) 1.147(3) 0.3003(13) 0.036(5) Uani 0.338(6) 1 d . U P A 2
H34_3 H 0.132537 1.190384 0.291897 0.043 Uiso 0.338(6) 1 calc R U P A 2
C35_3 C 0.1224(11) 1.0727(19) 0.2797(9) 0.037(2) Uani 0.338(6) 1 d . U P A 2
H35A_3 H 0.147866 1.062977 0.263048 0.044 Uiso 0.338(6) 1 calc R U P A 2
C36_3 C 0.0896(8) 1.2354(16) 0.3597(8) 0.030(4) Uani 0.338(6) 1 d . U P A 2
F2_3 F 0.1117(6) 0.7122(10) 0.2002(8) 0.077(5) Uani 0.338(6) 1 d . U P A 2
F4_3 F 0.1125(8) 0.9976(15) 0.1773(11) 0.061(2) Uani 0.338(6) 1 d D U P A 2
F6_3 F 0.0848(5) 0.8695(11) 0.3260(7) 0.073(5) Uani 0.338(6) 1 d . U P A 2
O161_3 O 0.0606(5) 0.4326(10) 0.3539(6) 0.074(2) Uani 0.338(6) 1 d . U P A 2
O162_3 O 0.0973(8) 0.4904(16) 0.3970(9) 0.082(6) Uani 0.338(6) 1 d . U P A 2
O261_3 O 0.1924(6) 0.8194(14) -0.0225(7) 0.068(5) Uani 0.338(6) 1 d . U P A 2
O262_3 O 0.1279(10) 0.7913(18) -0.0442(10) 0.093(3) Uani 0.338(6) 1 d . U P A 2
O361_3 O 0.1213(9) 1.2583(14) 0.3735(7) 0.0317(16) Uani 0.338(6) 1 d . U P A 2
O362_3 O 0.0532(7) 1.2680(13) 0.3746(7) 0.040(4) Uani 0.338(6) 1 d . U P A 2
C16_4 C 0.20609(19) 0.3922(4) 0.4269(2) 0.0467(15) Uani 1 1 d . . . . .
C20_4 C 0.2476(2) 0.7602(4) 0.6523(2) 0.0453(15) Uani 1 1 d . . . . .
C21_4 C 0.2745(3) 0.7074(4) 0.6764(3) 0.0609(19) Uani 1 1 d . . . . .
H21_4 H 0.292489 0.672230 0.659334 0.073 Uiso 1 1 calc R U . . .
C22_4 C 0.2223(3) 0.8125(5) 0.6784(3) 0.065(2) Uani 1 1 d . . . . .
H22_4 H 0.203370 0.848308 0.663166 0.078 Uiso 1 1 calc R U . . .
C23_4 C 0.25141(19) 0.7595(4) 0.7497(2) 0.0433(14) Uani 1 1 d . . . . .
C24_4 C 0.2248(2) 0.8120(4) 0.7262(3) 0.0556(17) Uani 1 1 d . . . . .
H24_4 H 0.207767 0.848652 0.743478 0.067 Uiso 1 1 calc R U . . .
C25_4 C 0.2755(2) 0.7052(5) 0.7232(3) 0.0620(19) Uani 1 1 d . . . . .
H25_4 H 0.292721 0.666334 0.738438 0.074 Uiso 1 1 calc R U . . .
C26_4 C 0.2534(2) 0.7589(4) 0.8025(2) 0.0479(16) Uani 1 1 d . . . . .
C30_4 C 0.2555(2) 0.9103(4) 0.5008(2) 0.0532(17) Uani 1 1 d . . . . .
C31_4 C 0.2906(3) 0.9182(4) 0.4722(3) 0.066(2) Uani 1 1 d . . . . .
H31_4 H 0.308923 0.873402 0.467819 0.080 Uiso 1 1 calc R U . . .
C32_4 C 0.2990(3) 0.9899(5) 0.4503(3) 0.072(2) Uani 1 1 d . . . . .
H32_4 H 0.324375 0.994564 0.432809 0.086 Uiso 1 1 calc R U . . .
C33_4 C 0.2721(2) 1.0559(4) 0.4524(2) 0.0452(15) Uani 1 1 d . . . . .
C34_4 C 0.2354(2) 1.0480(4) 0.4805(3) 0.064(2) Uani 1 1 d . . . . .
H34_4 H 0.215858 1.091375 0.482998 0.077 Uiso 1 1 calc R U . . .
C35_4 C 0.2284(3) 0.9762(4) 0.5042(3) 0.0586(18) Uani 1 1 d . . . . .
H35_4 H 0.204173 0.971897 0.523481 0.070 Uiso 1 1 calc R U . . .
C36_4 C 0.2824(2) 1.1336(4) 0.4298(2) 0.0475(15) Uani 1 1 d . . . . .
C1_4 C 0.2360(2) 0.6898(4) 0.5258(2) 0.0482(16) Uani 1 1 d . . . . .
F2_4 F 0.23316(14) 0.6213(2) 0.59734(13) 0.0562(10) Uani 1 1 d . . . . .
C2_4 C 0.2388(2) 0.6909(4) 0.5740(2) 0.0491(16) Uani 1 1 d . . . . .
O261_4 O 0.22187(14) 0.7872(3) 0.82291(15) 0.0495(11) Uani 1 1 d . . . . .
C3_4 C 0.2456(2) 0.7620(4) 0.6003(2) 0.0495(16) Uani 1 1 d . . . . .
O262_4 O 0.28545(13) 0.7317(3) 0.82058(16) 0.0501(11) Uani 1 1 d . . . . .
F6_4 F 0.25736(15) 0.9002(2) 0.59821(14) 0.0621(11) Uani 1 1 d . . . . .
C4_4 C 0.2493(2) 0.8303(4) 0.5756(2) 0.0514(17) Uani 1 1 d . . . . .
O361_4 O 0.25309(15) 1.1823(3) 0.4211(2) 0.0630(13) Uani 1 1 d . . . . .
C5_4 C 0.2479(2) 0.8353(4) 0.5258(2) 0.0455(15) Uani 1 1 d . . . . .
O362_4 O 0.31949(14) 1.1498(3) 0.4210(2) 0.0675(16) Uani 1 1 d . . . . .
F4_4 F 0.24017(16) 0.7639(2) 0.45715(14) 0.0666(12) Uani 1 1 d . . . . .
C6_4 C 0.2412(2) 0.7628(4) 0.5039(2) 0.0501(16) Uani 1 1 d . . . . .
C10_4 C 0.2290(2) 0.6141(4) 0.4999(2) 0.0510(17) Uani 1 1 d . . . . .
C11_4 C 0.2558(2) 0.5495(4) 0.5054(2) 0.0510(16) Uani 1 1 d . . . . .
H11_4 H 0.278581 0.553064 0.526834 0.061 Uiso 1 1 calc R U . . .
C12_4 C 0.2499(2) 0.4791(4) 0.4801(2) 0.0488(15) Uani 1 1 d . . . . .
H12_4 H 0.270025 0.436563 0.482424 0.059 Uiso 1 1 calc R U . . .
C13_4 C 0.2147(2) 0.4701(4) 0.4510(2) 0.0479(15) Uani 1 1 d . . . . .
C14_4 C 0.1884(2) 0.5343(4) 0.4464(2) 0.0572(18) Uani 1 1 d . . . . .
H14_4 H 0.164911 0.530352 0.426005 0.069 Uiso 1 1 calc R U . . .
C15_4 C 0.1949(3) 0.6041(5) 0.4702(3) 0.067(2) Uani 1 1 d . . . . .
H15_4 H 0.175442 0.647421 0.466304 0.080 Uiso 1 1 calc R U . . .
O161_4 O 0.23638(14) 0.3457(3) 0.41668(17) 0.0524(12) Uani 1 1 d . . . . .
O162_4 O 0.16961(14) 0.3712(3) 0.4200(2) 0.0660(14) Uani 1 1 d . . . . .
C1_5 C 0.4949(2) 1.1341(5) 0.4663(3) 0.061(2) Uani 1 1 d . . . . .
C2_5 C 0.4980(4) 1.1289(12) 0.5180(5) 0.130(6) Uani 1 1 d . . . . .
H2A_5 H 0.495686 1.183268 0.531419 0.195 Uiso 1 1 calc R U . . .
H2B_5 H 0.525269 1.105169 0.526694 0.195 Uiso 1 1 calc R U . . .
H2C_5 H 0.475065 1.094896 0.529987 0.195 Uiso 1 1 calc R U . . .
O11_5 O 0.5236(2) 1.1248(6) 0.4400(2) 0.109(3) Uani 1 1 d . . . . .
O12_5 O 0.4611(2) 1.1533(7) 0.4497(4) 0.136(4) Uani 1 1 d . . . . .
O1_6 O 0.1006(3) 0.4615(6) 0.4866(3) 0.133(3) Uani 1 1 d D U . B 1
C1_6 C 0.0767(5) 0.5429(9) 0.4842(5) 0.152(4) Uani 1 1 d D U . B 1
H1A_6 H 0.047949 0.535820 0.471236 0.182 Uiso 1 1 calc R U . B 1
H1B_6 H 0.092276 0.582987 0.465152 0.182 Uiso 1 1 calc R U . B 1
C2_6 C 0.0752(5) 0.5685(10) 0.5360(5) 0.158(4) Uani 1 1 d D U . B 1
H2A_6 H 0.049900 0.545715 0.551575 0.189 Uiso 1 1 calc R U . B 1
H2B_6 H 0.074553 0.628142 0.539027 0.189 Uiso 1 1 calc R U . B 1
C3_6 C 0.1165(5) 0.5331(9) 0.5575(5) 0.153(4) Uani 1 1 d D U . B 1
H3A_6 H 0.113593 0.525854 0.591522 0.184 Uiso 1 1 calc R U . B 1
H3B_6 H 0.140933 0.568767 0.551140 0.184 Uiso 1 1 calc R U . B 1
C4_6 C 0.1216(5) 0.4496(9) 0.5324(5) 0.148(4) Uani 1 1 d D U . B 1
H4A_6 H 0.151835 0.435880 0.528304 0.178 Uiso 1 1 calc R U . B 1
H4B_6 H 0.107662 0.405949 0.550253 0.178 Uiso 1 1 calc R U . B 1
O1_7 O 0.1874(4) 0.9341(5) 0.8769(4) 0.050(3) Uani 0.550(18) 1 d D U P C 1
C1_7 C 0.2163(5) 0.9770(7) 0.8449(6) 0.064(4) Uani 0.550(18) 1 d D U P C 1
H1A_7 H 0.215217 0.953107 0.813316 0.077 Uiso 0.550(18) 1 calc R U P C 1
H1B_7 H 0.245731 0.975024 0.856415 0.077 Uiso 0.550(18) 1 calc R U P C 1
C2_7 C 0.1992(5) 1.0653(7) 0.8447(6) 0.076(4) Uani 0.550(18) 1 d D U P C 1
H2A_7 H 0.178283 1.073181 0.819465 0.091 Uiso 0.550(18) 1 calc R U P C 1
H2B_7 H 0.222525 1.104637 0.840577 0.091 Uiso 0.550(18) 1 calc R U P C 1
C3_7 C 0.1780(7) 1.0748(7) 0.8938(6) 0.075(5) Uani 0.550(18) 1 d D U P C 1
H3A_7 H 0.199179 1.088159 0.917993 0.090 Uiso 0.550(18) 1 calc R U P C 1
H3B_7 H 0.155838 1.117095 0.893482 0.090 Uiso 0.550(18) 1 calc R U P C 1
C4_7 C 0.1592(5) 0.9914(7) 0.9016(5) 0.063(4) Uani 0.550(18) 1 d D U P C 1
H4A_7 H 0.158139 0.978566 0.935218 0.075 Uiso 0.550(18) 1 calc R U P C 1
H4B_7 H 0.130148 0.988642 0.888844 0.075 Uiso 0.550(18) 1 calc R U P C 1
O1_8 O 0.1746(6) 0.9296(9) 0.8902(7) 0.079(5) Uani 0.450(18) 1 d D U P C 2
C1_8 C 0.1984(7) 0.9882(13) 0.8614(8) 0.091(5) Uani 0.450(18) 1 d D U P C 2
H1A_8 H 0.189767 0.984297 0.828368 0.109 Uiso 0.450(18) 1 calc R U P C 2
H1B_8 H 0.229156 0.978235 0.863669 0.109 Uiso 0.450(18) 1 calc R U P C 2
C2_8 C 0.1871(8) 1.0710(11) 0.8814(13) 0.097(6) Uani 0.450(18) 1 d D U P C 2
H2A_8 H 0.185152 1.111908 0.856314 0.116 Uiso 0.450(18) 1 calc R U P C 2
H2B_8 H 0.208619 1.088723 0.904177 0.116 Uiso 0.450(18) 1 calc R U P C 2
C3_8 C 0.1435(7) 1.0595(10) 0.9054(8) 0.094(6) Uani 0.450(18) 1 d D U P C 2
H3A_8 H 0.141281 1.094423 0.933290 0.113 Uiso 0.450(18) 1 calc R U P C 2
H3B_8 H 0.120256 1.073324 0.883782 0.113 Uiso 0.450(18) 1 calc R U P C 2
C4_8 C 0.1414(7) 0.9697(11) 0.9192(8) 0.087(5) Uani 0.450(18) 1 d D U P C 2
H4A_8 H 0.147365 0.962632 0.952739 0.104 Uiso 0.450(18) 1 calc R U P C 2
H4B_8 H 0.113092 0.946901 0.912307 0.104 Uiso 0.450(18) 1 calc R U P C 2
O1_9 O 0.3253(2) 0.5893(3) 0.8803(2) 0.0870(18) Uani 1 1 d D U . . .
C1_9 C 0.2971(4) 0.5402(6) 0.8498(5) 0.121(3) Uani 1 1 d D U . . .
H1A_9 H 0.300255 0.556773 0.816925 0.145 Uiso 1 1 calc R U . . .
H1B_9 H 0.267222 0.547080 0.859122 0.145 Uiso 1 1 calc R U . . .
C2_9 C 0.3110(5) 0.4527(7) 0.8564(6) 0.143(4) Uani 1 1 d D U . . .
H2A_9 H 0.287067 0.419726 0.867784 0.172 Uiso 1 1 calc R U . . .
H2B_9 H 0.320705 0.429945 0.826357 0.172 Uiso 1 1 calc R U . . .
C3_9 C 0.3465(5) 0.4515(6) 0.8911(6) 0.138(4) Uani 1 1 d D U . . .
H3A_9 H 0.370961 0.421560 0.878343 0.166 Uiso 1 1 calc R U . . .
H3B_9 H 0.337214 0.424199 0.920058 0.166 Uiso 1 1 calc R U . . .
C4_9 C 0.3589(4) 0.5388(6) 0.9015(5) 0.121(3) Uani 1 1 d D U . . .
H4A_9 H 0.360393 0.548140 0.935451 0.145 Uiso 1 1 calc R U . . .
H4B_9 H 0.386727 0.551560 0.887590 0.145 Uiso 1 1 calc R U . . .
O2 O 0.3779(4) 1.0897(10) 0.5058(3) 0.197(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O362_2 2.254(14) 2_575 ?
Ca1 O161_2 2.266(8) 2_565 ?
Ca1 O161_1 2.315(5) . ?
Ca1 O262_1 2.325(5) 1_565 ?
Ca1 O1 2.351(7) . ?
Ca1 O362_3 2.44(2) 2_575 ?
Ca1 O11_5 2.467(6) 4_545 ?
Ca1 O161_3 2.575(15) 2_565 ?
Ca1 O12_5 2.668(11) 4_545 ?
Ca1 C1_5 2.975(9) 4_545 ?
Ca1 Ca5 3.642(2) 4_545 ?
Ca1 Ca2 3.743(2) 2_565 ?
Ca4 O261_4 2.312(5) . ?
Ca4 O261_3 2.33(2) 1_556 ?
Ca4 O1_8 2.361(15) . ?
Ca4 O161_4 2.369(4) 4 ?
Ca4 O261_2 2.377(12) 1_556 ?
Ca4 O1_7 2.421(8) . ?
Ca4 O261_1 2.438(4) 1_565 ?
Ca4 O362_4 2.511(4) 4_545 ?
Ca4 O361_4 2.530(5) 4_545 ?
Ca4 O262_3 2.72(3) 1_556 ?
Ca4 C36_4 2.876(6) 4_545 ?
Ca4 C26_2 3.04(3) 1_556 ?
Ca2 O162_3 2.15(3) . ?
Ca2 O362_1 2.234(8) . ?
Ca2 O162_4 2.334(5) . ?
Ca2 O11_5 2.342(7) 3_465 ?
Ca2 O162_2 2.362(12) . ?
Ca2 O1_6 2.400(8) . ?
Ca2 O361_3 2.44(3) 1_545 ?
Ca2 O361_2 2.511(11) 1_545 ?
Ca2 O161_3 2.511(18) . ?
Ca2 O362_3 2.55(2) 1_545 ?
Ca2 O362_2 2.658(13) 1_545 ?
Ca2 C16_3 2.69(4) . ?
Ca3 O361_3 2.26(3) 4_545 ?
Ca3 O361_4 2.321(5) 4_545 ?
Ca3 O262_4 2.330(5) . ?
Ca3 O361_1 2.358(7) 4 ?
Ca3 O1_9 2.403(6) . ?
Ca3 O361_2 2.434(11) 4_545 ?
Ca3 O162_4 2.503(5) 4 ?
Ca3 O161_4 2.524(4) 4 ?
Ca3 C16_4 2.884(6) 4 ?
Ca5 O262_2 2.201(13) 4 ?
Ca5 O12_5 2.262(6) . ?
Ca5 O362_4 2.316(5) . ?
Ca5 O162_1 2.378(6) 4_554 ?
Ca5 O261_1 2.467(5) 4_564 ?
Ca5 O262_3 2.47(3) 4 ?
Ca5 O2 2.525(10) . ?
Ca5 O161_1 2.562(7) 4_554 ?
Ca5 O262_1 2.752(6) 4_564 ?
Ca5 C16_1 2.801(8) 4_554 ?
Ca5 C26_1 2.982(8) 4_564 ?
C16_1 O161_1 1.261(9) . ?
C16_1 O162_1 1.282(12) . ?
C16_1 C13_1 1.528(12) . ?
C20_1 C21_1 1.348(11) . ?
C20_1 C25_1 1.423(9) . ?
C20_1 C3_1 1.457(11) . ?
C21_1 C22_1 1.374(11) . ?
C22_1 C23_1 1.449(10) . ?
C23_1 C24_1 1.368(11) . ?
C23_1 C26_1 1.474(10) . ?
C24_1 C25_1 1.371(9) . ?
C26_1 O261_1 1.270(8) . ?
C26_1 O262_1 1.301(9) . ?
C30_1 C31_1 1.363(14) . ?
C30_1 C35_1 1.398(14) . ?
C30_1 C5_1 1.508(12) . ?
C31_1 C32_1 1.320(13) . ?
C32_1 C33_1 1.447(15) . ?
C33_1 C34_1 1.379(14) . ?
C33_1 C36_1 1.500(13) . ?
C34_1 C35_1 1.328(14) . ?
C36_1 O361_1 1.206(15) . ?
C36_1 O362_1 1.283(15) . ?
C1_1 C2_1 1.334(11) . ?
C1_1 C6_1 1.428(12) . ?
C1_1 C10_1 1.485(11) . ?
F2_1 C2_1 1.368(8) . ?
C2_1 C3_1 1.432(11) . ?
C3_1 C4_1 1.420(11) . ?
F4_1 C4_1 1.351(9) . ?
C4_1 C5_1 1.319(12) . ?
C5_1 C6_1 1.402(14) . ?
F6_1 C6_1 1.342(10) . ?
C10_1 C11_1 1.396(12) . ?
C10_1 C15_1 1.403(15) . ?
C11_1 C12_1 1.429(13) . ?
C12_1 C13_1 1.246(13) . ?
C13_1 C14_1 1.437(12) . ?
C14_1 C15_1 1.366(15) . ?
C1_2 C2_2 1.390(16) . ?
C1_2 C6_2 1.392(15) . ?
C1_2 C10_2 1.545(17) . ?
C2_2 C3_2 1.333(16) . ?
C2_2 F2_2 1.360(13) . ?
C3_2 C4_2 1.418(16) . ?
C3_2 C20_2 1.458(16) . ?
C4_2 C5_2 1.323(15) . ?
C4_2 F4_2 1.359(15) . ?
C5_2 C6_2 1.448(14) . ?
C5_2 C30_2 1.489(14) . ?
C6_2 F6_2 1.310(12) . ?
C10_2 C15_2 1.37(2) . ?
C10_2 C11_2 1.410(18) . ?
C11_2 C12_2 1.387(18) . ?
C12_2 C13_2 1.34(2) . ?
C13_2 C14_2 1.348(19) . ?
C13_2 C16_2 1.496(17) . ?
C14_2 C15_2 1.414(19) . ?
C16_2 O161_2 1.206(15) . ?
C16_2 O162_2 1.246(16) . ?
C20_2 C25_2 1.390(17) . ?
C20_2 C21_2 1.426(18) . ?
C21_2 C22_2 1.363(17) . ?
C22_2 C23_2 1.478(19) . ?
C23_2 C24_2 1.26(2) . ?
C23_2 C26_2 1.44(4) . ?
C24_2 C25_2 1.377(19) . ?
C26_2 O261_2 0.99(3) . ?
C26_2 O262_2 1.43(3) . ?
C30_2 C31_2 1.371(15) . ?
C30_2 C35_2 1.422(18) . ?
C31_2 C32_2 1.397(14) . ?
C32_2 C33_2 1.370(17) . ?
C33_2 C36_2 1.436(19) . ?
C33_2 C34_2 1.45(2) . ?
C34_2 C35_2 1.38(2) . ?
C36_2 O362_2 1.242(17) . ?
C36_2 O361_2 1.313(18) . ?
C1_3 C2_3 1.41(4) . ?
C1_3 C6_3 1.44(4) . ?
C1_3 C10_3 1.58(4) . ?
C2_3 F2_3 1.29(3) . ?
C2_3 C3_3 1.36(4) . ?
C3_3 C4_3 1.41(2) . ?
C3_3 C20_3 1.47(5) . ?
C4_3 C5_3 1.42(2) . ?
C4_3 F4_3 1.45(2) . ?
C5_3 C6_3 1.36(4) . ?
C5_3 C30_3 1.52(4) . ?
C6_3 F6_3 1.18(4) . ?
C10_3 C11_3 1.34(4) . ?
C10_3 C15_3 1.39(2) . ?
C11_3 C12_3 1.37(2) . ?
C12_3 C13_3 1.35(2) . ?
C13_3 C14_3 1.40(2) . ?
C13_3 C16_3 1.40(5) . ?
C14_3 C15_3 1.396(19) . ?
C16_3 O162_3 1.13(5) . ?
C16_3 O161_3 1.14(4) . ?
C20_3 C21_3 1.39(4) . ?
C20_3 C25_3 1.48(4) . ?
C21_3 C22_3 1.43(3) . ?
C22_3 C23_3 1.43(3) . ?
C23_3 C26_3 1.37(9) . ?
C23_3 C24_3 1.76(6) . ?
C24_3 C25_3 1.37(4) . ?
C26_3 O262_3 1.12(8) . ?
C26_3 O261_3 1.69(6) . ?
C30_3 C35_3 1.31(4) . ?
C30_3 C31_3 1.38(3) . ?
C31_3 C32_3 1.40(3) . ?
C32_3 C33_3 1.35(3) . ?
C33_3 C34_3 1.20(5) . ?
C33_3 C36_3 1.54(4) . ?
C34_3 C35_3 1.38(5) . ?
C36_3 O361_3 1.14(4) . ?
C36_3 O362_3 1.34(3) . ?
C16_4 O162_4 1.222(7) . ?
C16_4 O161_4 1.263(8) . ?
C16_4 C13_4 1.487(9) . ?
C20_4 C22_4 1.397(10) . ?
C20_4 C21_4 1.403(10) . ?
C20_4 C3_4 1.497(10) . ?
C21_4 C25_4 1.344(11) . ?
C22_4 C24_4 1.375(11) . ?
C23_4 C24_4 1.386(9) . ?
C23_4 C25_4 1.403(9) . ?
C23_4 C26_4 1.519(10) . ?
C26_4 O262_4 1.226(8) . ?
C26_4 O261_4 1.248(8) . ?
C30_4 C31_4 1.387(11) . ?
C30_4 C35_4 1.389(11) . ?
C30_4 C5_4 1.453(9) . ?
C31_4 C32_4 1.368(11) . ?
C32_4 C33_4 1.387(11) . ?
C33_4 C34_4 1.419(10) . ?
C33_4 C36_4 1.476(9) . ?
C34_4 C35_4 1.386(10) . ?
C36_4 O362_4 1.231(8) . ?
C36_4 O361_4 1.253(8) . ?
C1_4 C6_4 1.371(9) . ?
C1_4 C2_4 1.388(9) . ?
C1_4 C10_4 1.473(9) . ?
F2_4 C2_4 1.344(7) . ?
C2_4 C3_4 1.415(9) . ?
C3_4 C4_4 1.338(9) . ?
F6_4 C4_4 1.348(7) . ?
C4_4 C5_4 1.435(9) . ?
C5_4 C6_4 1.370(8) . ?
F4_4 C6_4 1.346(8) . ?
C10_4 C11_4 1.374(10) . ?
C10_4 C15_4 1.387(11) . ?
C11_4 C12_4 1.384(9) . ?
C12_4 C13_4 1.401(10) . ?
C13_4 C14_4 1.355(10) . ?
C14_4 C15_4 1.356(10) . ?
C1_5 O11_5 1.191(9) . ?
C1_5 O12_5 1.213(10) . ?
C1_5 C2_5 1.495(16) . ?
O1_6 C4_6 1.488(14) . ?
O1_6 C1_6 1.545(14) . ?
C1_6 C2_6 1.551(14) . ?
C2_6 C3_6 1.559(15) . ?
C3_6 C4_6 1.565(15) . ?
O1_7 C1_7 1.478(14) . ?
O1_7 C4_7 1.482(13) . ?
C1_7 C2_7 1.556(14) . ?
C2_7 C3_7 1.573(17) . ?
C3_7 C4_7 1.519(15) . ?
O1_8 C1_8 1.479(18) . ?
O1_8 C4_8 1.498(17) . ?
C1_8 C2_8 1.527(18) . ?
C2_8 C3_8 1.554(18) . ?
C3_8 C4_8 1.538(17) . ?
O1_9 C4_9 1.482(11) . ?
O1_9 C1_9 1.490(12) . ?
C1_9 C2_9 1.523(14) . ?
C2_9 C3_9 1.503(15) . ?
C3_9 C4_9 1.525(14) . ?

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
O362_2 Ca1 O161_2 88.3(4) 2_575 2_565 ?
O362_2 Ca1 O161_1 177.1(3) 2_575 . ?
O161_2 Ca1 O161_1 90.6(3) 2_565 . ?
O362_2 Ca1 O262_1 103.0(3) 2_575 1_565 ?
O161_2 Ca1 O262_1 164.5(3) 2_565 1_565 ?
O161_1 Ca1 O262_1 77.5(2) . 1_565 ?
O362_2 Ca1 O1 86.2(4) 2_575 . ?
O161_2 Ca1 O1 85.5(3) 2_565 . ?
O161_1 Ca1 O1 91.0(3) . . ?
O262_1 Ca1 O1 84.8(3) 1_565 . ?
O362_2 Ca1 O362_3 11.7(6) 2_575 2_575 ?
O161_2 Ca1 O362_3 96.3(6) 2_565 2_575 ?
O161_1 Ca1 O362_3 171.0(5) . 2_575 ?
O262_1 Ca1 O362_3 96.6(6) 1_565 2_575 ?
O1 Ca1 O362_3 95.3(5) . 2_575 ?
O362_2 Ca1 O11_5 75.6(3) 2_575 4_545 ?
O161_2 Ca1 O11_5 84.6(3) 2_565 4_545 ?
O161_1 Ca1 O11_5 107.0(3) . 4_545 ?
O262_1 Ca1 O11_5 108.3(3) 1_565 4_545 ?
O1 Ca1 O11_5 159.4(3) . 4_545 ?
O362_2 Ca1 O161_3 60.8(5) 2_575 2_565 ?
O161_2 Ca1 O161_3 29.1(4) 2_565 2_565 ?
O161_1 Ca1 O161_3 118.6(4) . 2_565 ?
O262_1 Ca1 O161_3 163.8(4) 1_565 2_565 ?
O1 Ca1 O161_3 92.8(5) . 2_565 ?
O11_5 Ca1 O161_3 70.2(4) 4_545 2_565 ?
O362_2 Ca1 O12_5 109.1(3) 2_575 4_545 ?
O161_2 Ca1 O12_5 117.2(3) 2_565 4_545 ?
O161_1 Ca1 O12_5 73.8(2) . 4_545 ?
O262_1 Ca1 O12_5 69.4(3) 1_565 4_545 ?
O1 Ca1 O12_5 152.2(3) . 4_545 ?
O362_3 Ca1 O12_5 97.8(5) 2_575 4_545 ?
O11_5 Ca1 O12_5 47.0(2) 4_545 4_545 ?
O161_3 Ca1 O12_5 114.9(5) 2_565 4_545 ?
O362_2 Ca1 C1_5 92.5(3) 2_575 4_545 ?
O161_2 Ca1 C1_5 100.6(3) 2_565 4_545 ?
O161_1 Ca1 C1_5 90.4(2) . 4_545 ?
O262_1 Ca1 C1_5 89.6(2) 1_565 4_545 ?
O1 Ca1 C1_5 173.8(3) . 4_545 ?
O11_5 Ca1 C1_5 22.9(2) 4_545 4_545 ?
O12_5 Ca1 C1_5 24.0(2) 4_545 4_545 ?
O362_2 Ca1 Ca5 138.0(3) 2_575 4_545 ?
O161_2 Ca1 Ca5 126.6(3) 2_565 4_545 ?
O161_1 Ca1 Ca5 44.33(17) . 4_545 ?
O262_1 Ca1 Ca5 49.05(14) 1_565 4_545 ?
O1 Ca1 Ca5 115.8(3) . 4_545 ?
O11_5 Ca1 Ca5 84.49(15) 4_545 4_545 ?
O12_5 Ca1 Ca5 38.22(14) 4_545 4_545 ?
C1_5 Ca1 Ca5 61.73(15) 4_545 4_545 ?
O362_2 Ca1 Ca2 44.5(3) 2_575 2_565 ?
O161_2 Ca1 Ca2 67.8(2) 2_565 2_565 ?
O161_1 Ca1 Ca2 137.23(16) . 2_565 ?
O262_1 Ca1 Ca2 127.63(17) 1_565 2_565 ?
O1 Ca1 Ca2 121.8(3) . 2_565 ?
O11_5 Ca1 Ca2 37.69(14) 4_545 2_565 ?
O12_5 Ca1 Ca2 83.65(15) 4_545 2_565 ?
C1_5 Ca1 Ca2 60.13(15) 4_545 2_565 ?
Ca5 Ca1 Ca2 121.80(5) 4_545 2_565 ?
O261_4 Ca4 O261_3 160.4(5) . 1_556 ?
O261_4 Ca4 O1_8 93.1(5) . . ?
O261_3 Ca4 O1_8 84.5(7) 1_556 . ?
O261_4 Ca4 O161_4 84.70(17) . 4 ?
O261_4 Ca4 O261_2 164.1(4) . 1_556 ?
O161_4 Ca4 O261_2 88.3(4) 4 1_556 ?
O261_4 Ca4 O1_7 81.2(3) . . ?
O161_4 Ca4 O1_7 78.9(3) 4 . ?
O261_2 Ca4 O1_7 83.4(5) 1_556 . ?
O261_4 Ca4 O261_1 85.87(17) . 1_565 ?
O161_4 Ca4 O261_1 169.87(18) 4 1_565 ?
O261_2 Ca4 O261_1 99.9(4) 1_556 1_565 ?
O1_7 Ca4 O261_1 96.0(3) . 1_565 ?
O261_4 Ca4 O362_4 105.8(2) . 4_545 ?
O161_4 Ca4 O362_4 117.51(17) 4 4_545 ?
O261_2 Ca4 O362_4 90.1(4) 1_556 4_545 ?
O1_7 Ca4 O362_4 162.3(3) . 4_545 ?
O261_1 Ca4 O362_4 68.79(15) 1_565 4_545 ?
O261_4 Ca4 O361_4 89.27(17) . 4_545 ?
O161_4 Ca4 O361_4 68.33(17) 4 4_545 ?
O261_2 Ca4 O361_4 101.4(4) 1_556 4_545 ?
O1_7 Ca4 O361_4 146.6(3) . 4_545 ?
O261_1 Ca4 O361_4 115.26(16) 1_565 4_545 ?
O362_4 Ca4 O361_4 50.96(15) 4_545 4_545 ?
O261_4 Ca4 O262_3 148.2(6) . 1_556 ?
O161_4 Ca4 O262_3 125.6(6) 4 1_556 ?
O261_2 Ca4 O262_3 37.4(7) 1_556 1_556 ?
O1_7 Ca4 O262_3 94.4(7) . 1_556 ?
O261_1 Ca4 O262_3 63.2(6) 1_565 1_556 ?
O362_4 Ca4 O262_3 70.9(6) 4_545 1_556 ?
O361_4 Ca4 O262_3 109.6(7) 4_545 1_556 ?
O261_4 Ca4 C36_4 99.89(17) . 4_545 ?
O161_4 Ca4 C36_4 92.79(19) 4 4_545 ?
O261_2 Ca4 C36_4 94.7(4) 1_556 4_545 ?
O1_7 Ca4 C36_4 171.5(3) . 4_545 ?
O261_1 Ca4 C36_4 92.45(18) 1_565 4_545 ?
O362_4 Ca4 C36_4 25.26(18) 4_545 4_545 ?
O361_4 Ca4 C36_4 25.80(18) 4_545 4_545 ?
O261_4 Ca4 C26_2 171.2(6) . 1_556 ?
O161_4 Ca4 C26_2 101.8(5) 4 1_556 ?
O261_2 Ca4 C26_2 15.8(7) 1_556 1_556 ?
O1_7 Ca4 C26_2 94.1(7) . 1_556 ?
O261_1 Ca4 C26_2 87.2(5) 1_565 1_556 ?
O362_4 Ca4 C26_2 76.6(7) 4_545 1_556 ?
O361_4 Ca4 C26_2 98.6(6) 4_545 1_556 ?
C36_4 Ca4 C26_2 85.9(7) 4_545 1_556 ?
O162_3 Ca2 O362_1 161.9(8) . . ?
O162_3 Ca2 O162_4 87.0(7) . . ?
O362_1 Ca2 O162_4 87.5(3) . . ?
O362_1 Ca2 O11_5 89.5(3) . 3_465 ?
O162_4 Ca2 O11_5 169.0(2) . 3_465 ?
O362_1 Ca2 O162_2 176.1(4) . . ?
O162_4 Ca2 O162_2 94.5(3) . . ?
O11_5 Ca2 O162_2 87.9(4) 3_465 . ?
O362_1 Ca2 O1_6 92.5(4) . . ?
O162_4 Ca2 O1_6 87.2(3) . . ?
O11_5 Ca2 O1_6 82.4(3) 3_465 . ?
O162_2 Ca2 O1_6 84.3(4) . . ?
O362_1 Ca2 O361_3 74.6(5) . 1_545 ?
O162_4 Ca2 O361_3 70.5(7) . 1_545 ?
O11_5 Ca2 O361_3 118.7(7) 3_465 1_545 ?
O162_2 Ca2 O361_3 109.3(5) . 1_545 ?
O1_6 Ca2 O361_3 154.4(7) . 1_545 ?
O362_1 Ca2 O361_2 84.6(3) . 1_545 ?
O162_4 Ca2 O361_2 70.3(3) . 1_545 ?
O11_5 Ca2 O361_2 120.0(3) 3_465 1_545 ?
O162_2 Ca2 O361_2 99.2(3) . 1_545 ?
O1_6 Ca2 O361_2 157.4(4) . 1_545 ?
O162_3 Ca2 O161_3 48.7(8) . . ?
O362_1 Ca2 O161_3 148.1(4) . . ?
O162_4 Ca2 O161_3 114.0(4) . . ?
O11_5 Ca2 O161_3 73.3(4) 3_465 . ?
O361_3 Ca2 O161_3 90.2(6) 1_545 . ?
O362_1 Ca2 O362_3 81.7(5) . 1_545 ?
O162_4 Ca2 O362_3 121.7(5) . 1_545 ?
O11_5 Ca2 O362_3 68.2(5) 3_465 1_545 ?
O162_2 Ca2 O362_3 100.0(5) . 1_545 ?
O1_6 Ca2 O362_3 150.0(5) . 1_545 ?
O361_2 Ca2 O362_3 51.8(6) 1_545 1_545 ?
O362_1 Ca2 O362_2 92.5(3) . 1_545 ?
O162_4 Ca2 O362_2 120.2(3) . 1_545 ?
O11_5 Ca2 O362_2 70.5(3) 3_465 1_545 ?
O162_2 Ca2 O362_2 89.4(3) . 1_545 ?
O1_6 Ca2 O362_2 152.4(4) . 1_545 ?
O361_2 Ca2 O362_2 50.2(4) 1_545 1_545 ?
O162_3 Ca2 C16_3 23.8(11) . . ?
O362_1 Ca2 C16_3 172.1(8) . . ?
O162_4 Ca2 C16_3 99.9(6) . . ?
O11_5 Ca2 C16_3 83.7(5) 3_465 . ?
O361_3 Ca2 C16_3 105.1(7) 1_545 . ?
O161_3 Ca2 C16_3 24.9(9) . . ?
O362_3 Ca2 C16_3 91.9(10) 1_545 . ?
O361_3 Ca3 O262_4 93.8(5) 4_545 . ?
O361_4 Ca3 O262_4 88.35(19) 4_545 . ?
O361_4 Ca3 O361_1 86.9(3) 4_545 4 ?
O262_4 Ca3 O361_1 166.1(2) . 4 ?
O361_3 Ca3 O1_9 89.1(6) 4_545 . ?
O361_4 Ca3 O1_9 83.5(2) 4_545 . ?
O262_4 Ca3 O1_9 84.2(2) . . ?
O361_1 Ca3 O1_9 82.2(3) 4 . ?
O361_4 Ca3 O361_2 173.2(3) 4_545 4_545 ?
O262_4 Ca3 O361_2 85.3(2) . 4_545 ?
O361_1 Ca3 O361_2 98.6(3) 4 4_545 ?
O1_9 Ca3 O361_2 93.3(3) . 4_545 ?
O361_4 Ca3 O162_4 115.88(18) 4_545 4 ?
O262_4 Ca3 O162_4 109.1(2) . 4 ?
O361_1 Ca3 O162_4 84.8(2) 4 4 ?
O1_9 Ca3 O162_4 156.0(2) . 4 ?
O361_2 Ca3 O162_4 68.9(3) 4_545 4 ?
O361_4 Ca3 O161_4 69.15(17) 4_545 4 ?
O262_4 Ca3 O161_4 89.31(15) . 4 ?
O361_1 Ca3 O161_4 101.2(3) 4 4 ?
O1_9 Ca3 O161_4 152.1(2) . 4 ?
O361_2 Ca3 O161_4 113.3(3) 4_545 4 ?
O162_4 Ca3 O161_4 50.80(14) 4 4 ?
O361_4 Ca3 C16_4 92.43(19) 4_545 4 ?
O262_4 Ca3 C16_4 101.61(18) . 4 ?
O361_1 Ca3 C16_4 91.7(3) 4 4 ?
O1_9 Ca3 C16_4 172.8(2) . 4 ?
O361_2 Ca3 C16_4 91.4(3) 4_545 4 ?
O162_4 Ca3 C16_4 24.95(17) 4 4 ?
O161_4 Ca3 C16_4 25.93(16) 4 4 ?
O361_4 Ca3 Ca2 145.71(16) 4_545 4 ?
O262_4 Ca3 Ca2 117.36(13) . 4 ?
O361_1 Ca3 Ca2 72.6(2) 4 4 ?
O1_9 Ca3 Ca2 119.28(17) . 4 ?
O361_2 Ca3 Ca2 40.9(3) 4_545 4 ?
O162_4 Ca3 Ca2 37.03(10) 4 4 ?
O161_4 Ca3 Ca2 87.78(11) 4 4 ?
C16_4 Ca3 Ca2 61.87(13) 4 4 ?
O361_3 Ca3 Ca4 147.7(5) 4_545 . ?
O361_4 Ca3 Ca4 40.01(12) 4_545 . ?
O262_4 Ca3 Ca4 70.23(11) . . ?
O361_1 Ca3 Ca4 113.1(2) 4 . ?
O1_9 Ca3 Ca4 115.82(17) . . ?
O361_2 Ca3 Ca4 138.7(2) 4_545 . ?
O162_4 Ca3 Ca4 87.80(11) 4 . ?
O161_4 Ca3 Ca4 37.23(10) 4 . ?
C16_4 Ca3 Ca4 63.12(13) 4 . ?
Ca2 Ca3 Ca4 124.82(4) 4 . ?
O262_2 Ca5 O12_5 88.9(5) 4 . ?
O262_2 Ca5 O362_4 87.8(4) 4 . ?
O12_5 Ca5 O362_4 168.7(3) . . ?
O262_2 Ca5 O162_1 154.1(4) 4 4_554 ?
O12_5 Ca5 O162_1 91.5(4) . 4_554 ?
O362_4 Ca5 O162_1 86.8(2) . 4_554 ?
O262_2 Ca5 O261_1 81.0(4) 4 4_564 ?
O12_5 Ca5 O261_1 118.6(3) . 4_564 ?
O362_4 Ca5 O261_1 71.48(17) . 4_564 ?
O162_1 Ca5 O261_1 120.9(3) 4_554 4_564 ?
O262_2 Ca5 O262_3 15.2(7) 4 4 ?
O12_5 Ca5 O262_3 100.0(7) . 4 ?
O362_4 Ca5 O262_3 78.8(7) . 4 ?
O162_1 Ca5 O262_3 160.7(8) 4_554 4 ?
O261_1 Ca5 O262_3 66.6(7) 4_564 4 ?
O262_2 Ca5 O2 82.3(5) 4 . ?
O12_5 Ca5 O2 85.7(4) . . ?
O362_4 Ca5 O2 83.2(3) . . ?
O162_1 Ca5 O2 71.9(4) 4_554 . ?
O261_1 Ca5 O2 150.0(4) 4_564 . ?
O262_3 Ca5 O2 93.4(8) 4 . ?
O262_2 Ca5 O161_1 151.1(4) 4 4_554 ?
O12_5 Ca5 O161_1 76.8(3) . 4_554 ?
O362_4 Ca5 O161_1 110.7(2) . 4_554 ?
O162_1 Ca5 O161_1 52.9(2) 4_554 4_554 ?
O261_1 Ca5 O161_1 84.07(18) 4_564 4_554 ?
O2 Ca5 O161_1 120.7(4) . 4_554 ?
O262_2 Ca5 O262_1 85.3(4) 4 4_564 ?
O12_5 Ca5 O262_1 68.6(3) . 4_564 ?
O362_4 Ca5 O262_1 121.74(18) . 4_564 ?
O162_1 Ca5 O262_1 118.8(2) 4_554 4_564 ?
O261_1 Ca5 O262_1 50.29(15) 4_564 4_564 ?
O2 Ca5 O262_1 151.7(3) . 4_564 ?
O161_1 Ca5 O262_1 66.19(17) 4_554 4_564 ?
O262_2 Ca5 C16_1 177.2(4) 4 4_554 ?
O12_5 Ca5 C16_1 88.6(3) . 4_554 ?
O362_4 Ca5 C16_1 95.0(2) . 4_554 ?
O162_1 Ca5 C16_1 27.1(2) 4_554 4_554 ?
O261_1 Ca5 C16_1 99.3(2) 4_564 4_554 ?
O2 Ca5 C16_1 98.6(4) . 4_554 ?
O161_1 Ca5 C16_1 26.7(2) 4_554 4_554 ?
O262_1 Ca5 C16_1 92.8(2) 4_564 4_554 ?
O262_2 Ca5 C26_1 79.8(4) 4 4_564 ?
O12_5 Ca5 C26_1 93.9(3) . 4_564 ?
O362_4 Ca5 C26_1 96.14(19) . 4_564 ?
O162_1 Ca5 C26_1 126.0(3) 4_554 4_564 ?
O261_1 Ca5 C26_1 24.72(17) 4_564 4_564 ?
O2 Ca5 C26_1 162.1(4) . 4_564 ?
O161_1 Ca5 C26_1 76.37(18) 4_554 4_564 ?
O262_1 Ca5 C26_1 25.82(17) 4_564 4_564 ?
C16_1 Ca5 C26_1 99.3(2) 4_554 4_564 ?
O262_2 Ca5 Ca1 114.1(4) 4 4_554 ?
O12_5 Ca5 Ca1 46.9(3) . 4_554 ?
O362_4 Ca5 Ca1 143.75(18) . 4_554 ?
O162_1 Ca5 Ca1 84.18(18) 4_554 4_554 ?
O261_1 Ca5 Ca1 83.35(10) 4_564 4_554 ?
O2 Ca5 Ca1 126.4(3) . 4_554 ?
O161_1 Ca5 Ca1 39.17(12) 4_554 4_554 ?
O262_1 Ca5 Ca1 39.65(11) 4_564 4_554 ?
C16_1 Ca5 Ca1 63.25(19) 4_554 4_554 ?
C26_1 Ca5 Ca1 62.44(13) 4_564 4_554 ?
O161_1 C16_1 O162_1 120.3(8) . . ?
O161_1 C16_1 C13_1 118.2(9) . . ?
O162_1 C16_1 C13_1 121.1(7) . . ?
O161_1 C16_1 Ca5 66.0(5) . 4_545 ?
O162_1 C16_1 Ca5 57.7(4) . 4_545 ?
C13_1 C16_1 Ca5 167.1(6) . 4_545 ?
C21_1 C20_1 C25_1 119.9(7) . . ?
C21_1 C20_1 C3_1 121.8(6) . . ?
C25_1 C20_1 C3_1 118.1(7) . . ?
C20_1 C21_1 C22_1 122.5(7) . . ?
C21_1 C22_1 C23_1 117.5(7) . . ?
C24_1 C23_1 C22_1 119.9(6) . . ?
C24_1 C23_1 C26_1 120.2(6) . . ?
C22_1 C23_1 C26_1 119.8(7) . . ?
C23_1 C24_1 C25_1 121.0(6) . . ?
C24_1 C25_1 C20_1 119.2(7) . . ?
O261_1 C26_1 O262_1 120.5(7) . . ?
O261_1 C26_1 C23_1 119.1(6) . . ?
O262_1 C26_1 C23_1 120.2(6) . . ?
O261_1 C26_1 Ca5 54.3(4) . 4_535 ?
O262_1 C26_1 Ca5 67.1(4) . 4_535 ?
C23_1 C26_1 Ca5 164.5(5) . 4_535 ?
C31_1 C30_1 C35_1 117.6(9) . . ?
C31_1 C30_1 C5_1 117.7(9) . . ?
C35_1 C30_1 C5_1 124.4(9) . . ?
C32_1 C31_1 C30_1 123.1(10) . . ?
C31_1 C32_1 C33_1 119.4(9) . . ?
C34_1 C33_1 C32_1 116.3(9) . . ?
C34_1 C33_1 C36_1 123.2(11) . . ?
C32_1 C33_1 C36_1 120.1(10) . . ?
C35_1 C34_1 C33_1 122.5(9) . . ?
C34_1 C35_1 C30_1 120.6(9) . . ?
O361_1 C36_1 O362_1 124.8(10) . . ?
O361_1 C36_1 C33_1 118.4(12) . . ?
O362_1 C36_1 C33_1 116.7(12) . . ?
C2_1 C1_1 C6_1 113.4(8) . . ?
C2_1 C1_1 C10_1 122.3(7) . . ?
C6_1 C1_1 C10_1 124.4(8) . . ?
C1_1 C2_1 F2_1 118.0(7) . . ?
C1_1 C2_1 C3_1 127.3(7) . . ?
F2_1 C2_1 C3_1 114.6(6) . . ?
C26_1 O261_1 Ca4 136.5(4) . 1_545 ?
C26_1 O261_1 Ca5 101.0(4) . 4_535 ?
Ca4 O261_1 Ca5 98.37(16) 1_545 4_535 ?
C4_1 C3_1 C2_1 112.7(7) . . ?
C4_1 C3_1 C20_1 123.7(7) . . ?
C2_1 C3_1 C20_1 123.5(6) . . ?
C26_1 O262_1 Ca1 146.0(5) . 1_545 ?
C26_1 O262_1 Ca5 87.0(4) . 4_535 ?
Ca1 O262_1 Ca5 91.29(18) 1_545 4_535 ?
C5_1 C4_1 F4_1 118.9(8) . . ?
C5_1 C4_1 C3_1 125.3(8) . . ?
F4_1 C4_1 C3_1 115.8(7) . . ?
C36_1 O361_1 Ca3 128.0(7) . 4_544 ?
C4_1 C5_1 C6_1 117.0(8) . . ?
C4_1 C5_1 C30_1 126.8(8) . . ?
C6_1 C5_1 C30_1 116.0(8) . . ?
C36_1 O362_1 Ca2 139.8(8) . . ?
F6_1 C6_1 C5_1 120.4(7) . . ?
F6_1 C6_1 C1_1 115.1(9) . . ?
C5_1 C6_1 C1_1 124.2(8) . . ?
C11_1 C10_1 C15_1 118.0(8) . . ?
C11_1 C10_1 C1_1 118.7(8) . . ?
C15_1 C10_1 C1_1 123.3(8) . . ?
C10_1 C11_1 C12_1 116.5(9) . . ?
C13_1 C12_1 C11_1 123.8(8) . . ?
C12_1 C13_1 C14_1 121.9(8) . . ?
C12_1 C13_1 C16_1 122.5(7) . . ?
C14_1 C13_1 C16_1 114.4(9) . . ?
C15_1 C14_1 C13_1 115.0(11) . . ?
C14_1 C15_1 C10_1 123.5(9) . . ?
C16_1 O161_1 Ca1 148.5(6) . . ?
C16_1 O161_1 Ca5 87.3(6) . 4_545 ?
Ca1 O161_1 Ca5 96.5(2) . 4_545 ?
C16_1 O162_1 Ca5 95.1(5) . 4_545 ?
C2_2 C1_2 C6_2 118.5(11) . . ?
C2_2 C1_2 C10_2 124.0(10) . . ?
C6_2 C1_2 C10_2 117.5(9) . . ?
C3_2 C2_2 F2_2 119.8(10) . . ?
C3_2 C2_2 C1_2 124.9(10) . . ?
F2_2 C2_2 C1_2 114.4(10) . . ?
C2_2 C3_2 C4_2 114.0(10) . . ?
C2_2 C3_2 C20_2 120.7(10) . . ?
C4_2 C3_2 C20_2 125.3(10) . . ?
C5_2 C4_2 F4_2 116.0(11) . . ?
C5_2 C4_2 C3_2 127.0(10) . . ?
F4_2 C4_2 C3_2 116.8(11) . . ?
C4_2 C5_2 C6_2 116.4(9) . . ?
C4_2 C5_2 C30_2 124.3(10) . . ?
C6_2 C5_2 C30_2 119.3(8) . . ?
F6_2 C6_2 C1_2 122.9(10) . . ?
F6_2 C6_2 C5_2 118.2(9) . . ?
C1_2 C6_2 C5_2 118.9(9) . . ?
C15_2 C10_2 C11_2 119.3(12) . . ?
C15_2 C10_2 C1_2 123.3(11) . . ?
C11_2 C10_2 C1_2 117.3(12) . . ?
C12_2 C11_2 C10_2 117.2(13) . . ?
C13_2 C12_2 C11_2 124.6(13) . . ?
C12_2 C13_2 C14_2 117.6(12) . . ?
C12_2 C13_2 C16_2 120.2(12) . . ?
C14_2 C13_2 C16_2 122.1(14) . . ?
C13_2 C14_2 C15_2 121.7(15) . . ?
C10_2 C15_2 C14_2 119.3(13) . . ?
O161_2 C16_2 O162_2 125.7(12) . . ?
O161_2 C16_2 C13_2 118.3(13) . . ?
O162_2 C16_2 C13_2 115.7(11) . . ?
C25_2 C20_2 C21_2 118.8(11) . . ?
C25_2 C20_2 C3_2 120.5(11) . . ?
C21_2 C20_2 C3_2 120.6(10) . . ?
C22_2 C21_2 C20_2 120.8(12) . . ?
C21_2 C22_2 C23_2 116.3(14) . . ?
C24_2 C23_2 C26_2 125.4(18) . . ?
C24_2 C23_2 C22_2 116.9(16) . . ?
C26_2 C23_2 C22_2 114.8(16) . . ?
C23_2 C24_2 C25_2 126.5(15) . . ?
C24_2 C25_2 C20_2 116.4(12) . . ?
O261_2 C26_2 O262_2 123(3) . . ?
O261_2 C26_2 C23_2 126(3) . . ?
O262_2 C26_2 C23_2 108(2) . . ?
O261_2 C26_2 Ca4 40.6(17) . 1_554 ?
O262_2 C26_2 Ca4 86.5(16) . 1_554 ?
C23_2 C26_2 Ca4 165.7(16) . 1_554 ?
C31_2 C30_2 C35_2 120.0(10) . . ?
C31_2 C30_2 C5_2 122.7(9) . . ?
C35_2 C30_2 C5_2 117.2(10) . . ?
C30_2 C31_2 C32_2 121.1(9) . . ?
C33_2 C32_2 C31_2 119.1(10) . . ?
C32_2 C33_2 C36_2 118.0(12) . . ?
C32_2 C33_2 C34_2 121.3(13) . . ?
C36_2 C33_2 C34_2 120.4(14) . . ?
C35_2 C34_2 C33_2 117.8(15) . . ?
C34_2 C35_2 C30_2 120.1(13) . . ?
O362_2 C36_2 O361_2 118.6(12) . . ?
O362_2 C36_2 C33_2 123.4(12) . . ?
O361_2 C36_2 C33_2 117.9(12) . . ?
O362_2 C36_2 Ca2 63.1(8) . 1_565 ?
O361_2 C36_2 Ca2 56.8(7) . 1_565 ?
C33_2 C36_2 Ca2 169.5(8) . 1_565 ?
C16_2 O161_2 Ca1 143.3(9) . 2_564 ?
C16_2 O162_2 Ca2 130.1(8) . . ?
C26_2 O261_2 Ca4 124(2) . 1_554 ?
C26_2 O262_2 Ca5 138.3(15) . 4_544 ?
C36_2 O361_2 Ca3 143.2(7) . 4_554 ?
C36_2 O361_2 Ca2 97.3(8) . 1_565 ?
Ca3 O361_2 Ca2 99.7(4) 4_554 1_565 ?
C36_2 O362_2 Ca1 165.3(9) . 2_574 ?
C36_2 O362_2 Ca2 92.2(9) . 1_565 ?
Ca1 O362_2 Ca2 99.0(5) 2_574 1_565 ?
C2_3 C1_3 C6_3 124(3) . . ?
C2_3 C1_3 C10_3 110(2) . . ?
C6_3 C1_3 C10_3 125(3) . . ?
F2_3 C2_3 C3_3 126(3) . . ?
F2_3 C2_3 C1_3 117(3) . . ?
C3_3 C2_3 C1_3 117(2) . . ?
C2_3 C3_3 C4_3 121(3) . . ?
C2_3 C3_3 C20_3 115(2) . . ?
C4_3 C3_3 C20_3 123(3) . . ?
C3_3 C4_3 C5_3 118(3) . . ?
C3_3 C4_3 F4_3 115(3) . . ?
C5_3 C4_3 F4_3 126(3) . . ?
C6_3 C5_3 C4_3 123(3) . . ?
C6_3 C5_3 C30_3 113(2) . . ?
C4_3 C5_3 C30_3 124(3) . . ?
F6_3 C6_3 C5_3 128(3) . . ?
F6_3 C6_3 C1_3 117(3) . . ?
C5_3 C6_3 C1_3 115(3) . . ?
C11_3 C10_3 C15_3 110(2) . . ?
C11_3 C10_3 C1_3 133(2) . . ?
C15_3 C10_3 C1_3 116(2) . . ?
C10_3 C11_3 C12_3 130(3) . . ?
C13_3 C12_3 C11_3 119(3) . . ?
C12_3 C13_3 C14_3 114(2) . . ?
C12_3 C13_3 C16_3 110(3) . . ?
C14_3 C13_3 C16_3 135(3) . . ?
C15_3 C14_3 C13_3 123(2) . . ?
C10_3 C15_3 C14_3 122(2) . . ?
O162_3 C16_3 O161_3 119(4) . . ?
O162_3 C16_3 C13_3 103(3) . . ?
O161_3 C16_3 C13_3 138(4) . . ?
O162_3 C16_3 Ca2 50(2) . . ?
O161_3 C16_3 Ca2 69(2) . . ?
C13_3 C16_3 Ca2 153(3) . . ?
C21_3 C20_3 C3_3 122(3) . . ?
C21_3 C20_3 C25_3 113(3) . . ?
C3_3 C20_3 C25_3 125(3) . . ?
C20_3 C21_3 C22_3 121(3) . . ?
C21_3 C22_3 C23_3 128(4) . . ?
C26_3 C23_3 C22_3 119(5) . . ?
C26_3 C23_3 C24_3 114(3) . . ?
C22_3 C23_3 C24_3 99(3) . . ?
C25_3 C24_3 C23_3 116(3) . . ?
C24_3 C25_3 C20_3 127(3) . . ?
O262_3 C26_3 C23_3 141(5) . . ?
O262_3 C26_3 O261_3 100(5) . . ?
C23_3 C26_3 O261_3 118(5) . . ?
C35_3 C30_3 C31_3 122(2) . . ?
C35_3 C30_3 C5_3 121(2) . . ?
C31_3 C30_3 C5_3 117(2) . . ?
C30_3 C31_3 C32_3 113(2) . . ?
C33_3 C32_3 C31_3 125(2) . . ?
C34_3 C33_3 C32_3 116(3) . . ?
C34_3 C33_3 C36_3 121(3) . . ?
C32_3 C33_3 C36_3 123(2) . . ?
C33_3 C34_3 C35_3 126(3) . . ?
C30_3 C35_3 C34_3 118(3) . . ?
O361_3 C36_3 O362_3 121(2) . . ?
O361_3 C36_3 C33_3 121(2) . . ?
O362_3 C36_3 C33_3 118(2) . . ?
C16_3 O161_3 Ca2 86(2) . . ?
Ca2 O161_3 Ca1 94.8(5) . 2_564 ?
C16_3 O162_3 Ca2 106(3) . . ?
Ca5 O262_3 Ca4 91.2(9) 4_544 1_554 ?
Ca3 O361_3 Ca2 107.2(10) 4_554 1_565 ?
Ca1 O362_3 Ca2 97.2(7) 2_574 1_565 ?
O162_4 C16_4 O161_4 120.4(6) . . ?
O162_4 C16_4 C13_4 119.7(6) . . ?
O161_4 C16_4 C13_4 119.7(5) . . ?
O162_4 C16_4 Ca3 59.8(3) . 4_544 ?
O161_4 C16_4 Ca3 60.9(3) . 4_544 ?
C13_4 C16_4 Ca3 170.1(5) . 4_544 ?
C22_4 C20_4 C21_4 117.9(7) . . ?
C22_4 C20_4 C3_4 119.9(6) . . ?
C21_4 C20_4 C3_4 122.2(6) . . ?
C25_4 C21_4 C20_4 121.6(7) . . ?
C24_4 C22_4 C20_4 120.1(7) . . ?
C24_4 C23_4 C25_4 117.8(7) . . ?
C24_4 C23_4 C26_4 121.1(6) . . ?
C25_4 C23_4 C26_4 121.1(6) . . ?
C22_4 C24_4 C23_4 121.6(7) . . ?
C21_4 C25_4 C23_4 120.9(7) . . ?
O262_4 C26_4 O261_4 126.8(7) . . ?
O262_4 C26_4 C23_4 117.4(6) . . ?
O261_4 C26_4 C23_4 115.8(6) . . ?
C31_4 C30_4 C35_4 117.4(7) . . ?
C31_4 C30_4 C5_4 120.4(7) . . ?
C35_4 C30_4 C5_4 122.2(6) . . ?
C32_4 C31_4 C30_4 120.7(8) . . ?
C31_4 C32_4 C33_4 122.8(8) . . ?
C32_4 C33_4 C34_4 117.0(6) . . ?
C32_4 C33_4 C36_4 122.0(6) . . ?
C34_4 C33_4 C36_4 120.8(6) . . ?
C35_4 C34_4 C33_4 119.3(7) . . ?
C34_4 C35_4 C30_4 122.6(7) . . ?
O362_4 C36_4 O361_4 121.7(6) . . ?
O362_4 C36_4 C33_4 119.4(6) . . ?
O361_4 C36_4 C33_4 118.9(6) . . ?
O362_4 C36_4 Ca4 60.5(3) . 4_554 ?
O361_4 C36_4 Ca4 61.5(3) . 4_554 ?
C33_4 C36_4 Ca4 172.4(4) . 4_554 ?
C6_4 C1_4 C2_4 116.0(6) . . ?
C6_4 C1_4 C10_4 122.3(6) . . ?
C2_4 C1_4 C10_4 121.6(6) . . ?
F2_4 C2_4 C1_4 118.6(5) . . ?
F2_4 C2_4 C3_4 117.7(6) . . ?
C1_4 C2_4 C3_4 123.7(6) . . ?
C26_4 O261_4 Ca4 137.7(4) . . ?
C4_4 C3_4 C2_4 115.6(6) . . ?
C4_4 C3_4 C20_4 122.8(6) . . ?
C2_4 C3_4 C20_4 121.6(6) . . ?
C26_4 O262_4 Ca3 134.5(4) . . ?
C3_4 C4_4 F6_4 119.0(6) . . ?
C3_4 C4_4 C5_4 125.0(6) . . ?
F6_4 C4_4 C5_4 115.9(5) . . ?
C36_4 O361_4 Ca3 159.5(5) . 4_554 ?
C36_4 O361_4 Ca4 92.7(4) . 4_554 ?
Ca3 O361_4 Ca4 103.86(18) 4_554 4_554 ?
C6_4 C5_4 C4_4 114.4(6) . . ?
C6_4 C5_4 C30_4 123.0(6) . . ?
C4_4 C5_4 C30_4 122.5(5) . . ?
C36_4 O362_4 Ca5 160.1(5) . . ?
C36_4 O362_4 Ca4 94.2(4) . 4_554 ?
Ca5 O362_4 Ca4 100.43(16) . 4_554 ?
F4_4 C6_4 C5_4 116.9(6) . . ?
F4_4 C6_4 C1_4 117.8(5) . . ?
C5_4 C6_4 C1_4 125.3(6) . . ?
C11_4 C10_4 C15_4 117.3(6) . . ?
C11_4 C10_4 C1_4 120.6(6) . . ?
C15_4 C10_4 C1_4 122.0(7) . . ?
C10_4 C11_4 C12_4 120.7(7) . . ?
C11_4 C12_4 C13_4 120.6(7) . . ?
C14_4 C13_4 C12_4 117.6(6) . . ?
C14_4 C13_4 C16_4 121.4(6) . . ?
C12_4 C13_4 C16_4 121.1(6) . . ?
C13_4 C14_4 C15_4 121.7(7) . . ?
C14_4 C15_4 C10_4 121.9(8) . . ?
C16_4 O161_4 Ca4 163.7(4) . 4_544 ?
C16_4 O161_4 Ca3 93.2(3) . 4_544 ?
Ca4 O161_4 Ca3 102.64(15) 4_544 4_544 ?
C16_4 O162_4 Ca2 160.8(5) . . ?
C16_4 O162_4 Ca3 95.3(4) . 4_544 ?
Ca2 O162_4 Ca3 102.75(16) . 4_544 ?
O11_5 C1_5 O12_5 117.4(10) . . ?
O11_5 C1_5 C2_5 125.0(9) . . ?
O12_5 C1_5 C2_5 117.6(9) . . ?
O11_5 C1_5 Ca1 53.8(5) . 4_554 ?
O12_5 C1_5 Ca1 63.6(6) . 4_554 ?
C2_5 C1_5 Ca1 178.4(7) . 4_554 ?
C1_5 O11_5 Ca2 150.8(7) . 3_565 ?
C1_5 O11_5 Ca1 103.3(6) . 4_554 ?
Ca2 O11_5 Ca1 102.21(19) 3_565 4_554 ?
C1_5 O12_5 Ca5 163.7(9) . . ?
C1_5 O12_5 Ca1 92.4(6) . 4_554 ?
Ca5 O12_5 Ca1 94.9(3) . 4_554 ?
C4_6 O1_6 C1_6 111.9(9) . . ?
C4_6 O1_6 Ca2 128.2(8) . . ?
C1_6 O1_6 Ca2 119.7(7) . . ?
O1_6 C1_6 C2_6 102.1(9) . . ?
C1_6 C2_6 C3_6 104.6(9) . . ?
C2_6 C3_6 C4_6 103.6(9) . . ?
O1_6 C4_6 C3_6 104.2(9) . . ?
C1_7 O1_7 C4_7 111.4(8) . . ?
C1_7 O1_7 Ca4 123.2(7) . . ?
C4_7 O1_7 Ca4 124.1(7) . . ?
O1_7 C1_7 C2_7 103.8(9) . . ?
C1_7 C2_7 C3_7 103.8(9) . . ?
C4_7 C3_7 C2_7 102.1(9) . . ?
O1_7 C4_7 C3_7 105.8(9) . . ?
C1_8 O1_8 C4_8 112.2(11) . . ?
C1_8 O1_8 Ca4 122.2(11) . . ?
C4_8 O1_8 Ca4 124.7(11) . . ?
O1_8 C1_8 C2_8 105.0(12) . . ?
C1_8 C2_8 C3_8 105.4(11) . . ?
C4_8 C3_8 C2_8 105.8(11) . . ?
O1_8 C4_8 C3_8 104.7(11) . . ?
C4_9 O1_9 C1_9 111.3(7) . . ?
C4_9 O1_9 Ca3 126.2(6) . . ?
C1_9 O1_9 Ca3 122.2(6) . . ?
O1_9 C1_9 C2_9 105.8(8) . . ?
C3_9 C2_9 C1_9 108.1(8) . . ?
C2_9 C3_9 C4_9 108.0(8) . . ?
O1_9 C4_9 C3_9 105.6(8) . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.063



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

data_k408_a_sq_sq_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2383900'
loop_
_audit_author_name
_audit_author_address
'Sean S. Sebastian'
;Department of Chemistry, University of Cologne
Germany
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            NMP@UoC-9
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C111.835 H90.23666 Ca5 F9 N5.76666 O25.76666'
_chemical_formula_weight         2298.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0009 0.0008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0043 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0073 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.1357 0.1560 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   32.033(6)
_cell_length_b                   49.659(10)
_cell_length_c                   28.956(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     46062(16)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19721
_cell_measurement_theta_min      1.5310
_cell_measurement_theta_max      18.7000

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_F_000             14265
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_min  0.64138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.500
_diffrn_radiation_type           synchrotron
_diffrn_source                   'U29 PETRA III undulator'
_diffrn_measurement_device_type  
'Kappa-diffractometer, P24 Beamline, DESY Hamburg (Germany)'
_diffrn_measurement_method       'φ scans'
_diffrn_reflns_number            165206
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         18.449
_diffrn_reflns_theta_full        17.458
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_point_group_measured_fraction_full 0.741
_reflns_number_total             71589
_reflns_number_gt                32322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.438
_reflns_Friedel_fraction_max     0.455
_reflns_Friedel_fraction_full    0.473

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1902P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dualspace
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         71589
_refine_ls_number_parameters     4678
_refine_ls_number_restraints     1507
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.3181
_refine_ls_wR_factor_gt          0.2570
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.50643(7) 0.38955(4) 0.19086(8) 0.0535(5) Uani 1 1 d . . . . .
Ca2 Ca 0.59533(6) 0.61276(4) 0.75417(8) 0.0481(5) Uani 1 1 d . . . . .
Ca3 Ca 0.68699(6) 0.57224(3) 0.72000(7) 0.0372(4) Uani 1 1 d . . . . .
Ca4 Ca 0.80098(6) 0.59387(3) 0.71954(7) 0.0365(4) Uani 1 1 d . . . . .
Ca5 Ca 0.60739(6) 1.05412(3) 0.25382(7) 0.0407(4) Uani 1 1 d . . . . .
Ca6 Ca 0.49111(7) 0.94382(4) 0.68702(8) 0.0477(5) Uani 1 1 d . . . . .
Ca7 Ca 0.59486(7) 0.95072(4) 0.75279(8) 0.0502(5) Uani 1 1 d . . . . .
Ca8 Ca 0.68717(6) 0.90569(3) 0.72646(6) 0.0353(4) Uani 1 1 d . . . . .
Ca9 Ca 0.80063(6) 0.92763(3) 0.72614(7) 0.0362(4) Uani 1 1 d . . . . .
Ca10 Ca 0.39157(6) 0.61499(4) -0.24416(8) 0.0459(5) Uani 1 1 d . . . . .
Ca11 Ca 0.48356(6) 0.72255(3) 0.18689(8) 0.0433(5) Uani 1 1 d . . . . .
Ca12 Ca 0.61537(6) 0.28004(3) -0.24562(7) 0.0394(4) Uani 1 1 d . . . . .
Ca13 Ca 0.79383(5) 0.73911(3) 1.22278(6) 0.0351(4) Uani 1 1 d . . . . .
Ca14 Ca 0.67956(6) 0.76066(3) 1.22392(7) 0.0369(4) Uani 1 1 d . . . . .
Ca15 Ca 0.58785(7) 0.71561(4) 0.25111(8) 0.0536(5) Uani 1 1 d . . . . .
C1_1 C 0.6136(4) 1.13960(19) 0.5781(4) 0.057(3) Uani 1 1 d . . . . .
C6_1 C 0.6059(4) 1.11569(19) 0.6002(4) 0.057(3) Uani 1 1 d . . . . .
C5_1 C 0.6062(4) 1.0904(2) 0.5783(4) 0.070(4) Uani 1 1 d . . . . .
C4_1 C 0.6132(4) 1.0912(2) 0.5311(4) 0.064(3) Uani 1 1 d . . . . .
C3_1 C 0.6232(4) 1.1143(2) 0.5064(4) 0.067(3) Uani 1 1 d . . . . .
C2_1 C 0.6228(4) 1.1377(2) 0.5318(4) 0.062(3) Uani 1 1 d . . . . .
F2_1 F 0.6278(2) 1.16071(10) 0.5080(2) 0.0577(15) Uani 1 1 d . . . . .
F4_1 F 0.5991(2) 1.11534(11) 0.6465(2) 0.0710(19) Uani 1 1 d . . . . .
F6_1 F 0.6164(2) 1.06674(12) 0.5090(2) 0.078(2) Uani 1 1 d . . . . .
C10_1 C 0.6111(3) 1.16550(17) 0.6036(3) 0.044(2) Uani 1 1 d . . . . .
C11_1 C 0.6434(3) 1.18468(17) 0.6000(4) 0.048(2) Uani 1 1 d . . . . .
H11_1 H 0.666699 1.181388 0.580584 0.058 Uiso 1 1 calc R U . . .
C12_1 C 0.6407(3) 1.20891(16) 0.6257(3) 0.044(2) Uani 1 1 d . . . . .
H12_1 H 0.662609 1.221754 0.624149 0.053 Uiso 1 1 calc R U . . .
C13_1 C 0.6062(3) 1.21382(15) 0.6529(3) 0.039(2) Uani 1 1 d . . . . .
C14_1 C 0.5749(3) 1.19505(18) 0.6552(4) 0.051(2) Uani 1 1 d . . . . .
H14_1 H 0.550866 1.198502 0.673500 0.061 Uiso 1 1 calc R U . . .
C15_1 C 0.5780(3) 1.17155(19) 0.6314(4) 0.053(3) Uani 1 1 d . . . . .
H15_1 H 0.556140 1.158725 0.634356 0.064 Uiso 1 1 calc R U . . .
C16_1 C 0.6050(3) 1.23875(16) 0.6811(3) 0.038(2) Uani 1 1 d . . . . .
O161_1 O 0.63959(18) 1.25133(11) 0.6894(2) 0.0383(14) Uani 1 1 d . . . . .
O162_1 O 0.5714(2) 1.24693(12) 0.6986(3) 0.0508(17) Uani 1 1 d . . . . .
C20_1 C 0.6295(4) 1.1127(2) 0.4555(4) 0.069(3) Uani 1 1 d . . . . .
C21_1 C 0.6678(4) 1.12368(18) 0.4363(4) 0.058(3) Uani 1 1 d . . . . .
H21_1 H 0.687387 1.132896 0.455181 0.069 Uiso 1 1 calc R U . . .
C22_1 C 0.6746(4) 1.1204(2) 0.3916(4) 0.057(3) Uani 1 1 d . . . . .
H22_1 H 0.699059 1.127895 0.378298 0.069 Uiso 1 1 calc R U . . .
C23_1 C 0.6460(3) 1.10587(17) 0.3624(3) 0.046(2) Uani 1 1 d . . . . .
C24_1 C 0.6105(4) 1.0960(2) 0.3809(4) 0.064(3) Uani 1 1 d . . . . .
H24_1 H 0.590854 1.087058 0.361632 0.077 Uiso 1 1 calc R U . . .
C25_1 C 0.6025(4) 1.0986(2) 0.4269(4) 0.064(3) Uani 1 1 d . . . . .
H25_1 H 0.578084 1.090574 0.439624 0.077 Uiso 1 1 calc R U . . .
C26_1 C 0.6572(4) 1.10067(18) 0.3125(4) 0.051(3) Uani 1 1 d . . . . .
O262_1 O 0.6945(2) 1.10105(13) 0.3010(2) 0.0496(16) Uani 1 1 d . . . . .
O261_1 O 0.6277(2) 1.09518(13) 0.2852(3) 0.0588(19) Uani 1 1 d . . . . .
C30_1 C 0.5950(4) 1.0648(2) 0.6038(4) 0.062(3) Uani 1 1 d . . . . .
C31_1 C 0.6199(4) 1.0561(2) 0.6398(4) 0.067(3) Uani 1 1 d . . . . .
H31_1 H 0.643230 1.066420 0.649708 0.081 Uiso 1 1 calc R U . . .
C32_1 C 0.6094(4) 1.0312(2) 0.6616(5) 0.075(4) Uani 1 1 d . . . . .
H32_1 H 0.625720 1.023916 0.685990 0.090 Uiso 1 1 calc R U . . .
C33_1 C 0.5712(5) 1.0172(2) 0.6438(5) 0.077(4) Uani 1 1 d . . . . .
C34_1 C 0.5493(5) 1.0271(2) 0.6077(5) 0.086(4) Uani 1 1 d . . . . .
H34_1 H 0.525414 1.017941 0.596311 0.103 Uiso 1 1 calc R U . . .
C35_1 C 0.5624(4) 1.0501(2) 0.5885(5) 0.078(4) Uani 1 1 d . . . . .
H35_1 H 0.547655 1.056581 0.562309 0.093 Uiso 1 1 calc R U . . .
C36_1 C 0.5618(6) 0.9912(3) 0.6709(6) 0.088(5) Uani 1 1 d . . . . .
O361_1 O 0.5260(3) 0.98045(17) 0.6580(4) 0.090(3) Uani 1 1 d . . . . .
O362_1 O 0.5864(3) 0.98355(17) 0.6989(4) 0.084(3) Uani 1 1 d . . . . .
C1_2 C 0.7456(3) 0.91745(16) 0.4283(3) 0.0373(19) Uani 1 1 d . . . . .
C6_2 C 0.7481(3) 0.89412(15) 0.4033(3) 0.038(2) Uani 1 1 d . . . . .
C5_2 C 0.7501(3) 0.89213(16) 0.3553(3) 0.043(2) Uani 1 1 d . . . . .
C4_2 C 0.7456(3) 0.91649(14) 0.3317(3) 0.0320(17) Uani 1 1 d . . . . .
C3_2 C 0.7413(3) 0.94132(16) 0.3539(3) 0.0342(19) Uani 1 1 d . . . . .
C2_2 C 0.7428(3) 0.93990(16) 0.4028(3) 0.0354(19) Uani 1 1 d . . . . .
F2_2 F 0.73836(17) 0.96433(9) 0.42554(18) 0.0445(13) Uani 1 1 d . . . . .
F4_2 F 0.75150(19) 0.87010(9) 0.42708(19) 0.0508(14) Uani 1 1 d . . . . .
F6_2 F 0.74585(16) 0.91646(9) 0.28561(17) 0.0413(11) Uani 1 1 d . . . . .
C10_2 C 0.7434(3) 0.91660(16) 0.4808(3) 0.041(2) Uani 1 1 d . . . . .
C11_2 C 0.7707(4) 0.93264(18) 0.5048(4) 0.053(3) Uani 1 1 d . . . . .
H11_2 H 0.789822 0.943559 0.488189 0.064 Uiso 1 1 calc R U . . .
C12_2 C 0.7711(3) 0.93337(18) 0.5529(3) 0.048(2) Uani 1 1 d . . . . .
H12_2 H 0.789741 0.944935 0.568874 0.058 Uiso 1 1 calc R U . . .
C13_2 C 0.7434(3) 0.91670(16) 0.5773(3) 0.039(2) Uani 1 1 d . . . . .
C14_2 C 0.7146(3) 0.90159(19) 0.5534(4) 0.053(3) Uani 1 1 d . . . . .
H14_2 H 0.693547 0.891819 0.569275 0.063 Uiso 1 1 calc R U . . .
C15_2 C 0.7172(3) 0.90096(19) 0.5056(4) 0.054(3) Uani 1 1 d . . . . .
H15_2 H 0.699528 0.888838 0.489461 0.064 Uiso 1 1 calc R U . . .
C16_2 C 0.7434(3) 0.91625(16) 0.6302(3) 0.040(2) Uani 1 1 d . . . . .
O161_2 O 0.7763(2) 0.92443(12) 0.6504(2) 0.0438(15) Uani 1 1 d . . . . .
O162_2 O 0.7116(2) 0.90814(11) 0.6499(2) 0.0410(14) Uani 1 1 d . . . . .
C20_2 C 0.7359(3) 0.96689(15) 0.3280(3) 0.0356(19) Uani 1 1 d . . . . .
C21_2 C 0.7657(3) 0.98755(16) 0.3280(3) 0.041(2) Uani 1 1 d . . . . .
H21_2 H 0.789970 0.985612 0.346601 0.049 Uiso 1 1 calc R U . . .
C22_2 C 0.7610(3) 1.01039(15) 0.3022(3) 0.037(2) Uani 1 1 d . . . . .
H22_2 H 0.782533 1.023548 0.301262 0.044 Uiso 1 1 calc R U . . .
C23_2 C 0.7234(3) 1.01416(15) 0.2768(3) 0.036(2) Uani 1 1 d . . . . .
C24_2 C 0.6918(3) 0.99390(16) 0.2777(4) 0.046(2) Uani 1 1 d . . . . .
H24_2 H 0.666079 0.996757 0.262122 0.056 Uiso 1 1 calc R U . . .
C25_2 C 0.6988(3) 0.97022(16) 0.3011(3) 0.039(2) Uani 1 1 d . . . . .
H25_2 H 0.678977 0.956040 0.299399 0.046 Uiso 1 1 calc R U . . .
C26_2 C 0.7164(3) 1.03971(16) 0.2514(3) 0.040(2) Uani 1 1 d . . . . .
O262_2 O 0.7466(2) 1.05496(12) 0.2398(2) 0.0483(16) Uani 1 1 d . . . . .
O261_2 O 0.67896(19) 1.04665(11) 0.2407(2) 0.0416(15) Uani 1 1 d . . . . .
C30_2 C 0.7541(3) 0.86635(15) 0.3290(3) 0.0335(19) Uani 1 1 d . . . . .
C31_2 C 0.7907(3) 0.86304(16) 0.3025(3) 0.047(2) Uani 1 1 d . . . . .
H31_2 H 0.810810 0.877088 0.300796 0.057 Uiso 1 1 calc R U . . .
C32_2 C 0.7971(3) 0.83880(16) 0.2787(3) 0.049(2) Uani 1 1 d . . . . .
H32_2 H 0.822094 0.836157 0.261601 0.058 Uiso 1 1 calc R U . . .
C33_2 C 0.7673(3) 0.81874(15) 0.2802(3) 0.0339(18) Uani 1 1 d . . . . .
C34_2 C 0.7305(3) 0.82219(16) 0.3058(3) 0.041(2) Uani 1 1 d . . . . .
H34_2 H 0.709615 0.808623 0.306057 0.050 Uiso 1 1 calc R U . . .
C35_2 C 0.7253(3) 0.84542(16) 0.3304(3) 0.043(2) Uani 1 1 d . . . . .
H35_2 H 0.701141 0.847346 0.349088 0.052 Uiso 1 1 calc R U . . .
C36_2 C 0.7758(3) 0.79329(15) 0.2552(4) 0.040(2) Uani 1 1 d . . . . .
O361_2 O 0.7452(2) 0.77740(11) 0.2459(2) 0.0454(15) Uani 1 1 d . . . . .
O362_2 O 0.8120(2) 0.78664(11) 0.2445(2) 0.0469(16) Uani 1 1 d . . . . .
C1_3 C 0.6096(4) 0.88967(19) 1.0199(4) 0.053(3) Uani 1 1 d . . . . .
C6_3 C 0.6045(3) 0.91161(19) 1.0477(4) 0.049(2) Uani 1 1 d . . . . .
C5_3 C 0.5957(4) 0.91069(19) 1.0949(4) 0.057(3) Uani 1 1 d . . . . .
C4_3 C 0.5887(3) 0.88498(18) 1.1124(4) 0.050(2) Uani 1 1 d . . . . .
C3_3 C 0.5914(3) 0.86088(18) 1.0869(3) 0.047(2) Uani 1 1 d . . . . .
C2_3 C 0.6016(3) 0.86492(15) 1.0400(3) 0.041(2) Uani 1 1 d . . . . .
F2_3 F 0.60559(19) 0.84255(10) 1.0136(2) 0.0554(15) Uani 1 1 d . . . . .
F4_3 F 0.6127(2) 0.93625(11) 1.0308(2) 0.0655(18) Uani 1 1 d . . . . .
F6_3 F 0.5786(2) 0.88236(11) 1.1570(2) 0.0625(17) Uani 1 1 d . . . . .
C10_3 C 0.6159(3) 0.8934(2) 0.9695(4) 0.056(3) Uani 1 1 d . . . . .
C11_3 C 0.6481(4) 0.8789(2) 0.9457(4) 0.058(3) Uani 1 1 d . . . . .
H11_3 H 0.664463 0.866154 0.962160 0.070 Uiso 1 1 calc R U . . .
C12_3 C 0.6557(4) 0.8831(2) 0.8998(4) 0.061(3) Uani 1 1 d . . . . .
H12_3 H 0.678035 0.874221 0.884528 0.074 Uiso 1 1 calc R U . . .
C13_3 C 0.6292(4) 0.9013(2) 0.8756(4) 0.066(3) Uani 1 1 d . . . . .
C14_3 C 0.5977(5) 0.9153(3) 0.8995(5) 0.087(4) Uani 1 1 d . . . . .
H14_3 H 0.579339 0.927039 0.883396 0.104 Uiso 1 1 calc R U . . .
C15_3 C 0.5938(4) 0.9118(2) 0.9454(5) 0.074(4) Uani 1 1 d . . . . .
H15_3 H 0.574481 0.922843 0.961639 0.089 Uiso 1 1 calc R U . . .
C16_3 C 0.6371(5) 0.9060(2) 0.8243(4) 0.067(3) Uani 1 1 d . . . . .
O161_3 O 0.6703(3) 0.89958(14) 0.8053(3) 0.070(2) Uani 1 1 d . . . . .
O162_3 O 0.6084(3) 0.9167(3) 0.8027(4) 0.115(4) Uani 1 1 d . . . . .
C20_3 C 0.5868(3) 0.83360(16) 1.1070(3) 0.041(2) Uani 1 1 d . . . . .
C21_3 C 0.6187(3) 0.81571(17) 1.1049(3) 0.044(2) Uani 1 1 d . . . . .
H21_3 H 0.643170 0.820099 1.088085 0.053 Uiso 1 1 calc R U . . .
C22_3 C 0.6159(3) 0.79085(16) 1.1274(3) 0.039(2) Uani 1 1 d . . . . .
H22_3 H 0.637993 0.778167 1.125322 0.047 Uiso 1 1 calc R U . . .
C23_3 C 0.5792(3) 0.78487(15) 1.1534(3) 0.039(2) Uani 1 1 d . . . . .
C24_3 C 0.5474(4) 0.80290(19) 1.1545(4) 0.064(3) Uani 1 1 d . . . . .
H24_3 H 0.522220 0.798710 1.170368 0.077 Uiso 1 1 calc R U . . .
C25_3 C 0.5519(3) 0.8280(2) 1.1320(4) 0.061(3) Uani 1 1 d . . . . .
H25_3 H 0.530413 0.841032 1.134395 0.073 Uiso 1 1 calc R U . . .
C26_3 C 0.5770(3) 0.75957(14) 1.1815(3) 0.0348(19) Uani 1 1 d . . . . .
O262_3 O 0.6110(2) 0.74944(12) 1.1951(2) 0.0495(17) Uani 1 1 d . . . . .
O261_3 O 0.5428(2) 0.74910(13) 1.1909(3) 0.063(2) Uani 1 1 d . . . . .
C30_3 C 0.5913(4) 0.9349(2) 1.1254(4) 0.062(3) Uani 1 1 d . . . . .
C31_3 C 0.6107(4) 0.9365(2) 1.1646(4) 0.068(3) Uani 1 1 d . . . . .
H31_3 H 0.626398 0.921462 1.175235 0.082 Uiso 1 1 calc R U . . .
C32_3 C 0.6089(4) 0.96081(19) 1.1925(5) 0.067(3) Uani 1 1 d . . . . .
H32_3 H 0.623820 0.961943 1.220789 0.081 Uiso 1 1 calc R U . . .
C33_3 C 0.5854(4) 0.9819(2) 1.1775(4) 0.058(3) Uani 1 1 d . . . . .
C34_3 C 0.5643(4) 0.9796(2) 1.1355(4) 0.064(3) Uani 1 1 d . . . . .
H34_3 H 0.548461 0.994459 1.124618 0.076 Uiso 1 1 calc R U . . .
C35_3 C 0.5657(4) 0.9564(2) 1.1092(4) 0.064(3) Uani 1 1 d . . . . .
H35_3 H 0.550268 0.954840 1.081301 0.077 Uiso 1 1 calc R U . . .
C36_3 C 0.5841(3) 1.00641(17) 1.2051(4) 0.050(2) Uani 1 1 d . . . . .
O361_3 O 0.5675(2) 1.02769(13) 1.1888(3) 0.0558(18) Uani 1 1 d . . . . .
O362_3 O 0.6001(2) 1.00644(12) 1.2439(3) 0.060(2) Uani 1 1 d . . . . .
C1_4 C 0.7355(3) 0.72491(16) 0.8509(3) 0.039(2) Uani 1 1 d . . . . .
C6_4 C 0.7421(3) 0.74899(14) 0.8295(3) 0.0360(19) Uani 1 1 d . . . . .
C5_4 C 0.7487(3) 0.77342(16) 0.8522(3) 0.045(2) Uani 1 1 d . . . . .
C4_4 C 0.7457(3) 0.77176(16) 0.9007(3) 0.046(2) Uani 1 1 d . . . . .
C3_4 C 0.7400(3) 0.74910(16) 0.9265(3) 0.040(2) Uani 1 1 d . . . . .
C2_4 C 0.7361(3) 0.72577(16) 0.8992(4) 0.043(2) Uani 1 1 d . . . . .
F2_4 F 0.73033(18) 0.70234(9) 0.92257(19) 0.0500(14) Uani 1 1 d . . . . .
F4_4 F 0.74291(17) 0.74986(9) 0.78285(19) 0.0438(12) Uani 1 1 d . . . . .
F6_4 F 0.7515(2) 0.79553(10) 0.9245(2) 0.0601(16) Uani 1 1 d . . . . .
C10_4 C 0.7287(3) 0.69969(17) 0.8245(3) 0.043(2) Uani 1 1 d . . . . .
C11_4 C 0.7570(3) 0.67856(17) 0.8245(3) 0.043(2) Uani 1 1 d . . . . .
H11_4 H 0.781799 0.680265 0.842265 0.052 Uiso 1 1 calc R U . . .
C12_4 C 0.7507(3) 0.65549(17) 0.8002(3) 0.044(2) Uani 1 1 d . . . . .
H12_4 H 0.771528 0.641865 0.799667 0.053 Uiso 1 1 calc R U . . .
C13_4 C 0.7129(3) 0.65200(15) 0.7758(3) 0.0344(19) Uani 1 1 d . . . . .
C14_4 C 0.6834(3) 0.67253(16) 0.7752(3) 0.039(2) Uani 1 1 d . . . . .
H14_4 H 0.657836 0.670223 0.759139 0.047 Uiso 1 1 calc R U . . .
C15_4 C 0.6917(3) 0.69653(16) 0.7985(3) 0.041(2) Uani 1 1 d . . . . .
H15_4 H 0.672229 0.710921 0.796893 0.049 Uiso 1 1 calc R U . . .
C16_4 C 0.7043(3) 0.62586(16) 0.7507(3) 0.043(2) Uani 1 1 d . . . . .
O161_4 O 0.7335(2) 0.61087(11) 0.7382(2) 0.0478(16) Uani 1 1 d . . . . .
O162_4 O 0.6675(2) 0.62010(12) 0.7427(2) 0.0499(17) Uani 1 1 d . . . . .
C20_4 C 0.7386(3) 0.74877(16) 0.9773(3) 0.042(2) Uani 1 1 d . . . . .
C21_4 C 0.7667(5) 0.7339(3) 1.0039(5) 0.085(4) Uani 1 1 d . . . . .
H21_4 H 0.788307 0.724203 0.988863 0.102 Uiso 1 1 calc R U . . .
C22_4 C 0.7638(4) 0.7330(3) 1.0524(5) 0.080(4) Uani 1 1 d . . . . .
H22_4 H 0.781187 0.721082 1.069520 0.096 Uiso 1 1 calc R U . . .
C23_4 C 0.7362(3) 0.74915(14) 1.0747(3) 0.0334(19) Uani 1 1 d . . . . .
C24_4 C 0.7102(5) 0.7641(3) 1.0500(5) 0.085(4) Uani 1 1 d . . . . .
H24_4 H 0.690009 0.774804 1.065560 0.102 Uiso 1 1 calc R U . . .
C25_4 C 0.7114(5) 0.7647(3) 1.0022(5) 0.099(5) Uani 1 1 d . . . . .
H25_4 H 0.693055 0.776414 0.986042 0.119 Uiso 1 1 calc R U . . .
C26_4 C 0.7349(3) 0.75006(16) 1.1271(3) 0.038(2) Uani 1 1 d . . . . .
O262_4 O 0.7689(2) 0.74272(12) 1.1473(2) 0.0482(16) Uani 1 1 d . . . . .
O261_4 O 0.7039(2) 0.75771(12) 1.1473(2) 0.0443(15) Uani 1 1 d . . . . .
C30_4 C 0.7549(3) 0.79989(16) 0.8270(3) 0.043(2) Uani 1 1 d . . . . .
C31_4 C 0.7926(4) 0.80250(18) 0.8018(4) 0.054(3) Uani 1 1 d . . . . .
H31_4 H 0.811756 0.787947 0.799661 0.065 Uiso 1 1 calc R U . . .
C32_4 C 0.8006(3) 0.82654(17) 0.7807(4) 0.050(2) Uani 1 1 d . . . . .
H32_4 H 0.826509 0.828870 0.765284 0.060 Uiso 1 1 calc R U . . .
C33_4 C 0.7731(3) 0.84716(16) 0.7810(3) 0.042(2) Uani 1 1 d . . . . .
C34_4 C 0.7354(3) 0.84462(16) 0.8062(3) 0.042(2) Uani 1 1 d . . . . .
H34_4 H 0.715813 0.858952 0.807088 0.051 Uiso 1 1 calc R U . . .
C35_4 C 0.7279(3) 0.82090(16) 0.8295(3) 0.043(2) Uani 1 1 d . . . . .
H35_4 H 0.703266 0.819220 0.847540 0.051 Uiso 1 1 calc R U . . .
C36_4 C 0.7820(3) 0.87362(16) 0.7579(3) 0.040(2) Uani 1 1 d . . . . .
O361_4 O 0.75285(19) 0.88995(11) 0.7489(2) 0.0448(15) Uani 1 1 d . . . . .
O362_4 O 0.8191(2) 0.87978(11) 0.7483(2) 0.0466(16) Uani 1 1 d . . . . .
C1_5 C 0.5888(4) 0.7567(2) 0.5923(4) 0.061(3) Uani 1 1 d . . . . .
C6_5 C 0.5852(4) 0.7830(2) 0.6108(4) 0.055(3) Uani 1 1 d . . . . .
C5_5 C 0.5902(3) 0.80622(18) 0.5855(4) 0.050(2) Uani 1 1 d . . . . .
C4_5 C 0.6013(3) 0.8025(2) 0.5378(4) 0.052(3) Uani 1 1 d . . . . .
C3_5 C 0.6043(4) 0.7770(2) 0.5182(4) 0.065(3) Uani 1 1 d . . . . .
C2_5 C 0.5980(4) 0.7561(2) 0.5448(5) 0.065(3) Uani 1 1 d . . . . .
F2_5 F 0.6055(2) 0.73050(13) 0.5297(3) 0.078(2) Uani 1 1 d . . . . .
F4_5 F 0.5753(2) 0.78565(11) 0.6552(2) 0.0662(17) Uani 1 1 d . . . . .
F6_5 F 0.6045(2) 0.82524(12) 0.5117(2) 0.0663(17) Uani 1 1 d . . . . .
C10_5 C 0.5831(3) 0.73227(19) 0.6216(4) 0.056(3) Uani 1 1 d . . . . .
C11_5 C 0.5561(4) 0.7114(2) 0.6053(5) 0.075(4) Uani 1 1 d . . . . .
H11_5 H 0.541042 0.712853 0.577132 0.091 Uiso 1 1 calc R U . . .
C12_5 C 0.5534(4) 0.6886(2) 0.6336(4) 0.071(4) Uani 1 1 d . . . . .
H12_5 H 0.536894 0.674031 0.622600 0.086 Uiso 1 1 calc R U . . .
C13_5 C 0.5710(4) 0.6854(2) 0.6728(6) 0.080(4) Uani 1 1 d . . . . .
C14_5 C 0.5970(4) 0.7055(2) 0.6904(6) 0.083(4) Uani 1 1 d . . . . .
H14_5 H 0.610274 0.703825 0.719585 0.099 Uiso 1 1 calc R U . . .
C15_5 C 0.6027(4) 0.7296(2) 0.6610(6) 0.088(5) Uani 1 1 d . . . . .
H15_5 H 0.620994 0.743499 0.671021 0.106 Uiso 1 1 calc R U . . .
C16_5 C 0.5687(6) 0.6588(3) 0.6966(6) 0.094(5) Uani 1 1 d . . . . .
O161_5 O 0.5461(6) 0.6422(2) 0.6861(5) 0.195(9) Uani 1 1 d . . . . .
O162_5 O 0.5879(3) 0.65870(18) 0.7364(6) 0.122(5) Uani 1 1 d . . . . .
C20_5 C 0.6107(4) 0.7739(2) 0.4689(5) 0.067(3) Uani 1 1 d . . . . .
C21_5 C 0.5885(5) 0.7550(3) 0.4444(6) 0.111(7) Uani 1 1 d . . . . .
H21_5 H 0.568672 0.744412 0.460703 0.134 Uiso 1 1 calc R U . . .
C22_5 C 0.5932(5) 0.7504(4) 0.3969(6) 0.107(6) Uani 1 1 d . . . . .
H22_5 H 0.577313 0.736782 0.381980 0.129 Uiso 1 1 calc R U . . .
C23_5 C 0.6224(4) 0.7663(3) 0.3711(5) 0.072(4) Uani 1 1 d . . . . .
C24_5 C 0.6494(4) 0.7852(2) 0.3951(4) 0.069(3) Uani 1 1 d . . . . .
H24_5 H 0.671045 0.794698 0.379573 0.083 Uiso 1 1 calc R U . . .
C25_5 C 0.6417(4) 0.7888(2) 0.4432(4) 0.058(3) Uani 1 1 d . . . . .
H25_5 H 0.657954 0.801807 0.459271 0.070 Uiso 1 1 calc R U . . .
C26_5 C 0.6304(5) 0.7609(3) 0.3219(5) 0.082(4) Uani 1 1 d . . . . .
O262_5 O 0.6008(3) 0.7490(3) 0.3019(4) 0.155(6) Uani 1 1 d . . . . .
O261_5 O 0.6626(3) 0.76742(14) 0.3034(3) 0.0591(19) Uani 1 1 d . . . . .
C30_5 C 0.5872(3) 0.83306(16) 0.6052(3) 0.041(2) Uani 1 1 d . . . . .
C31_5 C 0.5509(4) 0.8410(2) 0.6283(4) 0.065(3) Uani 1 1 d . . . . .
H31_5 H 0.526853 0.829808 0.628531 0.078 Uiso 1 1 calc R U . . .
C32_5 C 0.5506(4) 0.8661(2) 0.6511(4) 0.062(3) Uani 1 1 d . . . . .
H32_5 H 0.525543 0.871787 0.665597 0.074 Uiso 1 1 calc R U . . .
C33_5 C 0.5849(3) 0.88254(15) 0.6535(3) 0.0352(19) Uani 1 1 d . . . . .
C34_5 C 0.6215(3) 0.87477(17) 0.6299(3) 0.039(2) Uani 1 1 d . . . . .
H34_5 H 0.645409 0.886107 0.630553 0.046 Uiso 1 1 calc R U . . .
C35_5 C 0.6228(3) 0.85071(17) 0.6060(4) 0.047(2) Uani 1 1 d . . . . .
H35_5 H 0.647458 0.845787 0.589795 0.057 Uiso 1 1 calc R U . . .
C36_5 C 0.5866(3) 0.90680(16) 0.6836(3) 0.038(2) Uani 1 1 d . . . . .
O361_5 O 0.6191(2) 0.91605(13) 0.6969(2) 0.0505(17) Uani 1 1 d . . . . .
O362_5 O 0.5516(2) 0.91802(12) 0.6936(3) 0.061(2) Uani 1 1 d . . . . .
C1_6 C 0.7466(3) 0.58367(16) 0.4230(3) 0.0392(19) Uani 1 1 d . . . . .
C6_6 C 0.7370(3) 0.60616(16) 0.3968(3) 0.043(2) Uani 1 1 d . . . . .
C5_6 C 0.7374(3) 0.60777(15) 0.3484(3) 0.0356(19) Uani 1 1 d . . . . .
C4_6 C 0.7464(3) 0.58330(15) 0.3262(3) 0.0358(18) Uani 1 1 d . . . . .
C3_6 C 0.7564(3) 0.55960(17) 0.3492(3) 0.042(2) Uani 1 1 d . . . . .
C2_6 C 0.7551(3) 0.56077(18) 0.3975(3) 0.045(2) Uani 1 1 d . . . . .
F2_6 F 0.7639(2) 0.53785(10) 0.4206(2) 0.0583(16) Uani 1 1 d . . . . .
F4_6 F 0.72767(19) 0.62924(10) 0.4195(2) 0.0529(14) Uani 1 1 d . . . . .
F6_6 F 0.74729(16) 0.58319(9) 0.27956(17) 0.0403(11) Uani 1 1 d . . . . .
C10_6 C 0.7447(3) 0.58318(17) 0.4746(3) 0.043(2) Uani 1 1 d . . . . .
C11A_6 C 0.7062(7) 0.5851(4) 0.4978(7) 0.054(4) Uani 0.551(8) 1 d . . P A 1
H11A_6 H 0.681040 0.587236 0.480776 0.065 Uiso 0.551(8) 1 calc R U P A 1
C12A_6 C 0.7053(7) 0.5840(4) 0.5461(7) 0.059(4) Uani 0.551(8) 1 d . . P A 1
H12A_6 H 0.679380 0.583405 0.561926 0.071 Uiso 0.551(8) 1 calc R U P A 1
C14A_6 C 0.7808(7) 0.5831(3) 0.5471(6) 0.052(4) Uani 0.551(8) 1 d . . P A 1
H14A_6 H 0.806312 0.582753 0.563916 0.063 Uiso 0.551(8) 1 calc R U P A 1
C15A_6 C 0.7821(6) 0.5832(3) 0.4984(6) 0.047(3) Uani 0.551(8) 1 d . . P A 1
H15A_6 H 0.807967 0.583275 0.482364 0.057 Uiso 0.551(8) 1 calc R U P A 1
C11B_6 C 0.7183(8) 0.5674(5) 0.5007(8) 0.054(4) Uani 0.449(8) 1 d . . P A 2
H11B_6 H 0.700786 0.555539 0.483849 0.065 Uiso 0.449(8) 1 calc R U P A 2
C12B_6 C 0.7144(9) 0.5667(5) 0.5427(10) 0.059(4) Uani 0.449(8) 1 d . . P A 2
H12B_6 H 0.693660 0.555797 0.556712 0.071 Uiso 0.449(8) 1 calc R U P A 2
C14B_6 C 0.7674(8) 0.6012(5) 0.5479(8) 0.052(4) Uani 0.449(8) 1 d . . P A 2
H14B_6 H 0.782810 0.614312 0.564660 0.063 Uiso 0.449(8) 1 calc R U P A 2
C15B_6 C 0.7704(7) 0.6008(5) 0.5001(8) 0.047(3) Uani 0.449(8) 1 d . . P A 2
H15B_6 H 0.789659 0.612268 0.484672 0.057 Uiso 0.449(8) 1 calc R U P A 2
C13_6 C 0.7431(3) 0.58360(17) 0.5713(3) 0.046(2) Uani 1 1 d . . . . .
C16_6 C 0.7432(3) 0.58319(18) 0.6240(3) 0.044(2) Uani 1 1 d . . . . .
O161_6 O 0.7108(2) 0.57676(12) 0.6435(2) 0.0463(16) Uani 1 1 d . . . . .
O162_6 O 0.7770(2) 0.58962(14) 0.6436(2) 0.0537(18) Uani 1 1 d . . . . .
C20_6 C 0.7659(3) 0.53407(15) 0.3230(3) 0.042(2) Uani 1 1 d . . . . .
C21_6 C 0.7391(3) 0.51241(17) 0.3253(4) 0.051(3) Uani 1 1 d . . . . .
H21_6 H 0.714599 0.513852 0.343633 0.061 Uiso 1 1 calc R U . . .
C22_6 C 0.7467(3) 0.48890(17) 0.3022(3) 0.044(2) Uani 1 1 d . . . . .
H22_6 H 0.727215 0.474483 0.302911 0.053 Uiso 1 1 calc R U . . .
C23_6 C 0.7851(3) 0.48674(16) 0.2769(3) 0.042(2) Uani 1 1 d . . . . .
C24_6 C 0.8125(3) 0.50772(18) 0.2765(4) 0.052(3) Uani 1 1 d . . . . .
H24_6 H 0.838697 0.505640 0.261494 0.062 Uiso 1 1 calc R U . . .
C25_6 C 0.8031(3) 0.53182(17) 0.2974(4) 0.046(2) Uani 1 1 d . . . . .
H25_6 H 0.821513 0.546755 0.294588 0.055 Uiso 1 1 calc R U . . .
C26_6 C 0.7945(3) 0.46036(17) 0.2537(4) 0.046(2) Uani 1 1 d . . . . .
O262_6 O 0.76622(19) 0.44371(11) 0.2451(2) 0.0444(15) Uani 1 1 d . . . . .
O261_6 O 0.8313(2) 0.45475(11) 0.2456(3) 0.0522(18) Uani 1 1 d . . . . .
C30_6 C 0.7261(3) 0.63211(16) 0.3215(3) 0.045(2) Uani 1 1 d . . . . .
C31_6 C 0.6905(3) 0.63421(18) 0.2949(4) 0.049(3) Uani 1 1 d . . . . .
H31_6 H 0.672574 0.619090 0.291586 0.059 Uiso 1 1 calc R U . . .
C32_6 C 0.6807(3) 0.65818(17) 0.2730(4) 0.049(2) Uani 1 1 d . . . . .
H32_6 H 0.655015 0.659647 0.256846 0.059 Uiso 1 1 calc R U . . .
C33_6 C 0.7074(3) 0.68000(16) 0.2742(3) 0.041(2) Uani 1 1 d . . . . .
C34_6 C 0.7456(3) 0.67765(17) 0.2998(3) 0.045(2) Uani 1 1 d . . . . .
H34_6 H 0.765221 0.692006 0.300483 0.054 Uiso 1 1 calc R U . . .
C35_6 C 0.7532(3) 0.65378(17) 0.3235(3) 0.042(2) Uani 1 1 d . . . . .
H35_6 H 0.777819 0.652308 0.341667 0.050 Uiso 1 1 calc R U . . .
C36_6 C 0.6971(3) 0.70543(16) 0.2505(4) 0.046(2) Uani 1 1 d . . . . .
O361_6 O 0.72637(19) 0.72202(11) 0.2405(2) 0.0436(15) Uani 1 1 d . . . . .
O362_6 O 0.6603(2) 0.71159(12) 0.2430(3) 0.0567(19) Uani 1 1 d . . . . .
C1_7 C 0.6105(5) 0.5514(2) 0.0069(5) 0.080(4) Uani 1 1 d . . . . .
C6_7 C 0.6074(4) 0.5267(2) 0.0319(4) 0.068(3) Uani 1 1 d . . . . .
C5_7 C 0.5994(4) 0.5246(2) 0.0798(4) 0.072(4) Uani 1 1 d . . . . .
C4_7 C 0.5942(4) 0.5493(2) 0.1027(4) 0.064(3) Uani 1 1 d . . . . .
C3_7 C 0.5920(5) 0.5747(2) 0.0809(5) 0.078(4) Uani 1 1 d . . . . .
C2_7 C 0.6011(5) 0.5740(3) 0.0332(5) 0.085(4) Uani 1 1 d . . . . .
F2_7 F 0.6035(3) 0.59855(15) 0.0110(3) 0.110(3) Uani 1 1 d . . . . .
F4_7 F 0.6152(2) 0.50410(12) 0.0092(2) 0.0728(19) Uani 1 1 d . . . . .
F6_7 F 0.5855(3) 0.54818(13) 0.1479(3) 0.084(2) Uani 1 1 d . . . . .
C10_7 C 0.6172(4) 0.5532(2) -0.0425(5) 0.073(4) Uani 1 1 d . . . . .
C11_7 C 0.5893(6) 0.5688(3) -0.0711(7) 0.106(5) Uani 1 1 d . . . . .
C12_7 C 0.5975(5) 0.5713(3) -0.1194(5) 0.087(4) Uani 1 1 d . . . . .
C13_7 C 0.6332(4) 0.5597(2) -0.1369(4) 0.062(3) Uani 1 1 d . . . . .
C14_7 C 0.6606(4) 0.5442(2) -0.1109(4) 0.059(3) Uani 1 1 d . . . . .
H14_7 H 0.684243 0.535849 -0.124545 0.071 Uiso 1 1 calc R U . . .
C15_7 C 0.6519(4) 0.5413(2) -0.0638(4) 0.065(3) Uani 1 1 d . . . . .
H15_7 H 0.670371 0.530827 -0.045381 0.078 Uiso 1 1 calc R U . . .
C16_7 C 0.6439(4) 0.5655(2) -0.1861(5) 0.067(3) Uani 1 1 d . . . . .
O161_7 O 0.6149(3) 0.57106(17) -0.2139(4) 0.095(3) Uani 1 1 d . . . . .
O162_7 O 0.6798(3) 0.56414(15) -0.1996(3) 0.062(2) Uani 1 1 d . . . . .
C20_7 C 0.5849(4) 0.5995(2) 0.1049(5) 0.074(4) Uani 1 1 d . . . . .
C21_7 C 0.5530(5) 0.6159(3) 0.0860(5) 0.085(4) Uani 1 1 d . . . . .
H21_7 H 0.539326 0.611013 0.058065 0.102 Uiso 1 1 calc R U . . .
C22_7 C 0.5426(5) 0.6385(3) 0.1087(6) 0.093(5) Uani 1 1 d . . . . .
H22_7 H 0.519419 0.648490 0.097434 0.111 Uiso 1 1 calc R U . . .
C23_7 C 0.5616(4) 0.6477(2) 0.1448(5) 0.069(3) Uani 1 1 d . . . . .
C24_7 C 0.5972(5) 0.6330(3) 0.1629(6) 0.099(5) Uani 1 1 d . . . . .
H24_7 H 0.613809 0.639683 0.187580 0.119 Uiso 1 1 calc R U . . .
C25_7 C 0.6057(6) 0.6072(3) 0.1404(6) 0.104(6) Uani 1 1 d . . . . .
H25_7 H 0.627103 0.595948 0.152316 0.125 Uiso 1 1 calc R U . . .
C26_7 C 0.5535(5) 0.6740(2) 0.1693(6) 0.084(5) Uani 1 1 d . . . . .
O262_7 O 0.5204(4) 0.68607(18) 0.1610(5) 0.115(4) Uani 1 1 d . . . . .
O261_7 O 0.5783(3) 0.68103(17) 0.1993(4) 0.088(3) Uani 1 1 d . . . . .
C30_7 C 0.5990(4) 0.4985(2) 0.1047(4) 0.054(3) Uani 1 1 d . . . . .
C31_7 C 0.5644(4) 0.4911(2) 0.1285(4) 0.073(4) Uani 1 1 d . . . . .
H31_7 H 0.539835 0.501825 0.128116 0.088 Uiso 1 1 calc R U . . .
C32_7 C 0.5660(4) 0.4673(2) 0.1532(5) 0.071(4) Uani 1 1 d . . . . .
H32_7 H 0.541775 0.462339 0.170100 0.085 Uiso 1 1 calc R U . . .
C33_7 C 0.5979(3) 0.45116(18) 0.1555(3) 0.047(2) Uani 1 1 d . . . . .
C34_7 C 0.6334(3) 0.45824(17) 0.1301(3) 0.044(2) Uani 1 1 d . . . . .
H34_7 H 0.657254 0.446912 0.130851 0.052 Uiso 1 1 calc R U . . .
C35_7 C 0.6341(3) 0.48163(18) 0.1037(4) 0.052(3) Uani 1 1 d . . . . .
H35_7 H 0.657838 0.486081 0.085563 0.062 Uiso 1 1 calc R U . . .
C36_7 C 0.5984(3) 0.42667(15) 0.1839(3) 0.036(2) Uani 1 1 d . . . . .
O361_7 O 0.6330(2) 0.41578(12) 0.1939(2) 0.0467(16) Uani 1 1 d . . . . .
O362_7 O 0.5651(2) 0.41679(12) 0.1995(3) 0.0547(18) Uani 1 1 d . . . . .
C1_8 C 0.3991(4) 0.5277(2) 0.0822(4) 0.057(3) Uani 1 1 d . . . . .
C6_8 C 0.4006(4) 0.55225(19) 0.1085(4) 0.054(3) Uani 1 1 d . . . . .
C5_8 C 0.3948(3) 0.57781(18) 0.0879(4) 0.052(3) Uani 1 1 d . . . . .
C4_8 C 0.3868(4) 0.5779(2) 0.0429(4) 0.063(3) Uani 1 1 d . . . . .
C3_8 C 0.3828(4) 0.55490(19) 0.0145(4) 0.061(3) Uani 1 1 d . . . . .
C2_8 C 0.3883(4) 0.5305(2) 0.0360(4) 0.060(3) Uani 1 1 d . . . . .
F2_8 F 0.3848(2) 0.50831(11) 0.0112(2) 0.0643(17) Uani 1 1 d . . . . .
F4_8 F 0.4096(2) 0.55099(12) 0.1529(2) 0.0677(18) Uani 1 1 d . . . . .
F6_8 F 0.3801(2) 0.60218(11) 0.0222(2) 0.0722(19) Uani 1 1 d . . . . .
C10_8 C 0.4032(3) 0.50162(19) 0.1057(4) 0.051(3) Uani 1 1 d . . . . .
C11_8 C 0.3741(3) 0.48193(18) 0.0998(4) 0.051(2) Uani 1 1 d . . . . .
H11_8 H 0.350943 0.484924 0.080005 0.061 Uiso 1 1 calc R U . . .
C12_8 C 0.3783(3) 0.45661(17) 0.1235(3) 0.043(2) Uani 1 1 d . . . . .
H12_8 H 0.358143 0.442769 0.119299 0.052 Uiso 1 1 calc R U . . .
C13_8 C 0.4126(3) 0.45273(17) 0.1529(3) 0.042(2) Uani 1 1 d . . . . .
C14_8 C 0.4428(3) 0.47274(19) 0.1572(4) 0.054(3) Uani 1 1 d . . . . .
H14_8 H 0.466350 0.469762 0.176457 0.065 Uiso 1 1 calc R U . . .
C15_8 C 0.4391(3) 0.4968(2) 0.1338(4) 0.054(3) Uani 1 1 d . . . . .
H15_8 H 0.460205 0.510163 0.136391 0.064 Uiso 1 1 calc R U . . .
C16_8 C 0.4142(3) 0.42767(17) 0.1804(4) 0.044(2) Uani 1 1 d . . . . .
O161_8 O 0.3815(2) 0.41460(12) 0.1886(2) 0.0474(16) Uani 1 1 d . . . . .
O162_8 O 0.4494(2) 0.41996(12) 0.1955(3) 0.0558(19) Uani 1 1 d . . . . .
C20_8 C 0.3741(4) 0.5582(2) -0.0349(4) 0.062(3) Uani 1 1 d . . . . .
C21_8 C 0.3379(4) 0.5462(2) -0.0546(4) 0.056(3) Uani 1 1 d . . . . .
H21_8 H 0.319013 0.536221 -0.035868 0.068 Uiso 1 1 calc R U . . .
C22_8 C 0.3303(4) 0.5493(2) -0.1037(4) 0.061(3) Uani 1 1 d . . . . .
H22_8 H 0.306442 0.541010 -0.116914 0.073 Uiso 1 1 calc R U . . .
C23_8 C 0.3555(3) 0.56338(18) -0.1306(4) 0.049(2) Uani 1 1 d . . . . .
C24_8 C 0.3904(5) 0.5749(3) -0.1101(6) 0.098(5) Uani 1 1 d . . . . .
H24_8 H 0.409349 0.584760 -0.128859 0.117 Uiso 1 1 calc R U . . .
C25_8 C 0.3979(4) 0.5728(3) -0.0661(6) 0.093(5) Uani 1 1 d . . . . .
H25_8 H 0.421646 0.581937 -0.054421 0.112 Uiso 1 1 calc R U . . .
C26_8 C 0.3459(4) 0.5683(2) -0.1810(4) 0.062(3) Uani 1 1 d . . . . .
O262_8 O 0.3082(3) 0.56506(14) -0.1933(3) 0.069(2) Uani 1 1 d . . . . .
O261_8 O 0.3742(3) 0.57604(18) -0.2062(3) 0.086(3) Uani 1 1 d . . . . .
C30_8 C 0.3991(4) 0.6024(2) 0.1173(5) 0.065(3) Uani 1 1 d . . . . .
C31_8 C 0.3744(4) 0.6052(2) 0.1571(5) 0.077(4) Uani 1 1 d . . . . .
H31_8 H 0.355593 0.591350 0.165726 0.093 Uiso 1 1 calc R U . . .
C32_8 C 0.3778(4) 0.6290(2) 0.1844(5) 0.082(4) Uani 1 1 d . . . . .
H32_8 H 0.362685 0.630929 0.212445 0.098 Uiso 1 1 calc R U . . .
C33_8 C 0.4032(4) 0.64875(19) 0.1689(4) 0.060(3) Uani 1 1 d . . . . .
C34_8 C 0.4258(4) 0.6469(2) 0.1293(4) 0.062(3) Uani 1 1 d . . . . .
H34_8 H 0.442561 0.661614 0.119397 0.074 Uiso 1 1 calc R U . . .
C35_8 C 0.4244(4) 0.6237(2) 0.1036(4) 0.061(3) Uani 1 1 d . . . . .
H35_8 H 0.440708 0.622182 0.076294 0.073 Uiso 1 1 calc R U . . .
C36_8 C 0.4064(4) 0.6742(2) 0.1989(5) 0.066(3) Uani 1 1 d . . . . .
O361_8 O 0.4244(2) 0.69388(14) 0.1857(3) 0.070(2) Uani 1 1 d . . . . .
O362_8 O 0.3892(3) 0.67317(15) 0.2399(4) 0.083(3) Uani 1 1 d . . . . .
C1_9 C 0.6277(4) 0.2204(2) 0.0114(4) 0.067(3) Uani 1 1 d . . . . .
C6_9 C 0.6185(4) 0.2438(2) 0.0358(4) 0.071(4) Uani 1 1 d . . . . .
C5_9 C 0.6126(4) 0.2445(2) 0.0815(4) 0.072(4) Uani 1 1 d . . . . .
C4_9 C 0.6105(4) 0.2184(2) 0.1021(4) 0.061(3) Uani 1 1 d . . . . .
C3_9 C 0.6134(4) 0.1947(2) 0.0798(4) 0.057(3) Uani 1 1 d . . . . .
C2_9 C 0.6238(4) 0.1969(2) 0.0329(4) 0.060(3) Uani 1 1 d . . . . .
F2_9 F 0.6271(2) 0.17419(10) 0.0091(2) 0.0591(16) Uani 1 1 d . . . . .
F4_9 F 0.6242(3) 0.26792(12) 0.0145(3) 0.083(2) Uani 1 1 d . . . . .
F6_9 F 0.6006(2) 0.21817(10) 0.1486(2) 0.0606(16) Uani 1 1 d . . . . .
C10_9 C 0.6352(4) 0.2228(2) -0.0417(4) 0.058(3) Uani 1 1 d . . . . .
C11_9 C 0.6714(4) 0.21111(18) -0.0591(4) 0.053(3) Uani 1 1 d . . . . .
H11_9 H 0.690204 0.201797 -0.039427 0.063 Uiso 1 1 calc R U . . .
C12_9 C 0.6791(3) 0.21349(18) -0.1062(4) 0.052(3) Uani 1 1 d . . . . .
H12_9 H 0.702780 0.204640 -0.118856 0.062 Uiso 1 1 calc R U . . .
C13_9 C 0.6533(3) 0.22848(17) -0.1356(4) 0.048(2) Uani 1 1 d . . . . .
C14_9 C 0.6170(4) 0.2387(2) -0.1170(5) 0.071(3) Uani 1 1 d . . . . .
H14_9 H 0.597481 0.247339 -0.136742 0.086 Uiso 1 1 calc R U . . .
C15_9 C 0.6082(4) 0.2366(2) -0.0704(4) 0.064(3) Uani 1 1 d . . . . .
H15_9 H 0.583724 0.244693 -0.058145 0.077 Uiso 1 1 calc R U . . .
C16_9 C 0.6644(3) 0.23370(17) -0.1833(4) 0.046(2) Uani 1 1 d . . . . .
O161_9 O 0.7010(2) 0.23186(13) -0.1961(2) 0.0533(17) Uani 1 1 d . . . . .
O162_9 O 0.6351(2) 0.23969(13) -0.2116(3) 0.0573(19) Uani 1 1 d . . . . .
C20_9 C 0.6094(4) 0.16906(17) 0.1041(3) 0.050(2) Uani 1 1 d . . . . .
C21_9 C 0.6392(3) 0.14904(18) 0.0987(4) 0.052(3) Uani 1 1 d . . . . .
H21_9 H 0.662206 0.151705 0.078427 0.063 Uiso 1 1 calc R U . . .
C22_9 C 0.6351(3) 0.12419(17) 0.1239(3) 0.044(2) Uani 1 1 d . . . . .
H22_9 H 0.655688 0.110526 0.121273 0.052 Uiso 1 1 calc R U . . .
C23_9 C 0.5998(3) 0.12039(16) 0.1529(3) 0.042(2) Uani 1 1 d . . . . .
C24_9 C 0.5703(3) 0.14051(18) 0.1561(4) 0.046(2) Uani 1 1 d . . . . .
H24_9 H 0.546489 0.137903 0.175099 0.056 Uiso 1 1 calc R U . . .
C25_9 C 0.5748(4) 0.1642(2) 0.1325(4) 0.056(3) Uani 1 1 d . . . . .
H25_9 H 0.553951 0.177631 0.135430 0.067 Uiso 1 1 calc R U . . .
C26_9 C 0.5979(3) 0.09473(16) 0.1796(3) 0.041(2) Uani 1 1 d . . . . .
O262_9 O 0.63127(18) 0.08199(11) 0.1878(2) 0.0376(14) Uani 1 1 d . . . . .
O261_9 O 0.5629(2) 0.08762(12) 0.1973(2) 0.0486(16) Uani 1 1 d . . . . .
C30A_9 C 0.5967(8) 0.2681(6) 0.1038(10) 0.050(5) Uani 0.487(8) 1 d . U P B 1
C31A_9 C 0.6298(12) 0.2780(6) 0.1407(10) 0.049(5) Uani 0.487(8) 1 d . U P B 1
H31A_9 H 0.654723 0.268402 0.147348 0.058 Uiso 0.487(8) 1 calc R U P B 1
C32A_9 C 0.6196(9) 0.3014(5) 0.1618(9) 0.050(4) Uani 0.487(8) 1 d . U P B 1
H32A_9 H 0.635409 0.306812 0.187995 0.059 Uiso 0.487(8) 1 calc R U P B 1
C33A_9 C 0.5889(9) 0.3171(4) 0.1481(10) 0.051(5) Uani 0.487(8) 1 d D U P B 1
C36A_9 C 0.5736(7) 0.3419(5) 0.1743(9) 0.067(5) Uani 0.487(8) 1 d D U P B 1
O36A_9 O 0.5996(6) 0.3504(4) 0.2034(8) 0.078(4) Uani 0.487(8) 1 d D U P B 1
O37A_9 O 0.5402(6) 0.3533(3) 0.1603(7) 0.076(3) Uani 0.487(8) 1 d D U P B 1
C34A_9 C 0.5599(8) 0.3076(4) 0.1116(9) 0.051(4) Uani 0.487(8) 1 d . U P B 1
H34A_9 H 0.535787 0.317829 0.103837 0.061 Uiso 0.487(8) 1 calc R U P B 1
C35A_9 C 0.5681(12) 0.2846(8) 0.0900(14) 0.069(6) Uani 0.487(8) 1 d . U P B 1
H35A_9 H 0.552323 0.280170 0.063250 0.083 Uiso 0.487(8) 1 calc R U P B 1
C30B_9 C 0.6105(8) 0.2708(5) 0.1137(10) 0.050(5) Uani 0.513(8) 1 d . U P B 2
C31B_9 C 0.6296(11) 0.2741(6) 0.1554(9) 0.049(5) Uani 0.513(8) 1 d . U P B 2
H31B_9 H 0.647295 0.260384 0.167209 0.058 Uiso 0.513(8) 1 calc R U P B 2
C32B_9 C 0.6229(9) 0.2980(5) 0.1810(8) 0.050(4) Uani 0.513(8) 1 d . U P B 2
H32B_9 H 0.639088 0.301202 0.207949 0.059 Uiso 0.513(8) 1 calc R U P B 2
C33B_9 C 0.5968(8) 0.3148(4) 0.1694(8) 0.051(5) Uani 0.513(8) 1 d D U P B 2
C36B_9 C 0.5905(8) 0.3403(4) 0.1966(8) 0.067(5) Uani 0.513(8) 1 d D U P B 2
O36B_9 O 0.6114(5) 0.3406(3) 0.2347(6) 0.078(4) Uani 0.513(8) 1 d D U P B 2
O37B_9 O 0.5687(6) 0.3606(3) 0.1863(7) 0.076(3) Uani 0.513(8) 1 d D U P B 2
C34B_9 C 0.5748(8) 0.3130(5) 0.1300(9) 0.051(4) Uani 0.513(8) 1 d . U P B 2
H34B_9 H 0.556405 0.327261 0.121885 0.061 Uiso 0.513(8) 1 calc R U P B 2
C35B_9 C 0.5788(11) 0.2889(7) 0.0982(14) 0.069(6) Uani 0.513(8) 1 d . U P B 2
H35B_9 H 0.562284 0.286206 0.071359 0.083 Uiso 0.513(8) 1 calc R U P B 2
O1_10 O 0.4631(3) 0.61820(18) -0.2285(4) 0.093(3) Uani 1 1 d . . . . .
O2_10 O 0.5245(3) 0.6109(2) -0.2257(4) 0.101(3) Uani 1 1 d . . . . .
C1_10 C 0.4938(3) 0.61645(19) -0.2064(4) 0.047(2) Uani 1 1 d . . . . .
C2_10 C 0.4918(5) 0.6192(3) -0.1542(5) 0.083(4) Uani 1 1 d . . . . .
H2A_10 H 0.519494 0.623933 -0.142259 0.124 Uiso 1 1 calc R U . . .
H2B_10 H 0.482762 0.602111 -0.140594 0.124 Uiso 1 1 calc R U . . .
H2C_10 H 0.471859 0.633403 -0.145993 0.124 Uiso 1 1 calc R U . . .
O1_11 O 0.4843(3) 0.2842(2) -0.2362(4) 0.092(3) Uani 1 1 d . . . . .
O2_11 O 0.5480(3) 0.27963(18) -0.2233(4) 0.096(3) Uani 1 1 d . . . . .
C1_11 C 0.5127(3) 0.28323(17) -0.2106(4) 0.040(2) Uani 1 1 d . . . . .
C2_11 C 0.5055(4) 0.2877(3) -0.1594(5) 0.080(4) Uani 1 1 d . . . . .
H2A_11 H 0.503124 0.307006 -0.153154 0.120 Uiso 1 1 calc R U . . .
H2B_11 H 0.529030 0.280246 -0.141886 0.120 Uiso 1 1 calc R U . . .
H2C_11 H 0.479673 0.278611 -0.149967 0.120 Uiso 1 1 calc R U . . .
O1_12 O 0.5406(3) 1.05635(18) 0.2782(4) 0.098(3) Uani 1 1 d . . . . .
O2_12 O 0.4792(3) 1.04746(17) 0.2639(3) 0.076(3) Uani 1 1 d . . . . .
C1_12 C 0.5054(3) 1.05123(17) 0.2913(4) 0.042(2) Uani 1 1 d . . . . .
C2_12 C 0.4974(4) 1.0472(3) 0.3422(5) 0.079(4) Uani 1 1 d . . . . .
H2A_12 H 0.467235 1.045850 0.347652 0.119 Uiso 1 1 calc R U . . .
H2B_12 H 0.508685 1.062454 0.359528 0.119 Uiso 1 1 calc R U . . .
H2C_12 H 0.510969 1.030526 0.352461 0.119 Uiso 1 1 calc R U . . .
O1_13 O 0.5032(6) 0.4005(3) 0.1119(5) 0.178(6) Uani 1 1 d D U . . .
C1_13 C 0.4771(7) 0.4106(5) 0.0815(8) 0.196(6) Uani 1 1 d D U . . .
C2_13 C 0.4970(7) 0.4335(5) 0.0524(8) 0.192(7) Uani 1 1 d D U . . .
H2A_13 H 0.518123 0.426579 0.030392 0.231 Uiso 1 1 calc R U . . .
H2B_13 H 0.509448 0.447708 0.071941 0.231 Uiso 1 1 calc R U . . .
C3_13 C 0.4560(8) 0.4432(4) 0.0273(8) 0.200(7) Uani 1 1 d D U . . .
H3A_13 H 0.444732 0.459238 0.043416 0.240 Uiso 1 1 calc R U . . .
H3B_13 H 0.462685 0.448481 -0.004825 0.240 Uiso 1 1 calc R U . . .
C4_13 C 0.4233(8) 0.4212(5) 0.0269(8) 0.207(7) Uani 1 1 d D U . . .
H4A_13 H 0.394779 0.428596 0.030088 0.248 Uiso 1 1 calc R U . . .
H4B_13 H 0.425013 0.410151 -0.001509 0.248 Uiso 1 1 calc R U . . .
N1_13 N 0.4363(7) 0.4055(4) 0.0691(7) 0.204(6) Uani 1 1 d D U . . .
C5_13 C 0.4054(8) 0.3849(4) 0.0841(8) 0.201(9) Uani 1 1 d D U . . .
H5A_13 H 0.380343 0.393947 0.095820 0.302 Uiso 1 1 calc R U . . .
H5B_13 H 0.417564 0.373763 0.108504 0.302 Uiso 1 1 calc R U . . .
H5C_13 H 0.397875 0.373530 0.057711 0.302 Uiso 1 1 calc R U . . .
O1_14 O 0.6111(6) 0.6248(3) 0.8304(6) 0.202(6) Uani 1 1 d D U . . .
C1_14 C 0.6276(9) 0.6375(5) 0.8666(9) 0.222(7) Uani 1 1 d D U . . .
C2_14 C 0.6638(9) 0.6272(5) 0.8960(10) 0.232(7) Uani 1 1 d D U . . .
H2A_14 H 0.655940 0.610369 0.912155 0.278 Uiso 1 1 calc R U . . .
H2B_14 H 0.688573 0.623551 0.876452 0.278 Uiso 1 1 calc R U . . .
C3_14 C 0.6723(9) 0.6477(6) 0.9278(10) 0.243(8) Uani 1 1 d D U . . .
H3A_14 H 0.700479 0.655316 0.922303 0.291 Uiso 1 1 calc R U . . .
H3B_14 H 0.671207 0.640644 0.959736 0.291 Uiso 1 1 calc R U . . .
C4_14 C 0.6386(10) 0.6696(5) 0.9208(10) 0.242(8) Uani 1 1 d D U . . .
H4A_14 H 0.621047 0.671414 0.948755 0.290 Uiso 1 1 calc R U . . .
H4B_14 H 0.651697 0.687276 0.914132 0.290 Uiso 1 1 calc R U . . .
N1_14 N 0.6136(8) 0.6607(5) 0.8816(9) 0.230(7) Uani 1 1 d D U . . .
C5_14 C 0.5854(9) 0.6801(6) 0.8569(10) 0.258(12) Uani 1 1 d D U . . .
H5A_14 H 0.597084 0.684223 0.826493 0.387 Uiso 1 1 calc R U . . .
H5B_14 H 0.582945 0.696669 0.875013 0.387 Uiso 1 1 calc R U . . .
H5C_14 H 0.557706 0.671938 0.853194 0.387 Uiso 1 1 calc R U . . .
O1_15 O 0.6684(2) 0.52685(12) 0.7124(2) 0.0537(17) Uani 0.842(10) 1 d D U P C 1
C1_15 C 0.6743(5) 0.5029(2) 0.7133(5) 0.070(3) Uani 0.842(10) 1 d D U P C 1
C2_15 C 0.7051(5) 0.4884(3) 0.6849(6) 0.081(4) Uani 0.842(10) 1 d D U P C 1
H2A_15 H 0.732793 0.497191 0.686518 0.097 Uiso 0.842(10) 1 calc R U P C 1
H2B_15 H 0.696092 0.487681 0.652175 0.097 Uiso 0.842(10) 1 calc R U P C 1
C3_15 C 0.7068(5) 0.4606(3) 0.7053(7) 0.090(4) Uani 0.842(10) 1 d D U P C 1
H3A_15 H 0.732629 0.458159 0.723643 0.108 Uiso 0.842(10) 1 calc R U P C 1
H3B_15 H 0.706197 0.446744 0.680622 0.108 Uiso 0.842(10) 1 calc R U P C 1
C4_15 C 0.6685(5) 0.4582(2) 0.7359(6) 0.090(4) Uani 0.842(10) 1 d D U P C 1
H4A_15 H 0.647149 0.446439 0.721698 0.108 Uiso 0.842(10) 1 calc R U P C 1
H4B_15 H 0.675883 0.451078 0.766740 0.108 Uiso 0.842(10) 1 calc R U P C 1
N1_15 N 0.6540(4) 0.4854(2) 0.7390(5) 0.078(3) Uani 0.842(10) 1 d D U P C 1
C5_15 C 0.6217(6) 0.4950(4) 0.7715(8) 0.130(7) Uani 0.842(10) 1 d D U P C 1
H5A_15 H 0.613870 0.513552 0.763581 0.195 Uiso 0.842(10) 1 calc R U P C 1
H5B_15 H 0.632688 0.494517 0.803021 0.195 Uiso 0.842(10) 1 calc R U P C 1
H5C_15 H 0.597065 0.483387 0.769300 0.195 Uiso 0.842(10) 1 calc R U P C 1
O1_16 O 0.6684(2) 0.52685(12) 0.7124(2) 0.0537(17) Uani 0.158(10) 1 d D U P C 2
C1_16 C 0.6913(17) 0.5075(6) 0.701(2) 0.060(6) Uani 0.158(10) 1 d D U P C 2
C2_16 C 0.679(2) 0.4801(7) 0.7181(19) 0.058(8) Uani 0.158(10) 1 d D U P C 2
H2A_16 H 0.648567 0.477904 0.718749 0.069 Uiso 0.158(10) 1 calc R U P C 2
H2B_16 H 0.690673 0.476512 0.749246 0.069 Uiso 0.158(10) 1 calc R U P C 2
C3_16 C 0.699(2) 0.4618(7) 0.682(2) 0.063(9) Uani 0.158(10) 1 d D U P C 2
H3A_16 H 0.678801 0.457232 0.657564 0.076 Uiso 0.158(10) 1 calc R U P C 2
H3B_16 H 0.709186 0.444919 0.696522 0.076 Uiso 0.158(10) 1 calc R U P C 2
C4_16 C 0.7354(17) 0.4781(7) 0.663(2) 0.067(8) Uani 0.158(10) 1 d D U P C 2
H4A_16 H 0.760862 0.476202 0.681708 0.081 Uiso 0.158(10) 1 calc R U P C 2
H4B_16 H 0.741740 0.472963 0.630303 0.081 Uiso 0.158(10) 1 calc R U P C 2
N1_16 N 0.7175(15) 0.5052(7) 0.6657(17) 0.066(8) Uani 0.158(10) 1 d D U P C 2
C5_16 C 0.7441(18) 0.5276(8) 0.651(2) 0.077(13) Uani 0.158(10) 1 d D U P C 2
H5A_16 H 0.768585 0.520469 0.634271 0.115 Uiso 0.158(10) 1 calc R U P C 2
H5B_16 H 0.753327 0.537952 0.677522 0.115 Uiso 0.158(10) 1 calc R U P C 2
H5C_16 H 0.728294 0.539340 0.629752 0.115 Uiso 0.158(10) 1 calc R U P C 2
O1_17 O 0.8198(2) 0.63918(13) 0.7135(3) 0.0595(19) Uani 1 1 d D U . . .
C1_17 C 0.8146(4) 0.6633(2) 0.7125(5) 0.078(3) Uani 1 1 d D U . . .
C2_17 C 0.7852(5) 0.6781(2) 0.6835(5) 0.097(4) Uani 1 1 d D U . . .
H2A_17 H 0.756231 0.671625 0.688196 0.117 Uiso 1 1 calc R U . . .
H2B_17 H 0.792485 0.676603 0.650435 0.117 Uiso 1 1 calc R U . . .
C3_17 C 0.7903(6) 0.7061(3) 0.7004(6) 0.114(4) Uani 1 1 d D U . . .
H3A_17 H 0.793808 0.718415 0.673839 0.136 Uiso 1 1 calc R U . . .
H3B_17 H 0.764967 0.711646 0.717569 0.136 Uiso 1 1 calc R U . . .
C4_17 C 0.8268(5) 0.7080(3) 0.7308(6) 0.111(4) Uani 1 1 d D U . . .
H4A_17 H 0.850048 0.717957 0.715984 0.133 Uiso 1 1 calc R U . . .
H4B_17 H 0.819856 0.716617 0.760689 0.133 Uiso 1 1 calc R U . . .
N1_17 N 0.8361(4) 0.6807(2) 0.7361(5) 0.101(3) Uani 1 1 d D U . . .
C5_17 C 0.8689(6) 0.6712(4) 0.7657(7) 0.154(7) Uani 1 1 d D U . . .
H5A_17 H 0.881274 0.654938 0.752526 0.231 Uiso 1 1 calc R U . . .
H5B_17 H 0.857323 0.667127 0.796293 0.231 Uiso 1 1 calc R U . . .
H5C_17 H 0.890319 0.685197 0.768695 0.231 Uiso 1 1 calc R U . . .
O1_18 O 0.6268(4) 1.04047(19) 0.3280(4) 0.110(3) Uani 1 1 d D U . . .
C1_18 C 0.6256(7) 1.0239(4) 0.3576(6) 0.141(4) Uani 1 1 d D U . . .
C2_18 C 0.6008(7) 0.9974(4) 0.3549(6) 0.156(5) Uani 1 1 d D U . . .
H2A_18 H 0.571270 1.001132 0.346912 0.187 Uiso 1 1 calc R U . . .
H2B_18 H 0.612716 0.985527 0.330808 0.187 Uiso 1 1 calc R U . . .
C3_18 C 0.6032(7) 0.9846(5) 0.3991(7) 0.181(6) Uani 1 1 d D U . . .
H3A_18 H 0.605597 0.964785 0.395934 0.217 Uiso 1 1 calc R U . . .
H3B_18 H 0.578495 0.988867 0.418292 0.217 Uiso 1 1 calc R U . . .
C4_18 C 0.6429(7) 0.9967(5) 0.4197(8) 0.178(6) Uani 1 1 d D U . . .
H4A_18 H 0.638773 1.001920 0.452355 0.214 Uiso 1 1 calc R U . . .
H4B_18 H 0.666656 0.983983 0.417534 0.214 Uiso 1 1 calc R U . . .
N1_18 N 0.6489(6) 1.0191(4) 0.3916(6) 0.169(5) Uani 1 1 d D U . . .
C5_18 C 0.6831(7) 1.0362(4) 0.4021(8) 0.182(9) Uani 1 1 d D U . . .
H5A_18 H 0.701988 1.037100 0.375516 0.273 Uiso 1 1 calc R U . . .
H5B_18 H 0.698205 1.029064 0.428873 0.273 Uiso 1 1 calc R U . . .
H5C_18 H 0.672782 1.054333 0.409239 0.273 Uiso 1 1 calc R U . . .
O1_19 O 0.4819(4) 0.9313(2) 0.6094(4) 0.100(3) Uani 1 1 d D U . . .
C1_19 C 0.4635(5) 0.9208(3) 0.5780(5) 0.104(4) Uani 1 1 d D U . . .
C2_19 C 0.4795(5) 0.8980(3) 0.5510(6) 0.113(4) Uani 1 1 d D U . . .
H2A_19 H 0.490704 0.883873 0.571638 0.135 Uiso 1 1 calc R U . . .
H2B_19 H 0.502068 0.904012 0.529963 0.135 Uiso 1 1 calc R U . . .
C3_19 C 0.4438(5) 0.8877(3) 0.5244(6) 0.117(4) Uani 1 1 d D U . . .
H3A_19 H 0.431448 0.871666 0.539369 0.141 Uiso 1 1 calc R U . . .
H3B_19 H 0.451998 0.883113 0.492448 0.141 Uiso 1 1 calc R U . . .
C4_19 C 0.4138(5) 0.9111(3) 0.5251(5) 0.113(4) Uani 1 1 d D U . . .
H4A_19 H 0.416755 0.922120 0.496840 0.135 Uiso 1 1 calc R U . . .
H4B_19 H 0.384626 0.904659 0.527387 0.135 Uiso 1 1 calc R U . . .
N1_19 N 0.4252(4) 0.9264(3) 0.5654(5) 0.108(3) Uani 1 1 d D U . . .
C5_19 C 0.3984(5) 0.9465(3) 0.5839(6) 0.115(5) Uani 1 1 d D U . . .
H5A_19 H 0.369595 0.942870 0.574382 0.172 Uiso 1 1 calc R U . . .
H5B_19 H 0.407011 0.964194 0.572431 0.172 Uiso 1 1 calc R U . . .
H5C_19 H 0.400166 0.946250 0.617708 0.172 Uiso 1 1 calc R U . . .
O1_20 O 0.6718(2) 0.86029(11) 0.7167(2) 0.0511(16) Uani 0.708(17) 1 d D U P D 1
C1_20 C 0.6810(8) 0.8366(3) 0.7082(11) 0.075(4) Uani 0.708(17) 1 d D U P D 1
C2_20 C 0.6568(7) 0.8151(3) 0.7306(8) 0.093(5) Uani 0.708(17) 1 d D U P D 1
H2A_20 H 0.626954 0.816375 0.722000 0.111 Uiso 0.708(17) 1 calc R U P D 1
H2B_20 H 0.659238 0.816309 0.764595 0.111 Uiso 0.708(17) 1 calc R U P D 1
C3_20 C 0.6753(6) 0.7893(3) 0.7133(9) 0.099(5) Uani 0.708(17) 1 d D U P D 1
H3A_20 H 0.656679 0.780788 0.690210 0.119 Uiso 0.708(17) 1 calc R U P D 1
H3B_20 H 0.679553 0.776486 0.739149 0.119 Uiso 0.708(17) 1 calc R U P D 1
C4_20 C 0.7168(6) 0.7970(3) 0.6916(9) 0.091(5) Uani 0.708(17) 1 d D U P D 1
H4A_20 H 0.740345 0.793122 0.712728 0.109 Uiso 0.708(17) 1 calc R U P D 1
H4B_20 H 0.721322 0.787223 0.662162 0.109 Uiso 0.708(17) 1 calc R U P D 1
N1_20 N 0.7125(5) 0.8254(3) 0.6838(6) 0.087(4) Uani 0.708(17) 1 d D U P D 1
C5_20 C 0.7416(8) 0.8415(5) 0.6599(9) 0.112(8) Uani 0.708(17) 1 d D U P D 1
H5A_20 H 0.727494 0.850935 0.634582 0.168 Uiso 0.708(17) 1 calc R U P D 1
H5B_20 H 0.763805 0.830082 0.647313 0.168 Uiso 0.708(17) 1 calc R U P D 1
H5C_20 H 0.753734 0.854714 0.681164 0.168 Uiso 0.708(17) 1 calc R U P D 1
O1_21 O 0.6718(2) 0.86029(11) 0.7167(2) 0.0511(16) Uani 0.292(17) 1 d D U P D 2
C1_21 C 0.6888(16) 0.8390(4) 0.703(2) 0.050(5) Uani 0.292(17) 1 d D U P D 2
C2_21 C 0.7239(10) 0.8373(5) 0.6687(13) 0.044(6) Uani 0.292(17) 1 d D U P D 2
H2A_21 H 0.714194 0.842896 0.637724 0.053 Uiso 0.292(17) 1 calc R U P D 2
H2B_21 H 0.747298 0.849084 0.678148 0.053 Uiso 0.292(17) 1 calc R U P D 2
C3_21 C 0.7372(9) 0.8088(5) 0.6683(12) 0.051(7) Uani 0.292(17) 1 d D U P D 2
H3A_21 H 0.761716 0.805948 0.688464 0.062 Uiso 0.292(17) 1 calc R U P D 2
H3B_21 H 0.744162 0.802831 0.636574 0.062 Uiso 0.292(17) 1 calc R U P D 2
C4_21 C 0.6993(11) 0.7937(5) 0.6866(14) 0.054(7) Uani 0.292(17) 1 d D U P D 2
H4A_21 H 0.681163 0.787434 0.661094 0.065 Uiso 0.292(17) 1 calc R U P D 2
H4B_21 H 0.707806 0.777983 0.705510 0.065 Uiso 0.292(17) 1 calc R U P D 2
N1_21 N 0.6784(9) 0.8139(4) 0.7147(10) 0.056(6) Uani 0.292(17) 1 d D U P D 2
C5_21 C 0.6434(11) 0.8062(7) 0.7434(13) 0.063(10) Uani 0.292(17) 1 d D U P D 2
H5A_21 H 0.618302 0.815830 0.733210 0.095 Uiso 0.292(17) 1 calc R U P D 2
H5B_21 H 0.649394 0.810887 0.775631 0.095 Uiso 0.292(17) 1 calc R U P D 2
H5C_21 H 0.638810 0.786785 0.740864 0.095 Uiso 0.292(17) 1 calc R U P D 2
O1_22 O 0.6818(2) 0.47255(12) 0.2154(3) 0.0546(18) Uani 1 1 d D U . . .
C1_22 C 0.6874(5) 0.4966(2) 0.2098(5) 0.097(3) Uani 1 1 d D U . . .
C2_22 C 0.6608(5) 0.5178(3) 0.2314(6) 0.116(4) Uani 1 1 d D U . . .
H2A_22 H 0.631191 0.515765 0.222338 0.140 Uiso 1 1 calc R U . . .
H2B_22 H 0.662912 0.517329 0.265531 0.140 Uiso 1 1 calc R U . . .
C3_22 C 0.6786(6) 0.5428(3) 0.2128(7) 0.133(5) Uani 1 1 d D U . . .
H3A_22 H 0.682898 0.555754 0.238246 0.160 Uiso 1 1 calc R U . . .
H3B_22 H 0.658690 0.550826 0.190614 0.160 Uiso 1 1 calc R U . . .
C4_22 C 0.7199(6) 0.5378(3) 0.1886(7) 0.131(5) Uani 1 1 d D U . . .
H4A_22 H 0.721893 0.547260 0.158593 0.158 Uiso 1 1 calc R U . . .
H4B_22 H 0.744211 0.542413 0.208191 0.158 Uiso 1 1 calc R U . . .
N1_22 N 0.7147(5) 0.5092(3) 0.1832(6) 0.127(4) Uani 1 1 d D U . . .
C5_22 C 0.7441(7) 0.4950(4) 0.1594(7) 0.163(8) Uani 1 1 d D U . . .
H5A_22 H 0.734281 0.476475 0.154719 0.244 Uiso 1 1 calc R U . . .
H5B_22 H 0.770228 0.494720 0.176947 0.244 Uiso 1 1 calc R U . . .
H5C_22 H 0.748839 0.503516 0.129333 0.244 Uiso 1 1 calc R U . . .
O1_23 O 0.4769(5) 0.7343(2) 0.1104(4) 0.144(5) Uani 1 1 d D U . . .
C1_23 C 0.4598(8) 0.7441(5) 0.0767(8) 0.182(5) Uani 1 1 d D U . . .
C2_23 C 0.4809(7) 0.7681(5) 0.0516(9) 0.192(6) Uani 1 1 d D U . . .
H2A_23 H 0.503023 0.762101 0.030138 0.230 Uiso 1 1 calc R U . . .
H2B_23 H 0.492635 0.781324 0.073753 0.230 Uiso 1 1 calc R U . . .
C3_23 C 0.4423(8) 0.7797(4) 0.0254(9) 0.202(7) Uani 1 1 d D U . . .
H3A_23 H 0.450079 0.785177 -0.006296 0.242 Uiso 1 1 calc R U . . .
H3B_23 H 0.430730 0.795478 0.041893 0.242 Uiso 1 1 calc R U . . .
C4_23 C 0.4100(8) 0.7562(5) 0.0244(8) 0.203(6) Uani 1 1 d D U . . .
H4A_23 H 0.381383 0.763389 0.027450 0.244 Uiso 1 1 calc R U . . .
H4B_23 H 0.412004 0.746419 -0.005391 0.244 Uiso 1 1 calc R U . . .
N1_23 N 0.4191(7) 0.7376(4) 0.0630(7) 0.194(6) Uani 1 1 d D U . . .
C5_23 C 0.3897(8) 0.7164(5) 0.0766(9) 0.204(10) Uani 1 1 d D U . . .
H5A_23 H 0.361025 0.722849 0.071904 0.307 Uiso 1 1 calc R U . . .
H5B_23 H 0.393804 0.711976 0.109212 0.307 Uiso 1 1 calc R U . . .
H5C_23 H 0.394411 0.700358 0.057666 0.307 Uiso 1 1 calc R U . . .
O1_24 O 0.6300(4) 0.2949(2) -0.1713(4) 0.131(4) Uani 0.705(19) 1 d D U P E 1
C1_24 C 0.6298(10) 0.3146(5) -0.1453(9) 0.135(5) Uani 0.705(19) 1 d D U P E 1
C2_24 C 0.6041(13) 0.3387(6) -0.1472(11) 0.141(7) Uani 0.705(19) 1 d D U P E 1
H2A_24 H 0.574363 0.333845 -0.151721 0.169 Uiso 0.705(19) 1 calc R U P E 1
H2B_24 H 0.612989 0.350381 -0.173086 0.169 Uiso 0.705(19) 1 calc R U P E 1
C3_24 C 0.6100(9) 0.3527(5) -0.1021(9) 0.150(7) Uani 0.705(19) 1 d D U P E 1
H3A_24 H 0.587689 0.347688 -0.080103 0.180 Uiso 0.705(19) 1 calc R U P E 1
H3B_24 H 0.609669 0.372497 -0.106363 0.180 Uiso 0.705(19) 1 calc R U P E 1
C4_24 C 0.6519(9) 0.3435(5) -0.0848(10) 0.149(7) Uani 0.705(19) 1 d D U P E 1
H4A_24 H 0.674374 0.356342 -0.093015 0.178 Uiso 0.705(19) 1 calc R U P E 1
H4B_24 H 0.651844 0.340585 -0.050964 0.178 Uiso 0.705(19) 1 calc R U P E 1
N1_24 N 0.6558(7) 0.3183(5) -0.1100(8) 0.143(6) Uani 0.705(19) 1 d D U P E 1
C5_24 C 0.6904(10) 0.3001(6) -0.1005(12) 0.160(11) Uani 0.705(19) 1 d D U P E 1
H5A_24 H 0.687442 0.292633 -0.069328 0.240 Uiso 0.705(19) 1 calc R U P E 1
H5B_24 H 0.716844 0.309909 -0.102775 0.240 Uiso 0.705(19) 1 calc R U P E 1
H5C_24 H 0.690217 0.285345 -0.123076 0.240 Uiso 0.705(19) 1 calc R U P E 1
O1_25 O 0.6300(4) 0.2949(2) -0.1713(4) 0.131(4) Uani 0.295(19) 1 d D U P E 2
C1_25 C 0.643(2) 0.3053(10) -0.1359(16) 0.132(7) Uani 0.295(19) 1 d D U P E 2
C2_25 C 0.675(2) 0.2966(14) -0.102(2) 0.136(9) Uani 0.295(19) 1 d D U P E 2
H2A_25 H 0.703085 0.296427 -0.115977 0.163 Uiso 0.295(19) 1 calc R U P E 2
H2B_25 H 0.668686 0.278443 -0.089617 0.163 Uiso 0.295(19) 1 calc R U P E 2
C3_25 C 0.6727(18) 0.3176(12) -0.0632(15) 0.139(10) Uani 0.295(19) 1 d D U P E
2
H3A_25 H 0.674283 0.309160 -0.032359 0.166 Uiso 0.295(19) 1 calc R U P E 2
H3B_25 H 0.695198 0.331198 -0.066218 0.166 Uiso 0.295(19) 1 calc R U P E 2
C4_25 C 0.6298(18) 0.3301(12) -0.0718(14) 0.136(10) Uani 0.295(19) 1 d D U P E
2
H4A_25 H 0.606857 0.318664 -0.059990 0.163 Uiso 0.295(19) 1 calc R U P E 2
H4B_25 H 0.627455 0.348464 -0.058786 0.163 Uiso 0.295(19) 1 calc R U P E 2
N1_25 N 0.6317(17) 0.3303(8) -0.1228(13) 0.134(9) Uani 0.295(19) 1 d D U P E 2
C5_25 C 0.604(3) 0.3460(13) -0.150(2) 0.135(15) Uani 0.295(19) 1 d D U P E 2
H5A_25 H 0.614978 0.347263 -0.181434 0.162 Uiso 0.295(19) 1 calc R U P E 2
H5B_25 H 0.602123 0.364120 -0.136529 0.162 Uiso 0.295(19) 1 calc R U P E 2
H5C_25 H 0.576554 0.337612 -0.150230 0.162 Uiso 0.295(19) 1 calc R U P E 2
O1_26 O 0.8129(2) 0.69418(12) 1.2151(3) 0.0573(18) Uani 0.548(19) 1 d D U P F 1
C1_26 C 0.8060(11) 0.6712(3) 1.2044(11) 0.080(5) Uani 0.548(19) 1 d D U P F 1
C2_26 C 0.7745(11) 0.6587(5) 1.1731(12) 0.099(6) Uani 0.548(19) 1 d D U P F 1
H2A_26 H 0.784234 0.658815 1.140643 0.119 Uiso 0.548(19) 1 calc R U P F 1
H2B_26 H 0.747386 0.668158 1.175023 0.119 Uiso 0.548(19) 1 calc R U P F 1
C3_26 C 0.7709(9) 0.6303(5) 1.1911(11) 0.103(7) Uani 0.548(19) 1 d D U P F 1
H3A_26 H 0.764289 0.617705 1.165604 0.124 Uiso 0.548(19) 1 calc R U P F 1
H3B_26 H 0.748637 0.629094 1.214651 0.124 Uiso 0.548(19) 1 calc R U P F 1
C4_26 C 0.8133(9) 0.6236(4) 1.2122(13) 0.100(7) Uani 0.548(19) 1 d D U P F 1
H4A_26 H 0.810601 0.612229 1.240198 0.119 Uiso 0.548(19) 1 calc R U P F 1
H4B_26 H 0.832130 0.614696 1.189774 0.119 Uiso 0.548(19) 1 calc R U P F 1
N1_26 N 0.8261(7) 0.6498(4) 1.2227(8) 0.090(6) Uani 0.548(19) 1 d D U P F 1
C5_26 C 0.8536(11) 0.6586(7) 1.2618(11) 0.143(11) Uani 0.548(19) 1 d D U P F 1
H5A_26 H 0.854503 0.644470 1.285423 0.215 Uiso 0.548(19) 1 calc R U P F 1
H5B_26 H 0.842461 0.675191 1.275364 0.215 Uiso 0.548(19) 1 calc R U P F 1
H5C_26 H 0.881921 0.661927 1.250235 0.215 Uiso 0.548(19) 1 calc R U P F 1
O1_27 O 0.8129(2) 0.69418(12) 1.2151(3) 0.0573(18) Uani 0.452(19) 1 d D U P F 2
C1_27 C 0.8126(10) 0.6696(3) 1.2162(11) 0.061(5) Uani 0.452(19) 1 d D U P F 2
C2_27 C 0.8439(9) 0.6517(4) 1.2384(11) 0.071(6) Uani 0.452(19) 1 d D U P F 2
H2A_27 H 0.871232 0.653479 1.222826 0.085 Uiso 0.452(19) 1 calc R U P F 2
H2B_27 H 0.847350 0.656562 1.271338 0.085 Uiso 0.452(19) 1 calc R U P F 2
C3_27 C 0.8285(9) 0.6241(4) 1.2343(9) 0.067(6) Uani 0.452(19) 1 d D U P F 2
H3A_27 H 0.814995 0.618120 1.263331 0.080 Uiso 0.452(19) 1 calc R U P F 2
H3B_27 H 0.851550 0.611509 1.226789 0.080 Uiso 0.452(19) 1 calc R U P F 2
C4_27 C 0.7969(10) 0.6256(4) 1.1948(10) 0.072(6) Uani 0.452(19) 1 d D U P F 2
H4A_27 H 0.808781 0.617861 1.166150 0.086 Uiso 0.452(19) 1 calc R U P F 2
H4B_27 H 0.771130 0.615591 1.202774 0.086 Uiso 0.452(19) 1 calc R U P F 2
N1_27 N 0.7884(7) 0.6532(4) 1.1892(9) 0.075(6) Uani 0.452(19) 1 d D U P F 2
C5_27 C 0.7578(9) 0.6670(6) 1.1596(11) 0.086(9) Uani 0.452(19) 1 d D U P F 2
H5A_27 H 0.757616 0.658610 1.128952 0.129 Uiso 0.452(19) 1 calc R U P F 2
H5B_27 H 0.765409 0.686010 1.156736 0.129 Uiso 0.452(19) 1 calc R U P F 2
H5C_27 H 0.729975 0.665490 1.173451 0.129 Uiso 0.452(19) 1 calc R U P F 2
O1_28 O 0.6643(2) 0.80679(12) 1.2160(3) 0.0575(18) Uani 0.494(14) 1 d D U P G 1
C1_28 C 0.6840(8) 0.8277(4) 1.2056(11) 0.080(5) Uani 0.494(14) 1 d D U P G 1
C2_28 C 0.6688(9) 0.8542(4) 1.2220(10) 0.092(6) Uani 0.494(14) 1 d D U P G 1
H2A_28 H 0.673396 0.855967 1.255722 0.110 Uiso 0.494(14) 1 calc R U P G 1
H2B_28 H 0.638587 0.856098 1.215760 0.110 Uiso 0.494(14) 1 calc R U P G 1
C3_28 C 0.6927(9) 0.8754(5) 1.1968(12) 0.103(7) Uani 0.494(14) 1 d D U P G 1
H3A_28 H 0.675165 0.884022 1.172846 0.124 Uiso 0.494(14) 1 calc R U P G 1
H3B_28 H 0.702963 0.889409 1.218305 0.124 Uiso 0.494(14) 1 calc R U P G 1
C4_28 C 0.7280(9) 0.8605(5) 1.1756(11) 0.110(7) Uani 0.494(14) 1 d D U P G 1
H4A_28 H 0.733329 0.867012 1.143827 0.132 Uiso 0.494(14) 1 calc R U P G 1
H4B_28 H 0.753703 0.862730 1.194135 0.132 Uiso 0.494(14) 1 calc R U P G 1
N1_28 N 0.7149(8) 0.8329(4) 1.1752(9) 0.099(6) Uani 0.494(14) 1 d D U P G 1
C5_28 C 0.7370(11) 0.8138(6) 1.1502(13) 0.146(12) Uani 0.494(14) 1 d D U P G 1
H5A_28 H 0.733858 0.796155 1.164830 0.219 Uiso 0.494(14) 1 calc R U P G 1
H5B_28 H 0.766574 0.818812 1.149502 0.219 Uiso 0.494(14) 1 calc R U P G 1
H5C_28 H 0.726142 0.813069 1.118568 0.219 Uiso 0.494(14) 1 calc R U P G 1
O1_29 O 0.6643(2) 0.80679(12) 1.2160(3) 0.0575(18) Uani 0.506(14) 1 d D U P G 2
C1_29 C 0.6677(8) 0.8313(3) 1.2143(10) 0.072(4) Uani 0.506(14) 1 d D U P G 2
C2_29 C 0.7009(9) 0.8438(4) 1.1864(10) 0.077(5) Uani 0.506(14) 1 d D U P G 2
H2A_29 H 0.693025 0.843829 1.153357 0.092 Uiso 0.506(14) 1 calc R U P G 2
H2B_29 H 0.727321 0.833705 1.189981 0.092 Uiso 0.506(14) 1 calc R U P G 2
C3_29 C 0.7059(8) 0.8718(4) 1.2033(10) 0.083(6) Uani 0.506(14) 1 d D U P G 2
H3A_29 H 0.705787 0.884697 1.177345 0.099 Uiso 0.506(14) 1 calc R U P G 2
H3B_29 H 0.732379 0.873769 1.220693 0.099 Uiso 0.506(14) 1 calc R U P G 2
C4_29 C 0.6682(8) 0.8763(4) 1.2350(9) 0.087(6) Uani 0.506(14) 1 d D U P G 2
H4A_29 H 0.677417 0.882697 1.265724 0.104 Uiso 0.506(14) 1 calc R U P G 2
H4B_29 H 0.649141 0.889835 1.221504 0.104 Uiso 0.506(14) 1 calc R U P G 2
N1_29 N 0.6471(7) 0.8504(3) 1.2392(8) 0.086(5) Uani 0.506(14) 1 d D U P G 2
C5_29 C 0.6202(11) 0.8409(6) 1.2752(11) 0.137(11) Uani 0.506(14) 1 d D U P G 2
H5A_29 H 0.614654 0.855533 1.296988 0.206 Uiso 0.506(14) 1 calc R U P G 2
H5B_29 H 0.633802 0.825941 1.291483 0.206 Uiso 0.506(14) 1 calc R U P G 2
H5C_29 H 0.593885 0.834621 1.261769 0.206 Uiso 0.506(14) 1 calc R U P G 2
O1_30 O 0.6120(8) 0.9928(4) 0.8925(7) 0.128(8) Uani 0.547(9) 1 d D U P . .
C1_30 C 0.6427(8) 0.9857(6) 0.9129(8) 0.120(7) Uani 0.547(9) 1 d D U P . .
C2_30 C 0.6746(9) 0.9688(5) 0.8905(8) 0.114(7) Uani 0.547(9) 1 d D U P . .
H2A_30 H 0.692139 0.979751 0.869506 0.137 Uiso 0.547(9) 1 calc R U P . .
H2B_30 H 0.661393 0.954168 0.872496 0.137 Uiso 0.547(9) 1 calc R U P . .
C3_30 C 0.7006(9) 0.9574(5) 0.9297(9) 0.127(7) Uani 0.547(9) 1 d D U P . .
H3A_30 H 0.730654 0.957569 0.921754 0.152 Uiso 0.547(9) 1 calc R U P . .
H3B_30 H 0.692097 0.938670 0.936829 0.152 Uiso 0.547(9) 1 calc R U P . .
C4_30 C 0.6915(9) 0.9762(6) 0.9705(9) 0.132(7) Uani 0.547(9) 1 d D U P . .
H4A_30 H 0.689964 0.966066 0.999934 0.158 Uiso 0.547(9) 1 calc R U P . .
H4B_30 H 0.712979 0.990426 0.973229 0.158 Uiso 0.547(9) 1 calc R U P . .
N1_30 N 0.6506(8) 0.9876(5) 0.9580(7) 0.131(7) Uani 0.547(9) 1 d D U P . .
C5_30 C 0.6280(11) 1.0012(6) 0.9940(10) 0.147(11) Uani 0.547(9) 1 d D U P . .
H5A_30 H 0.618746 1.018856 0.982813 0.221 Uiso 0.547(9) 1 calc R U P . .
H5B_30 H 0.646119 1.003583 1.020911 0.221 Uiso 0.547(9) 1 calc R U P . .
H5C_30 H 0.603564 0.990438 1.002742 0.221 Uiso 0.547(9) 1 calc R U P . .
O1_31 O 0.5817(4) 1.0415(3) 0.7820(5) 0.077(4) Uani 0.554(8) 1 d D U P . .
C1_31 C 0.5552(5) 1.0561(3) 0.7599(7) 0.064(4) Uani 0.554(8) 1 d D U P . .
C2_31 C 0.5620(6) 1.0838(3) 0.7398(7) 0.075(5) Uani 0.554(8) 1 d D U P . .
H2A_31 H 0.586554 1.083833 0.719051 0.090 Uiso 0.554(8) 1 calc R U P . .
H2B_31 H 0.566846 1.097085 0.764778 0.090 Uiso 0.554(8) 1 calc R U P . .
C3_31 C 0.5224(6) 1.0910(4) 0.7128(9) 0.081(5) Uani 0.554(8) 1 d D U P . .
H3A_31 H 0.508538 1.107180 0.725704 0.097 Uiso 0.554(8) 1 calc R U P . .
H3B_31 H 0.528480 1.094072 0.679671 0.097 Uiso 0.554(8) 1 calc R U P . .
C4_31 C 0.4968(6) 1.0666(3) 0.7197(8) 0.075(5) Uani 0.554(8) 1 d D U P . .
H4A_31 H 0.469678 1.071587 0.733598 0.090 Uiso 0.554(8) 1 calc R U P . .
H4B_31 H 0.491374 1.057904 0.689531 0.090 Uiso 0.554(8) 1 calc R U P . .
N1_31 N 0.5176(4) 1.0490(3) 0.7483(5) 0.056(4) Uani 0.554(8) 1 d D U P . .
C5_31 C 0.5027(6) 1.0222(3) 0.7609(7) 0.051(4) Uani 0.554(8) 1 d D U P . .
H5A_31 H 0.485631 1.014933 0.735801 0.077 Uiso 0.554(8) 1 calc R U P . .
H5B_31 H 0.485904 1.023414 0.789119 0.077 Uiso 0.554(8) 1 calc R U P . .
H5C_31 H 0.526652 1.010328 0.766343 0.077 Uiso 0.554(8) 1 calc R U P . .
O1_32 O 0.6016(7) 0.6742(4) 0.3885(7) 0.137(7) Uani 0.635(9) 1 d D U P . .
C1_32 C 0.6339(8) 0.6790(6) 0.4108(8) 0.127(6) Uani 0.635(9) 1 d D U P . .
C2_32 C 0.6645(8) 0.6972(6) 0.3882(8) 0.125(7) Uani 0.635(9) 1 d D U P . .
H2A_32 H 0.650707 0.713594 0.376060 0.150 Uiso 0.635(9) 1 calc R U P . .
H2B_32 H 0.679224 0.687977 0.362605 0.150 Uiso 0.635(9) 1 calc R U P . .
C3_32 C 0.6937(8) 0.7038(6) 0.4270(9) 0.133(7) Uani 0.635(9) 1 d D U P . .
H3A_32 H 0.691689 0.723199 0.434593 0.160 Uiso 0.635(9) 1 calc R U P . .
H3B_32 H 0.722808 0.699911 0.417572 0.160 Uiso 0.635(9) 1 calc R U P . .
C4_32 C 0.6824(8) 0.6870(6) 0.4691(8) 0.133(7) Uani 0.635(9) 1 d D U P . .
H4A_32 H 0.701220 0.671375 0.472750 0.160 Uiso 0.635(9) 1 calc R U P . .
H4B_32 H 0.682697 0.697918 0.497740 0.160 Uiso 0.635(9) 1 calc R U P . .
N1_32 N 0.6394(7) 0.6786(5) 0.4566(7) 0.136(6) Uani 0.635(9) 1 d D U P . .
C5_32 C 0.6186(10) 0.6635(6) 0.4949(10) 0.167(11) Uani 0.635(9) 1 d D U P . .
H5A_32 H 0.596518 0.651994 0.482127 0.251 Uiso 0.635(9) 1 calc R U P . .
H5B_32 H 0.606349 0.676263 0.516825 0.251 Uiso 0.635(9) 1 calc R U P . .
H5C_32 H 0.639199 0.652234 0.510849 0.251 Uiso 0.635(9) 1 calc R U P . .
O1_33 O 0.5716(5) 0.6225(3) 0.2795(6) 0.091(5) Uani 0.565(8) 1 d D U P . .
C1_33 C 0.5439(6) 0.6076(3) 0.2613(8) 0.082(5) Uani 0.565(8) 1 d D U P . .
C2_33 C 0.5511(7) 0.5803(3) 0.2416(9) 0.093(5) Uani 0.565(8) 1 d D U P . .
H2A_33 H 0.555780 0.566977 0.266517 0.111 Uiso 0.565(8) 1 calc R U P . .
H2B_33 H 0.575607 0.580313 0.220790 0.111 Uiso 0.565(8) 1 calc R U P . .
C3_33 C 0.5108(7) 0.5739(4) 0.2148(9) 0.093(5) Uani 0.565(8) 1 d D U P . .
H3A_33 H 0.517088 0.569973 0.182024 0.111 Uiso 0.565(8) 1 calc R U P . .
H3B_33 H 0.496209 0.558312 0.228512 0.111 Uiso 0.565(8) 1 calc R U P . .
C4_33 C 0.4850(6) 0.5989(3) 0.2190(8) 0.083(5) Uani 0.565(8) 1 d D U P . .
H4A_33 H 0.479153 0.606422 0.188027 0.100 Uiso 0.565(8) 1 calc R U P . .
H4B_33 H 0.458069 0.594694 0.234140 0.100 Uiso 0.565(8) 1 calc R U P . .
N1_33 N 0.5073(5) 0.6178(3) 0.2456(6) 0.074(4) Uani 0.565(8) 1 d D U P . .
C5_33 C 0.4920(7) 0.6442(3) 0.2601(8) 0.077(6) Uani 0.565(8) 1 d D U P . .
H5A_33 H 0.505293 0.658202 0.241391 0.116 Uiso 0.565(8) 1 calc R U P . .
H5B_33 H 0.498775 0.647051 0.292740 0.116 Uiso 0.565(8) 1 calc R U P . .
H5C_33 H 0.461677 0.644957 0.255898 0.116 Uiso 0.565(8) 1 calc R U P . .
O1_34 O 0.5087(4) 1.0839(3) 0.4885(5) 0.128(4) Uani 1 1 d D U . . .
C1_34 C 0.5048(6) 1.1085(3) 0.4941(6) 0.110(4) Uani 1 1 d D U . . .
C2_34 C 0.5079(5) 1.1228(3) 0.5384(5) 0.096(4) Uani 1 1 d D U . . .
H2A_34 H 0.533561 1.117435 0.555167 0.115 Uiso 1 1 calc R U . . .
H2B_34 H 0.483415 1.118965 0.558124 0.115 Uiso 1 1 calc R U . . .
C3_34 C 0.5095(6) 1.1524(3) 0.5255(6) 0.112(4) Uani 1 1 d D U . . .
H3A_34 H 0.488677 1.162708 0.543503 0.134 Uiso 1 1 calc R U . . .
H3B_34 H 0.537563 1.159889 0.531664 0.134 Uiso 1 1 calc R U . . .
C4_34 C 0.4996(7) 1.1536(3) 0.4747(6) 0.124(4) Uani 1 1 d D U . . .
H4A_34 H 0.471058 1.160573 0.469449 0.149 Uiso 1 1 calc R U . . .
H4B_34 H 0.519816 1.165179 0.458168 0.149 Uiso 1 1 calc R U . . .
N1_34 N 0.5031(5) 1.1258(3) 0.4597(5) 0.120(4) Uani 1 1 d D U . . .
C5_34 C 0.4995(6) 1.1184(4) 0.4117(6) 0.131(6) Uani 1 1 d D U . . .
H5A_34 H 0.471695 1.123300 0.400290 0.196 Uiso 1 1 calc R U . . .
H5B_34 H 0.503528 1.098920 0.408419 0.196 Uiso 1 1 calc R U . . .
H5C_34 H 0.520777 1.127920 0.393692 0.196 Uiso 1 1 calc R U . . .
O1_35 O 0.4952(5) 0.5816(3) -0.0140(6) 0.164(6) Uani 1 1 d D U . . .
C1_35 C 0.4934(8) 0.5572(4) -0.0075(7) 0.143(5) Uani 1 1 d D U . . .
C2_35 C 0.4961(7) 0.5424(4) 0.0378(6) 0.144(5) Uani 1 1 d D U . . .
H2A_35 H 0.471223 0.545975 0.057054 0.173 Uiso 1 1 calc R U . . .
H2B_35 H 0.521425 0.547839 0.055114 0.173 Uiso 1 1 calc R U . . .
C3_35 C 0.4984(8) 0.5126(4) 0.0237(7) 0.156(6) Uani 1 1 d D U . . .
H3A_35 H 0.524575 0.504505 0.035208 0.187 Uiso 1 1 calc R U . . .
H3B_35 H 0.474554 0.502647 0.037146 0.187 Uiso 1 1 calc R U . . .
C4_35 C 0.4969(8) 0.5111(4) -0.0277(7) 0.163(6) Uani 1 1 d D U . . .
H4A_35 H 0.522823 0.503133 -0.040171 0.195 Uiso 1 1 calc R U . . .
H4B_35 H 0.472726 0.500289 -0.038144 0.195 Uiso 1 1 calc R U . . .
N1_35 N 0.4926(6) 0.5391(4) -0.0419(6) 0.154(5) Uani 1 1 d D U . . .
C5_35 C 0.4957(8) 0.5475(6) -0.0897(7) 0.187(9) Uani 1 1 d D U . . .
H5A_35 H 0.498398 0.531526 -0.109483 0.281 Uiso 1 1 calc R U . . .
H5B_35 H 0.520286 0.558986 -0.093656 0.281 Uiso 1 1 calc R U . . .
H5C_35 H 0.470565 0.557496 -0.098400 0.281 Uiso 1 1 calc R U . . .
O1_36 O 0.4864(4) 0.7492(3) 0.4885(5) 0.123(4) Uani 1 1 d D U . . .
C1_36 C 0.4881(6) 0.7740(3) 0.4940(6) 0.112(4) Uani 1 1 d D U . . .
C2_36 C 0.4879(6) 0.7884(3) 0.5384(5) 0.111(4) Uani 1 1 d D U . . .
H2A_36 H 0.512450 0.783220 0.557243 0.134 Uiso 1 1 calc R U . . .
H2B_36 H 0.462238 0.784208 0.556013 0.134 Uiso 1 1 calc R U . . .
C3_36 C 0.4896(6) 0.8183(3) 0.5261(6) 0.118(4) Uani 1 1 d D U . . .
H3A_36 H 0.462772 0.827173 0.533530 0.142 Uiso 1 1 calc R U . . .
H3B_36 H 0.512260 0.827392 0.543270 0.142 Uiso 1 1 calc R U . . .
C4_36 C 0.4977(7) 0.8190(3) 0.4755(6) 0.128(5) Uani 1 1 d D U . . .
H4A_36 H 0.478504 0.831704 0.459980 0.154 Uiso 1 1 calc R U . . .
H4B_36 H 0.526834 0.824542 0.469174 0.154 Uiso 1 1 calc R U . . .
N1_36 N 0.4905(5) 0.7919(3) 0.4601(5) 0.123(4) Uani 1 1 d D U . . .
C5_36 C 0.4957(7) 0.7854(5) 0.4128(6) 0.145(7) Uani 1 1 d D U . . .
H5A_36 H 0.476068 0.795910 0.394186 0.217 Uiso 1 1 calc R U . . .
H5B_36 H 0.490323 0.766121 0.408182 0.217 Uiso 1 1 calc R U . . .
H5C_36 H 0.524344 0.789549 0.403316 0.217 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O37A_9 2.281(16) . ?
Ca1 O161_5 2.312(13) 2_664 ?
Ca1 O362_7 2.328(7) . ?
Ca1 O1_13 2.353(14) . ?
Ca1 O162_8 2.373(7) . ?
Ca1 O37B_9 2.464(16) . ?
Ca1 O1_10 2.561(12) 2_665 ?
Ca1 O2_10 2.612(12) 2_665 ?
Ca1 C1_10 2.990(12) 2_665 ?
Ca1 C36A_9 3.23(2) . ?
Ca1 Ca2 3.742(3) 2_664 ?
Ca1 Ca10 3.777(3) 2_665 ?
Ca2 O1_14 2.340(17) . ?
Ca2 O2_10 2.343(10) 1_556 ?
Ca2 O162_5 2.351(9) . ?
Ca2 O161_7 2.353(9) 1_556 ?
Ca2 O162_4 2.363(7) . ?
Ca2 O161_8 2.449(7) 2_665 ?
Ca2 O162_8 2.753(7) 2_665 ?
Ca2 O161_5 2.92(2) . ?
Ca2 C16_8 2.948(10) 2_665 ?
Ca2 C16_5 2.956(17) . ?
Ca2 Ca3 3.695(3) . ?
Ca3 O1_16 2.342(6) . ?
Ca3 O1_15 2.342(6) . ?
Ca3 O161_6 2.354(7) . ?
Ca3 O262_2 2.366(7) 4_645 ?
Ca3 O162_7 2.375(8) 1_556 ?
Ca3 O161_8 2.464(7) 2_665 ?
Ca3 O161_4 2.485(6) . ?
Ca3 O162_4 2.545(6) . ?
Ca3 C16_4 2.861(8) . ?
Ca3 O161_7 2.999(11) 1_556 ?
Ca3 C16_7 3.068(15) 1_556 ?
Ca4 O1_17 2.336(7) . ?
Ca4 O162_6 2.338(8) . ?
Ca4 O161_4 2.383(7) . ?
Ca4 O262_1 2.391(7) 4_645 ?
Ca4 O262_9 2.430(6) 4_655 ?
Ca4 O261_2 2.507(6) 4_645 ?
Ca4 O262_2 2.529(7) 4_645 ?
Ca4 C26_2 2.898(8) 4_645 ?
Ca4 O261_1 2.973(8) 4_645 ?
Ca4 C26_1 3.025(11) 4_645 ?
Ca4 Ca5 3.674(3) 4_645 ?
Ca5 O1_12 2.255(11) . ?
Ca5 O261_1 2.326(7) . ?
Ca5 O1_18 2.336(10) . ?
Ca5 O261_2 2.353(6) . ?
Ca5 O362_3 2.397(6) 1_554 ?
Ca5 O262_9 2.482(6) 1_565 ?
Ca5 O361_3 2.627(8) 1_554 ?
Ca5 O261_9 2.735(7) 1_565 ?
Ca5 C36_3 2.857(10) 1_554 ?
Ca5 C26_9 2.963(9) 1_565 ?
Ca5 Ca6 3.702(3) 2_674 ?
Ca6 O361_1 2.294(9) . ?
Ca6 O362_5 2.332(7) . ?
Ca6 O261_9 2.348(7) 2_665 ?
Ca6 O1_19 2.351(11) . ?
Ca6 O361_3 2.352(7) 2_674 ?
Ca6 O2_12 2.460(10) 2_675 ?
Ca6 O1_12 2.830(12) 2_675 ?
Ca6 C1_12 3.032(11) 2_675 ?
Ca6 Ca7 3.846(3) . ?
Ca7 O162_3 2.265(10) . ?
Ca7 O362_1 2.274(9) . ?
Ca7 O261_6 2.384(7) 4_655 ?
Ca7 O2_12 2.395(8) 2_675 ?
Ca7 O361_5 2.488(7) . ?
Ca7 O362_5 2.738(8) . ?
Ca7 C36_5 2.974(9) . ?
Ca7 Ca8 3.785(3) . ?
Ca8 O1_21 2.325(6) . ?
Ca8 O1_20 2.325(6) . ?
Ca8 O361_4 2.336(6) . ?
Ca8 O162_2 2.352(7) . ?
Ca8 O161_3 2.367(8) . ?
Ca8 O361_5 2.398(7) . ?
Ca8 O262_6 2.467(6) 4_655 ?
Ca8 O261_6 2.568(6) 4_655 ?
Ca8 C26_6 2.888(9) 4_655 ?
Ca8 Ca9 3.794(3) . ?
Ca9 O1_22 2.321(6) 4_655 ?
Ca9 O161_2 2.333(7) . ?
Ca9 O262_6 2.350(6) 4_655 ?
Ca9 O262_8 2.373(9) 3_566 ?
Ca9 O361_7 2.395(7) 4_655 ?
Ca9 O361_4 2.505(6) . ?
Ca9 O362_4 2.532(6) . ?
Ca9 C36_4 2.898(8) . ?
Ca9 C26_8 3.062(14) 3_566 ?
Ca9 O261_8 3.072(11) 3_566 ?
Ca9 Ca10 3.702(3) 3_566 ?
Ca10 O36B_9 2.291(15) 2_664 ?
Ca10 O261_8 2.293(9) . ?
Ca10 O36A_9 2.308(19) 2_664 ?
Ca10 O1_10 2.342(10) . ?
Ca10 O362_4 2.345(7) 3_464 ?
Ca10 O361_7 2.485(7) 2_664 ?
Ca10 O362_7 2.662(7) 2_664 ?
Ca10 O37B_9 2.67(2) 2_664 ?
Ca10 C36B_9 2.87(2) 2_664 ?
Ca10 C36_7 2.952(9) 2_664 ?
Ca11 O262_7 2.289(9) . ?
Ca11 O1_23 2.301(12) . ?
Ca11 O261_3 2.314(7) 1_554 ?
Ca11 O162_1 2.347(7) 2_674 ?
Ca11 O361_8 2.370(7) . ?
Ca11 O1_11 2.475(11) 2_665 ?
Ca11 O2_11 2.792(12) 2_665 ?
Ca11 C1_11 2.983(11) 2_665 ?
Ca11 Ca12 3.725(3) 2_665 ?
Ca11 Ca15 3.839(3) . ?
Ca12 O2_11 2.252(10) . ?
Ca12 O162_9 2.320(7) . ?
Ca12 O1_25 2.321(12) . ?
Ca12 O1_24 2.321(12) . ?
Ca12 O362_8 2.366(8) 2_664 ?
Ca12 O362_2 2.367(7) 4_644 ?
Ca12 O161_1 2.485(6) 1_544 ?
Ca12 O361_8 2.693(9) 2_664 ?
Ca12 O162_1 2.701(7) 1_544 ?
Ca12 C36_8 2.871(12) 2_664 ?
Ca12 C16_1 2.969(9) 1_544 ?
Ca12 Ca13 3.665(3) 4_643 ?
Ca13 O1_27 2.324(6) . ?
Ca13 O1_26 2.324(6) . ?
Ca13 O262_4 2.333(7) . ?
Ca13 O361_6 2.378(6) 1_556 ?
Ca13 O161_9 2.383(7) 4_656 ?
Ca13 O161_1 2.419(6) 4_645 ?
Ca13 O362_2 2.511(6) 1_556 ?
Ca13 O361_2 2.548(6) 1_556 ?
Ca13 C36_2 2.907(8) 1_556 ?
Ca13 O162_9 2.966(8) 4_656 ?
Ca13 C16_9 3.043(11) 4_656 ?
Ca14 O361_2 2.349(6) 1_556 ?
Ca14 O1_29 2.354(6) . ?
Ca14 O1_28 2.354(6) . ?
Ca14 O261_4 2.357(7) . ?
Ca14 O261_5 2.388(8) 1_556 ?
Ca14 O262_3 2.416(7) . ?
Ca14 O361_6 2.482(6) 1_556 ?
Ca14 O362_6 2.573(6) 1_556 ?
Ca14 C36_6 2.904(8) 1_556 ?
Ca14 Ca15 3.775(3) 1_556 ?
Ca15 O262_5 2.256(11) . ?
Ca15 O261_7 2.300(10) . ?
Ca15 O1_11 2.339(9) 2_665 ?
Ca15 O362_6 2.342(8) . ?
Ca15 O262_3 2.450(7) 1_554 ?
Ca15 O261_3 2.807(8) 1_554 ?
Ca15 C26_3 2.992(8) 1_554 ?
C1_1 C6_1 1.371(14) . ?
C1_1 C2_1 1.376(15) . ?
C1_1 C10_1 1.484(12) . ?
C6_1 F4_1 1.359(12) . ?
C6_1 C5_1 1.408(14) . ?
C5_1 C4_1 1.386(16) . ?
C5_1 C30_1 1.514(15) . ?
C4_1 F6_1 1.378(12) . ?
C4_1 C3_1 1.389(15) . ?
C3_1 C2_1 1.378(15) . ?
C3_1 C20_1 1.488(17) . ?
C2_1 F2_1 1.342(11) . ?
C10_1 C15_1 1.365(14) . ?
C10_1 C11_1 1.410(13) . ?
C11_1 C12_1 1.417(12) . ?
C12_1 C13_1 1.379(13) . ?
C13_1 C14_1 1.371(12) . ?
C13_1 C16_1 1.483(12) . ?
C14_1 C15_1 1.359(13) . ?
C16_1 O162_1 1.257(11) . ?
C16_1 O161_1 1.295(10) . ?
C20_1 C25_1 1.387(16) . ?
C20_1 C21_1 1.456(16) . ?
C21_1 C22_1 1.321(14) . ?
C22_1 C23_1 1.440(13) . ?
C23_1 C24_1 1.349(15) . ?
C23_1 C26_1 1.513(14) . ?
C24_1 C25_1 1.363(16) . ?
C26_1 O262_1 1.239(13) . ?
C26_1 O261_1 1.261(13) . ?
C30_1 C35_1 1.349(17) . ?
C30_1 C31_1 1.379(17) . ?
C31_1 C32_1 1.431(15) . ?
C32_1 C33_1 1.497(19) . ?
C33_1 C34_1 1.35(2) . ?
C33_1 C36_1 1.544(18) . ?
C34_1 C35_1 1.339(16) . ?
C36_1 O362_1 1.191(19) . ?
C36_1 O361_1 1.318(19) . ?
C1_2 C2_2 1.340(11) . ?
C1_2 C6_2 1.369(11) . ?
C1_2 C10_2 1.523(13) . ?
C6_2 F4_2 1.382(9) . ?
C6_2 C5_2 1.393(12) . ?
C5_2 C4_2 1.398(11) . ?
C5_2 C30_2 1.496(11) . ?
C4_2 F6_2 1.333(10) . ?
C4_2 C3_2 1.398(11) . ?
C3_2 C2_2 1.417(12) . ?
C3_2 C20_2 1.484(11) . ?
C2_2 F2_2 1.388(9) . ?
C10_2 C15_2 1.351(13) . ?
C10_2 C11_2 1.372(13) . ?
C11_2 C12_2 1.392(14) . ?
C12_2 C13_2 1.404(12) . ?
C13_2 C14_2 1.374(13) . ?
C13_2 C16_2 1.533(12) . ?
C14_2 C15_2 1.386(14) . ?
C16_2 O162_2 1.236(11) . ?
C16_2 O161_2 1.272(11) . ?
C20_2 C21_2 1.402(11) . ?
C20_2 C25_2 1.430(12) . ?
C21_2 C22_2 1.366(11) . ?
C22_2 C23_2 1.423(12) . ?
C23_2 C24_2 1.428(12) . ?
C23_2 C26_2 1.484(11) . ?
C24_2 C25_2 1.377(12) . ?
C26_2 O262_2 1.273(10) . ?
C26_2 O261_2 1.286(10) . ?
C30_2 C35_2 1.390(12) . ?
C30_2 C31_2 1.411(13) . ?
C31_2 C32_2 1.402(12) . ?
C32_2 C33_2 1.381(12) . ?
C33_2 C34_2 1.403(12) . ?
C33_2 C36_2 1.482(11) . ?
C34_2 C35_2 1.365(11) . ?
C36_2 O362_2 1.243(10) . ?
C36_2 O361_2 1.288(10) . ?
C1_3 C6_3 1.365(14) . ?
C1_3 C2_3 1.383(12) . ?
C1_3 C10_3 1.484(14) . ?
C6_3 F4_3 1.344(10) . ?
C6_3 C5_3 1.396(15) . ?
C5_3 C4_3 1.391(13) . ?
C5_3 C30_3 1.500(14) . ?
C4_3 F6_3 1.340(12) . ?
C4_3 C3_3 1.409(13) . ?
C3_3 C2_3 1.412(13) . ?
C3_3 C20_3 1.482(12) . ?
C2_3 F2_3 1.354(10) . ?
C10_3 C15_3 1.353(15) . ?
C10_3 C11_3 1.433(15) . ?
C11_3 C12_3 1.369(15) . ?
C12_3 C13_3 1.423(16) . ?
C13_3 C14_3 1.409(18) . ?
C13_3 C16_3 1.525(16) . ?
C14_3 C15_3 1.346(18) . ?
C16_3 O162_3 1.232(16) . ?
C16_3 O161_3 1.238(15) . ?
C20_3 C21_3 1.353(12) . ?
C20_3 C25_3 1.362(14) . ?
C21_3 C22_3 1.398(11) . ?
C22_3 C23_3 1.428(12) . ?
C23_3 C24_3 1.357(13) . ?
C23_3 C26_3 1.498(11) . ?
C24_3 C25_3 1.412(13) . ?
C26_3 O261_3 1.242(11) . ?
C26_3 O262_3 1.262(11) . ?
C30_3 C31_3 1.297(16) . ?
C30_3 C35_3 1.423(14) . ?
C31_3 C32_3 1.456(14) . ?
C32_3 C33_3 1.360(14) . ?
C33_3 C34_3 1.398(16) . ?
C33_3 C36_3 1.455(14) . ?
C34_3 C35_3 1.382(14) . ?
C36_3 O362_3 1.234(12) . ?
C36_3 O361_3 1.274(11) . ?
C1_4 C6_4 1.364(11) . ?
C1_4 C2_4 1.398(13) . ?
C1_4 C10_4 1.484(11) . ?
C6_4 F4_4 1.351(10) . ?
C6_4 C5_4 1.396(11) . ?
C5_4 C4_4 1.411(13) . ?
C5_4 C30_4 1.516(11) . ?
C4_4 C3_4 1.363(12) . ?
C4_4 F6_4 1.380(9) . ?
C3_4 C2_4 1.408(12) . ?
C3_4 C20_4 1.472(12) . ?
C2_4 F2_4 1.359(10) . ?
C10_4 C11_4 1.386(12) . ?
C10_4 C15_4 1.413(13) . ?
C11_4 C12_4 1.359(12) . ?
C12_4 C13_4 1.412(13) . ?
C13_4 C14_4 1.390(11) . ?
C13_4 C16_4 1.514(11) . ?
C14_4 C15_4 1.395(11) . ?
C16_4 O162_4 1.235(11) . ?
C16_4 O161_4 1.249(11) . ?
C20_4 C25_4 1.379(16) . ?
C20_4 C21_4 1.394(15) . ?
C21_4 C22_4 1.409(17) . ?
C22_4 C23_4 1.358(14) . ?
C23_4 C24_4 1.326(15) . ?
C23_4 C26_4 1.521(12) . ?
C24_4 C25_4 1.385(18) . ?
C26_4 O261_4 1.212(11) . ?
C26_4 O262_4 1.289(11) . ?
C30_4 C35_4 1.358(12) . ?
C30_4 C31_4 1.417(15) . ?
C31_4 C32_4 1.365(12) . ?
C32_4 C33_4 1.351(13) . ?
C33_4 C34_4 1.414(13) . ?
C33_4 C36_4 1.502(11) . ?
C34_4 C35_4 1.378(11) . ?
C36_4 O362_4 1.261(11) . ?
C36_4 O361_4 1.263(10) . ?
C1_5 C2_5 1.406(17) . ?
C1_5 C6_5 1.419(13) . ?
C1_5 C10_5 1.493(15) . ?
C6_5 F4_5 1.330(13) . ?
C6_5 C5_5 1.376(14) . ?
C5_5 C4_5 1.437(14) . ?
C5_5 C30_5 1.453(12) . ?
C4_5 F6_5 1.364(12) . ?
C4_5 C3_5 1.389(14) . ?
C3_5 C2_5 1.308(17) . ?
C3_5 C20_5 1.450(17) . ?
C2_5 F2_5 1.367(12) . ?
C10_5 C15_5 1.309(17) . ?
C10_5 C11_5 1.431(15) . ?
C11_5 C12_5 1.401(17) . ?
C12_5 C13_5 1.275(18) . ?
C13_5 C14_5 1.397(17) . ?
C13_5 C16_5 1.492(19) . ?
C14_5 C15_5 1.479(17) . ?
C16_5 O161_5 1.138(18) . ?
C16_5 O162_5 1.306(19) . ?
C20_5 C21_5 1.373(17) . ?
C20_5 C25_5 1.449(16) . ?
C21_5 C22_5 1.40(2) . ?
C22_5 C23_5 1.44(2) . ?
C23_5 C24_5 1.454(16) . ?
C23_5 C26_5 1.472(18) . ?
C24_5 C25_5 1.424(16) . ?
C26_5 O261_5 1.206(16) . ?
C26_5 O262_5 1.258(17) . ?
C30_5 C31_5 1.400(14) . ?
C30_5 C35_5 1.438(13) . ?
C31_5 C32_5 1.407(13) . ?
C32_5 C33_5 1.370(13) . ?
C33_5 C34_5 1.412(12) . ?
C33_5 C36_5 1.487(12) . ?
C34_5 C35_5 1.382(12) . ?
C36_5 O361_5 1.201(11) . ?
C36_5 O362_5 1.284(11) . ?
C1_6 C2_6 1.383(12) . ?
C1_6 C6_6 1.384(12) . ?
C1_6 C10_6 1.496(13) . ?
C6_6 F4_6 1.354(9) . ?
C6_6 C5_6 1.403(13) . ?
C5_6 C4_6 1.406(11) . ?
C5_6 C30_6 1.482(11) . ?
C4_6 F6_6 1.350(10) . ?
C4_6 C3_6 1.389(11) . ?
C3_6 C2_6 1.401(13) . ?
C3_6 C20_6 1.508(12) . ?
C2_6 F2_6 1.350(10) . ?
C10_6 C11B_6 1.38(3) . ?
C10_6 C15A_6 1.38(2) . ?
C10_6 C11A_6 1.41(2) . ?
C10_6 C15B_6 1.41(2) . ?
C11A_6 C12A_6 1.40(3) . ?
C12A_6 C13_6 1.41(2) . ?
C14A_6 C13_6 1.40(2) . ?
C14A_6 C15A_6 1.41(2) . ?
C11B_6 C12B_6 1.22(4) . ?
C12B_6 C13_6 1.50(3) . ?
C14B_6 C13_6 1.35(3) . ?
C14B_6 C15B_6 1.39(3) . ?
C13_6 C16_6 1.526(13) . ?
C16_6 O161_6 1.224(11) . ?
C16_6 O162_6 1.263(12) . ?
C20_6 C21_6 1.377(13) . ?
C20_6 C25_6 1.410(13) . ?
C21_6 C22_6 1.368(12) . ?
C22_6 C23_6 1.437(14) . ?
C23_6 C24_6 1.363(12) . ?
C23_6 C26_6 1.502(12) . ?
C24_6 C25_6 1.374(12) . ?
C26_6 O261_6 1.234(12) . ?
C26_6 O262_6 1.251(11) . ?
C30_6 C31_6 1.380(13) . ?
C30_6 C35_6 1.384(12) . ?
C31_6 C32_6 1.384(12) . ?
C32_6 C33_6 1.381(12) . ?
C33_6 C34_6 1.436(13) . ?
C33_6 C36_6 1.474(11) . ?
C34_6 C35_6 1.391(12) . ?
C36_6 O362_6 1.238(12) . ?
C36_6 O361_6 1.280(11) . ?
C1_7 C2_7 1.389(18) . ?
C1_7 C6_7 1.426(16) . ?
C1_7 C10_7 1.450(18) . ?
C6_7 F4_7 1.325(12) . ?
C6_7 C5_7 1.415(16) . ?
C5_7 C4_7 1.404(15) . ?
C5_7 C30_7 1.480(14) . ?
C4_7 F6_7 1.340(13) . ?
C4_7 C3_7 1.414(15) . ?
C3_7 C2_7 1.412(19) . ?
C3_7 C20_7 1.430(17) . ?
C2_7 F2_7 1.382(14) . ?
C10_7 C15_7 1.402(17) . ?
C10_7 C11_7 1.44(2) . ?
C11_7 C12_7 1.43(2) . ?
C12_7 C13_7 1.377(18) . ?
C13_7 C14_7 1.391(15) . ?
C13_7 C16_7 1.492(17) . ?
C14_7 C15_7 1.400(15) . ?
C16_7 O162_7 1.218(15) . ?
C16_7 O161_7 1.257(15) . ?
C20_7 C25_7 1.28(2) . ?
C20_7 C21_7 1.416(19) . ?
C21_7 C22_7 1.344(18) . ?
C22_7 C23_7 1.29(2) . ?
C23_7 C24_7 1.45(2) . ?
C23_7 C26_7 1.509(17) . ?
C24_7 C25_7 1.462(17) . ?
C26_7 O261_7 1.228(18) . ?
C26_7 O262_7 1.243(17) . ?
C30_7 C31_7 1.357(16) . ?
C30_7 C35_7 1.404(14) . ?
C31_7 C32_7 1.382(15) . ?
C32_7 C33_7 1.301(14) . ?
C33_7 C34_7 1.397(13) . ?
C33_7 C36_7 1.469(12) . ?
C34_7 C35_7 1.390(12) . ?
C36_7 O362_7 1.259(11) . ?
C36_7 O361_7 1.266(10) . ?
C1_8 C2_8 1.389(15) . ?
C1_8 C6_8 1.439(14) . ?
C1_8 C10_8 1.469(13) . ?
C6_8 F4_8 1.319(13) . ?
C6_8 C5_8 1.414(14) . ?
C5_8 C4_8 1.328(16) . ?
C5_8 C30_8 1.495(15) . ?
C4_8 F6_8 1.365(12) . ?
C4_8 C3_8 1.412(15) . ?
C3_8 C2_8 1.372(14) . ?
C3_8 C20_8 1.467(16) . ?
C2_8 F2_8 1.321(12) . ?
C10_8 C11_8 1.361(13) . ?
C10_8 C15_8 1.428(14) . ?
C11_8 C12_8 1.438(12) . ?
C12_8 C13_8 1.405(13) . ?
C13_8 C14_8 1.392(12) . ?
C13_8 C16_8 1.478(12) . ?
C14_8 C15_8 1.380(13) . ?
C16_8 O161_8 1.253(11) . ?
C16_8 O162_8 1.271(11) . ?
C20_8 C25_8 1.386(17) . ?
C20_8 C21_8 1.424(16) . ?
C21_8 C22_8 1.451(14) . ?
C22_8 C23_8 1.321(14) . ?
C23_8 C24_8 1.388(17) . ?
C23_8 C26_8 1.510(16) . ?
C24_8 C25_8 1.30(2) . ?
C26_8 O261_8 1.228(13) . ?
C26_8 O262_8 1.269(15) . ?
C30_8 C35_8 1.390(14) . ?
C30_8 C31_8 1.403(17) . ?
C31_8 C32_8 1.427(16) . ?
C32_8 C33_8 1.350(15) . ?
C33_8 C34_8 1.361(16) . ?
C33_8 C36_8 1.535(15) . ?
C34_8 C35_8 1.372(15) . ?
C36_8 O361_8 1.197(13) . ?
C36_8 O362_8 1.312(16) . ?
C1_9 C2_9 1.328(14) . ?
C1_9 C6_9 1.393(16) . ?
C1_9 C10_9 1.562(16) . ?
C6_9 C5_9 1.337(17) . ?
C6_9 F4_9 1.359(11) . ?
C5_9 C4_9 1.424(14) . ?
C5_9 C30A_9 1.43(3) . ?
C5_9 C30B_9 1.61(3) . ?
C4_9 C3_9 1.348(14) . ?
C4_9 F6_9 1.383(12) . ?
C3_9 C2_9 1.402(15) . ?
C3_9 C20_9 1.462(13) . ?
C2_9 F2_9 1.326(12) . ?
C10_9 C15_9 1.380(15) . ?
C10_9 C11_9 1.391(15) . ?
C11_9 C12_9 1.390(14) . ?
C12_9 C13_9 1.401(13) . ?
C13_9 C14_9 1.378(16) . ?
C13_9 C16_9 1.451(14) . ?
C14_9 C15_9 1.382(17) . ?
C16_9 O161_9 1.234(12) . ?
C16_9 O162_9 1.280(12) . ?
C20_9 C21_9 1.389(13) . ?
C20_9 C25_9 1.399(15) . ?
C21_9 C22_9 1.441(12) . ?
C22_9 C23_9 1.419(13) . ?
C23_9 C24_9 1.378(12) . ?
C23_9 C26_9 1.492(12) . ?
C24_9 C25_9 1.366(13) . ?
C26_9 O262_9 1.264(10) . ?
C26_9 O261_9 1.285(11) . ?
C30A_9 C35A_9 1.29(5) . ?
C30A_9 C31A_9 1.58(4) . ?
C31A_9 C32A_9 1.35(4) . ?
C32A_9 C33A_9 1.32(4) . ?
C33A_9 C34A_9 1.49(3) . ?
C33A_9 C36A_9 1.53(2) . ?
C36A_9 O36A_9 1.26(2) . ?
C36A_9 O37A_9 1.274(19) . ?
C34A_9 C35A_9 1.33(5) . ?
C30B_9 C31B_9 1.36(4) . ?
C30B_9 C35B_9 1.43(5) . ?
C31B_9 C32B_9 1.42(4) . ?
C32B_9 C33B_9 1.23(3) . ?
C33B_9 C34B_9 1.34(3) . ?
C33B_9 C36B_9 1.50(2) . ?
C36B_9 O37B_9 1.263(19) . ?
C36B_9 O36B_9 1.29(2) . ?
C34B_9 C35B_9 1.52(4) . ?
O1_10 C1_10 1.176(13) . ?
O2_10 C1_10 1.165(13) . ?
C1_10 C2_10 1.520(17) . ?
O1_11 C1_11 1.175(13) . ?
O2_11 C1_11 1.202(13) . ?
C1_11 C2_11 1.519(17) . ?
O1_12 C1_12 1.218(13) . ?
O2_12 C1_12 1.169(12) . ?
C1_12 C2_12 1.509(17) . ?
O1_13 C1_13 1.314(18) . ?
C1_13 N1_13 1.377(19) . ?
C1_13 C2_13 1.551(19) . ?
C2_13 C3_13 1.58(2) . ?
C3_13 C4_13 1.513(19) . ?
C4_13 N1_13 1.510(18) . ?
N1_13 C5_13 1.486(18) . ?
O1_14 C1_14 1.333(18) . ?
C1_14 N1_14 1.311(19) . ?
C1_14 C2_14 1.53(2) . ?
C2_14 C3_14 1.403(19) . ?
C3_14 C4_14 1.55(2) . ?
C4_14 N1_14 1.46(2) . ?
N1_14 C5_14 1.500(19) . ?
O1_15 C1_15 1.204(12) . ?
C1_15 N1_15 1.314(14) . ?
C1_15 C2_15 1.475(16) . ?
C2_15 C3_15 1.503(15) . ?
C3_15 C4_15 1.519(17) . ?
C4_15 N1_15 1.431(14) . ?
N1_15 C5_15 1.479(17) . ?
O1_16 C1_16 1.25(2) . ?
C1_16 N1_16 1.34(2) . ?
C1_16 C2_16 1.49(2) . ?
C2_16 C3_16 1.52(2) . ?
C3_16 C4_16 1.52(2) . ?
C4_16 N1_16 1.47(2) . ?
N1_16 C5_16 1.47(2) . ?
O1_17 C1_17 1.210(11) . ?
C1_17 N1_17 1.299(14) . ?
C1_17 C2_17 1.460(15) . ?
C2_17 C3_17 1.483(15) . ?
C3_17 C4_17 1.468(16) . ?
C4_17 N1_17 1.397(13) . ?
N1_17 C5_17 1.435(16) . ?
O1_18 C1_18 1.190(15) . ?
C1_18 N1_18 1.258(17) . ?
C1_18 C2_18 1.538(18) . ?
C2_18 C3_18 1.432(18) . ?
C3_18 C4_18 1.527(19) . ?
C4_18 N1_18 1.394(17) . ?
N1_18 C5_18 1.421(17) . ?
O1_19 C1_19 1.204(14) . ?
C1_19 N1_19 1.312(15) . ?
C1_19 C2_19 1.465(16) . ?
C2_19 C3_19 1.471(17) . ?
C3_19 C4_19 1.504(16) . ?
C4_19 N1_19 1.439(15) . ?
N1_19 C5_19 1.420(14) . ?
O1_20 C1_20 1.238(14) . ?
C1_20 N1_20 1.352(17) . ?
C1_20 C2_20 1.468(18) . ?
C2_20 C3_20 1.498(18) . ?
C3_20 C4_20 1.522(19) . ?
C4_20 N1_20 1.435(17) . ?
N1_20 C5_20 1.411(18) . ?
O1_21 C1_21 1.254(18) . ?
C1_21 N1_21 1.33(2) . ?
C1_21 C2_21 1.50(2) . ?
C2_21 C3_21 1.48(2) . ?
C3_21 C4_21 1.52(2) . ?
C4_21 N1_21 1.46(2) . ?
N1_21 C5_21 1.45(2) . ?
O1_22 C1_22 1.217(12) . ?
C1_22 N1_22 1.324(16) . ?
C1_22 C2_22 1.492(16) . ?
C2_22 C3_22 1.467(16) . ?
C3_22 C4_22 1.517(18) . ?
C4_22 N1_22 1.439(15) . ?
N1_22 C5_22 1.364(17) . ?
O1_23 C1_23 1.220(17) . ?
C1_23 N1_23 1.400(19) . ?
C1_23 C2_23 1.552(19) . ?
C2_23 C3_23 1.56(2) . ?
C3_23 C4_23 1.561(19) . ?
C4_23 N1_23 1.479(18) . ?
N1_23 C5_23 1.466(18) . ?
O1_24 C1_24 1.236(17) . ?
C1_24 N1_24 1.332(19) . ?
C1_24 C2_24 1.45(2) . ?
C2_24 C3_24 1.49(2) . ?
C3_24 C4_24 1.50(2) . ?
C4_24 N1_24 1.453(19) . ?
N1_24 C5_24 1.459(19) . ?
O1_25 C1_25 1.22(2) . ?
C1_25 N1_25 1.35(2) . ?
C1_25 C2_25 1.49(2) . ?
C2_25 C3_25 1.53(2) . ?
C3_25 C4_25 1.53(2) . ?
C4_25 N1_25 1.48(2) . ?
N1_25 C5_25 1.41(2) . ?
O1_26 C1_26 1.201(17) . ?
C1_26 N1_26 1.355(19) . ?
C1_26 C2_26 1.49(2) . ?
C2_26 C3_26 1.51(2) . ?
C3_26 C4_26 1.53(2) . ?
C4_26 N1_26 1.399(19) . ?
N1_26 C5_26 1.50(2) . ?
O1_27 C1_27 1.220(17) . ?
C1_27 N1_27 1.373(19) . ?
C1_27 C2_27 1.49(2) . ?
C2_27 C3_27 1.46(2) . ?
C3_27 C4_27 1.53(2) . ?
C4_27 N1_27 1.406(19) . ?
N1_27 C5_27 1.47(2) . ?
O1_28 C1_28 1.254(17) . ?
C1_28 N1_28 1.348(19) . ?
C1_28 C2_28 1.48(2) . ?
C2_28 C3_28 1.49(2) . ?
C3_28 C4_28 1.48(2) . ?
C4_28 N1_28 1.436(19) . ?
N1_28 C5_28 1.38(2) . ?
O1_29 C1_29 1.226(16) . ?
C1_29 N1_29 1.361(19) . ?
C1_29 C2_29 1.47(2) . ?
C2_29 C3_29 1.48(2) . ?
C3_29 C4_29 1.53(2) . ?
C4_29 N1_29 1.458(18) . ?
N1_29 C5_29 1.43(2) . ?
O1_30 C1_30 1.200(19) . ?
C1_30 N1_30 1.333(19) . ?
C1_30 C2_30 1.47(2) . ?
C2_30 C3_30 1.52(2) . ?
C3_30 C4_30 1.54(2) . ?
C4_30 N1_30 1.47(2) . ?
N1_30 C5_30 1.439(19) . ?
O1_31 C1_31 1.287(16) . ?
C1_31 N1_31 1.299(16) . ?
C1_31 C2_31 1.510(17) . ?
C2_31 C3_31 1.534(19) . ?
C3_31 C4_31 1.475(18) . ?
C4_31 N1_31 1.378(17) . ?
N1_31 C5_31 1.459(15) . ?
O1_32 C1_32 1.246(19) . ?
C1_32 N1_32 1.339(19) . ?
C1_32 C2_32 1.48(2) . ?
C2_32 C3_32 1.50(2) . ?
C3_32 C4_32 1.52(2) . ?
C4_32 N1_32 1.48(2) . ?
N1_32 C5_32 1.497(19) . ?
O1_33 C1_33 1.271(17) . ?
C1_33 N1_33 1.353(17) . ?
C1_33 C2_33 1.488(17) . ?
C2_33 C3_33 1.54(2) . ?
C3_33 C4_33 1.496(18) . ?
C4_33 N1_33 1.407(18) . ?
N1_33 C5_33 1.461(15) . ?
O1_34 C1_34 1.237(14) . ?
C1_34 N1_34 1.318(16) . ?
C1_34 C2_34 1.470(16) . ?
C2_34 C3_34 1.515(16) . ?
C3_34 C4_34 1.506(16) . ?
C4_34 N1_34 1.451(16) . ?
N1_34 C5_34 1.444(16) . ?
O1_35 C1_35 1.230(16) . ?
C1_35 N1_35 1.341(17) . ?
C1_35 C2_35 1.504(18) . ?
C2_35 C3_35 1.536(18) . ?
C3_35 C4_35 1.489(18) . ?
C4_35 N1_35 1.456(17) . ?
N1_35 C5_35 1.450(17) . ?
O1_36 C1_36 1.243(15) . ?
C1_36 N1_36 1.324(16) . ?
C1_36 C2_36 1.471(16) . ?
C2_36 C3_36 1.526(16) . ?
C3_36 C4_36 1.488(17) . ?
C4_36 N1_36 1.438(16) . ?
N1_36 C5_36 1.418(16) . ?

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
O37A_9 Ca1 O161_5 77.5(7) . 2_664 ?
O37A_9 Ca1 O362_7 96.8(5) . . ?
O161_5 Ca1 O362_7 172.1(5) 2_664 . ?
O37A_9 Ca1 O1_13 80.0(6) . . ?
O161_5 Ca1 O1_13 93.9(5) 2_664 . ?
O362_7 Ca1 O1_13 90.3(5) . . ?
O37A_9 Ca1 O162_8 152.8(5) . . ?
O161_5 Ca1 O162_8 83.0(5) 2_664 . ?
O362_7 Ca1 O162_8 104.2(2) . . ?
O1_13 Ca1 O162_8 82.8(5) . . ?
O161_5 Ca1 O37B_9 100.8(6) 2_664 . ?
O362_7 Ca1 O37B_9 72.0(4) . . ?
O1_13 Ca1 O37B_9 96.8(6) . . ?
O162_8 Ca1 O37B_9 176.2(4) . . ?
O37A_9 Ca1 O1_10 93.1(5) . 2_665 ?
O161_5 Ca1 O1_10 103.2(4) 2_664 2_665 ?
O362_7 Ca1 O1_10 71.5(3) . 2_665 ?
O1_13 Ca1 O1_10 159.7(5) . 2_665 ?
O162_8 Ca1 O1_10 109.7(3) . 2_665 ?
O37A_9 Ca1 O2_10 122.2(5) . 2_665 ?
O161_5 Ca1 O2_10 76.9(5) 2_664 2_665 ?
O362_7 Ca1 O2_10 102.3(3) . 2_665 ?
O1_13 Ca1 O2_10 152.2(5) . 2_665 ?
O162_8 Ca1 O2_10 70.2(3) . 2_665 ?
O1_10 Ca1 O2_10 45.5(3) 2_665 2_665 ?
O37A_9 Ca1 C1_10 108.0(5) . 2_665 ?
O161_5 Ca1 C1_10 89.4(4) 2_664 2_665 ?
O362_7 Ca1 C1_10 87.3(3) . 2_665 ?
O1_13 Ca1 C1_10 171.9(4) . 2_665 ?
O162_8 Ca1 C1_10 90.3(3) . 2_665 ?
O1_10 Ca1 C1_10 22.8(3) 2_665 2_665 ?
O2_10 Ca1 C1_10 22.7(3) 2_665 2_665 ?
O37A_9 Ca1 C36A_9 18.0(6) . . ?
O161_5 Ca1 C36A_9 88.6(6) 2_664 . ?
O362_7 Ca1 C36A_9 84.5(5) . . ?
O1_13 Ca1 C36A_9 93.1(6) . . ?
O162_8 Ca1 C36A_9 170.4(4) . . ?
O1_10 Ca1 C36A_9 76.8(5) 2_665 . ?
O2_10 Ca1 C36A_9 112.6(5) 2_665 . ?
C1_10 Ca1 C36A_9 94.4(5) 2_665 . ?
O37A_9 Ca1 Ca2 125.4(5) . 2_664 ?
O161_5 Ca1 Ca2 51.2(5) 2_664 2_664 ?
O362_7 Ca1 Ca2 131.9(2) . 2_664 ?
O1_13 Ca1 Ca2 116.4(5) . 2_664 ?
O162_8 Ca1 Ca2 47.26(17) . 2_664 ?
O1_10 Ca1 Ca2 83.1(2) 2_665 2_664 ?
O2_10 Ca1 Ca2 38.3(2) 2_665 2_664 ?
C1_10 Ca1 Ca2 60.5(2) 2_665 2_664 ?
C36A_9 Ca1 Ca2 129.1(5) . 2_664 ?
O37A_9 Ca1 Ca10 74.7(5) . 2_665 ?
O161_5 Ca1 Ca10 128.2(4) 2_664 2_665 ?
O362_7 Ca1 Ca10 44.23(18) . 2_665 ?
O1_13 Ca1 Ca10 122.4(5) . 2_665 ?
O162_8 Ca1 Ca10 132.5(2) . 2_665 ?
O1_10 Ca1 Ca10 37.5(2) 2_665 2_665 ?
O2_10 Ca1 Ca10 82.4(2) 2_665 2_665 ?
C1_10 Ca1 Ca10 60.1(2) 2_665 2_665 ?
C36A_9 Ca1 Ca10 56.9(4) . 2_665 ?
Ca2 Ca1 Ca10 120.51(8) 2_664 2_665 ?
O1_14 Ca2 O2_10 89.1(6) . 1_556 ?
O1_14 Ca2 O162_5 88.9(6) . . ?
O2_10 Ca2 O162_5 89.7(4) 1_556 . ?
O1_14 Ca2 O161_7 78.2(5) . 1_556 ?
O2_10 Ca2 O161_7 97.2(4) 1_556 1_556 ?
O162_5 Ca2 O161_7 165.2(5) . 1_556 ?
O1_14 Ca2 O162_4 83.2(5) . . ?
O2_10 Ca2 O162_4 170.9(3) 1_556 . ?
O162_5 Ca2 O162_4 85.3(3) . . ?
O161_7 Ca2 O162_4 86.0(3) 1_556 . ?
O1_14 Ca2 O161_8 143.8(5) . 2_665 ?
O2_10 Ca2 O161_8 117.6(3) 1_556 2_665 ?
O162_5 Ca2 O161_8 113.5(4) . 2_665 ?
O161_7 Ca2 O161_8 74.7(3) 1_556 2_665 ?
O162_4 Ca2 O161_8 71.4(2) . 2_665 ?
O1_14 Ca2 O162_8 147.6(5) . 2_665 ?
O2_10 Ca2 O162_8 68.0(3) 1_556 2_665 ?
O162_5 Ca2 O162_8 112.6(4) . 2_665 ?
O161_7 Ca2 O162_8 82.1(3) 1_556 2_665 ?
O162_4 Ca2 O162_8 120.9(2) . 2_665 ?
O161_8 Ca2 O162_8 49.6(2) 2_665 2_665 ?
O1_14 Ca2 O161_5 128.7(5) . . ?
O2_10 Ca2 O161_5 70.4(4) 1_556 . ?
O162_5 Ca2 O161_5 46.4(4) . . ?
O161_7 Ca2 O161_5 148.3(4) 1_556 . ?
O162_4 Ca2 O161_5 110.9(3) . . ?
O161_8 Ca2 O161_5 85.3(3) 2_665 . ?
O162_8 Ca2 O161_5 66.3(3) 2_665 . ?
O1_14 Ca2 C16_8 151.5(5) . 2_665 ?
O2_10 Ca2 C16_8 93.1(3) 1_556 2_665 ?
O162_5 Ca2 C16_8 119.5(4) . 2_665 ?
O161_7 Ca2 C16_8 73.3(3) 1_556 2_665 ?
O162_4 Ca2 C16_8 96.0(2) . 2_665 ?
O161_8 Ca2 C16_8 24.7(2) 2_665 2_665 ?
O162_8 Ca2 C16_8 25.5(2) 2_665 2_665 ?
O161_5 Ca2 C16_8 78.2(3) . 2_665 ?
O1_14 Ca2 C16_5 113.4(5) . . ?
O2_10 Ca2 C16_5 83.8(5) 1_556 . ?
O162_5 Ca2 C16_5 25.4(4) . . ?
O161_7 Ca2 C16_5 168.4(4) 1_556 . ?
O162_4 Ca2 C16_5 94.8(4) . . ?
O161_8 Ca2 C16_5 94.6(4) 2_665 . ?
O162_8 Ca2 C16_5 87.6(4) 2_665 . ?
O161_5 Ca2 C16_5 22.3(3) . . ?
C16_8 Ca2 C16_5 95.1(4) 2_665 . ?
O1_14 Ca2 Ca3 102.7(5) . . ?
O2_10 Ca2 Ca3 144.5(3) 1_556 . ?
O162_5 Ca2 Ca3 123.4(3) . . ?
O161_7 Ca2 Ca3 54.1(3) 1_556 . ?
O162_4 Ca2 Ca3 43.05(15) . . ?
O161_8 Ca2 Ca3 41.38(16) 2_665 . ?
O162_8 Ca2 Ca3 85.81(15) 2_665 . ?
O161_5 Ca2 Ca3 121.4(3) . . ?
C16_8 Ca2 Ca3 61.1(2) 2_665 . ?
C16_5 Ca2 Ca3 120.0(4) . . ?
O1_14 Ca2 Ca1 131.1(5) . 2_665 ?
O2_10 Ca2 Ca1 43.7(3) 1_556 2_665 ?
O162_5 Ca2 Ca1 80.5(3) . 2_665 ?
O161_7 Ca2 Ca1 113.5(3) 1_556 2_665 ?
O162_4 Ca2 Ca1 142.0(2) . 2_665 ?
O161_8 Ca2 Ca1 82.35(17) 2_665 2_665 ?
O162_8 Ca2 Ca1 39.29(15) 2_665 2_665 ?
O161_5 Ca2 Ca1 38.2(3) . 2_665 ?
C16_8 Ca2 Ca1 62.2(2) 2_665 2_665 ?
C16_5 Ca2 Ca1 59.8(3) . 2_665 ?
Ca3 Ca2 Ca1 122.98(7) . 2_665 ?
O1_16 Ca3 O161_6 94.9(2) . . ?
O1_15 Ca3 O161_6 94.9(2) . . ?
O1_15 Ca3 O262_2 84.4(2) . 4_645 ?
O161_6 Ca3 O262_2 88.4(2) . 4_645 ?
O1_15 Ca3 O162_7 84.5(3) . 1_556 ?
O161_6 Ca3 O162_7 166.1(3) . 1_556 ?
O262_2 Ca3 O162_7 77.7(3) 4_645 1_556 ?
O1_15 Ca3 O161_8 89.7(2) . 2_665 ?
O161_6 Ca3 O161_8 85.2(2) . 2_665 ?
O262_2 Ca3 O161_8 170.8(2) 4_645 2_665 ?
O162_7 Ca3 O161_8 108.7(3) 1_556 2_665 ?
O1_16 Ca3 O161_4 156.3(2) . . ?
O1_15 Ca3 O161_4 156.3(2) . . ?
O161_6 Ca3 O161_4 86.1(2) . . ?
O262_2 Ca3 O161_4 71.9(2) 4_645 . ?
O162_7 Ca3 O161_4 88.9(3) 1_556 . ?
O161_8 Ca3 O161_4 114.0(2) 2_665 . ?
O1_16 Ca3 O162_4 149.4(3) . . ?
O1_15 Ca3 O162_4 149.4(3) . . ?
O161_6 Ca3 O162_4 103.5(2) . . ?
O262_2 Ca3 O162_4 119.8(2) 4_645 . ?
O162_7 Ca3 O162_4 83.1(2) 1_556 . ?
O161_8 Ca3 O162_4 68.2(2) 2_665 . ?
O161_4 Ca3 O162_4 51.1(2) . . ?
O1_16 Ca3 C16_4 166.9(3) . . ?
O1_15 Ca3 C16_4 166.9(3) . . ?
O161_6 Ca3 C16_4 98.1(3) . . ?
O262_2 Ca3 C16_4 95.0(3) 4_645 . ?
O162_7 Ca3 C16_4 82.6(3) 1_556 . ?
O161_8 Ca3 C16_4 92.3(2) 2_665 . ?
O161_4 Ca3 C16_4 25.8(2) . . ?
O162_4 Ca3 C16_4 25.6(2) . . ?
O1_15 Ca3 O161_7 81.1(3) . 1_556 ?
O161_6 Ca3 O161_7 148.4(3) . 1_556 ?
O262_2 Ca3 O161_7 122.0(3) 4_645 1_556 ?
O162_7 Ca3 O161_7 45.3(3) 1_556 1_556 ?
O161_8 Ca3 O161_7 63.6(3) 2_665 1_556 ?
O161_4 Ca3 O161_7 110.0(3) . 1_556 ?
O162_4 Ca3 O161_7 70.4(2) . 1_556 ?
C16_4 Ca3 O161_7 88.2(3) . 1_556 ?
O1_15 Ca3 C16_7 82.2(3) . 1_556 ?
O161_6 Ca3 C16_7 172.1(3) . 1_556 ?
O262_2 Ca3 C16_7 98.7(3) 4_645 1_556 ?
O162_7 Ca3 C16_7 21.4(3) 1_556 1_556 ?
O161_8 Ca3 C16_7 87.4(3) 2_665 1_556 ?
O161_4 Ca3 C16_7 99.6(3) . 1_556 ?
O162_4 Ca3 C16_7 76.2(3) . 1_556 ?
C16_4 Ca3 C16_7 85.0(3) . 1_556 ?
O161_7 Ca3 C16_7 23.9(3) 1_556 1_556 ?
O1_16 Ca3 Ca2 110.30(19) . . ?
O1_15 Ca3 Ca2 110.30(19) . . ?
O161_6 Ca3 Ca2 117.22(18) . . ?
O262_2 Ca3 Ca2 147.96(18) 4_645 . ?
O162_7 Ca3 Ca2 75.7(2) 1_556 . ?
O161_8 Ca3 Ca2 41.08(16) 2_665 . ?
O161_4 Ca3 Ca2 89.95(16) . . ?
O162_4 Ca3 Ca2 39.33(16) . . ?
C16_4 Ca3 Ca2 64.1(2) . . ?
O161_7 Ca3 Ca2 39.47(17) 1_556 . ?
C16_7 Ca3 Ca2 57.6(2) 1_556 . ?
O1_17 Ca4 O162_6 95.8(3) . . ?
O1_17 Ca4 O161_4 84.8(2) . . ?
O162_6 Ca4 O161_4 86.9(3) . . ?
O1_17 Ca4 O262_1 85.1(3) . 4_645 ?
O162_6 Ca4 O262_1 164.0(3) . 4_645 ?
O161_4 Ca4 O262_1 77.2(2) . 4_645 ?
O1_17 Ca4 O262_9 88.6(2) . 4_655 ?
O162_6 Ca4 O262_9 85.2(2) . 4_655 ?
O161_4 Ca4 O262_9 169.1(2) . 4_655 ?
O262_1 Ca4 O262_9 110.8(2) 4_645 4_655 ?
O1_17 Ca4 O261_2 148.5(3) . 4_645 ?
O162_6 Ca4 O261_2 103.3(2) . 4_645 ?
O161_4 Ca4 O261_2 120.6(2) . 4_645 ?
O262_1 Ca4 O261_2 83.3(2) 4_645 4_645 ?
O262_9 Ca4 O261_2 68.70(19) 4_655 4_645 ?
O1_17 Ca4 O262_2 155.3(3) . 4_645 ?
O162_6 Ca4 O262_2 87.2(2) . 4_645 ?
O161_4 Ca4 O262_2 70.9(2) . 4_645 ?
O262_1 Ca4 O262_2 85.5(2) 4_645 4_645 ?
O262_9 Ca4 O262_2 116.1(2) 4_655 4_645 ?
O261_2 Ca4 O262_2 51.90(19) 4_645 4_645 ?
O1_17 Ca4 C26_2 165.3(3) . 4_645 ?
O162_6 Ca4 C26_2 98.8(3) . 4_645 ?
O161_4 Ca4 C26_2 94.7(2) . 4_645 ?
O262_1 Ca4 C26_2 80.5(3) 4_645 4_645 ?
O262_9 Ca4 C26_2 93.8(2) 4_655 4_645 ?
O261_2 Ca4 C26_2 26.3(2) 4_645 4_645 ?
O262_2 Ca4 C26_2 26.0(2) 4_645 4_645 ?
O1_17 Ca4 O261_1 80.1(2) . 4_645 ?
O162_6 Ca4 O261_1 148.9(2) . 4_645 ?
O161_4 Ca4 O261_1 123.0(2) . 4_645 ?
O262_1 Ca4 O261_1 47.0(2) 4_645 4_645 ?
O262_9 Ca4 O261_1 64.0(2) 4_655 4_645 ?
O261_2 Ca4 O261_1 70.6(2) 4_645 4_645 ?
O262_2 Ca4 O261_1 109.3(2) 4_645 4_645 ?
C26_2 Ca4 O261_1 87.9(2) 4_645 4_645 ?
O1_17 Ca4 C26_1 81.1(3) . 4_645 ?
O162_6 Ca4 C26_1 172.8(3) . 4_645 ?
O161_4 Ca4 C26_1 99.2(3) . 4_645 ?
O262_1 Ca4 C26_1 22.8(3) 4_645 4_645 ?
O262_9 Ca4 C26_1 88.2(3) 4_655 4_645 ?
O261_2 Ca4 C26_1 76.9(2) 4_645 4_645 ?
O262_2 Ca4 C26_1 98.3(3) 4_645 4_645 ?
C26_2 Ca4 C26_1 84.5(3) 4_645 4_645 ?
O261_1 Ca4 C26_1 24.3(2) 4_645 4_645 ?
O1_17 Ca4 Ca5 109.4(2) . 4_645 ?
O162_6 Ca4 Ca5 117.93(19) . 4_645 ?
O161_4 Ca4 Ca5 148.67(18) . 4_645 ?
O262_1 Ca4 Ca5 76.41(18) 4_645 4_645 ?
O262_9 Ca4 Ca5 42.13(14) 4_655 4_645 ?
O261_2 Ca4 Ca5 39.36(14) 4_645 4_645 ?
O262_2 Ca4 Ca5 90.45(15) 4_645 4_645 ?
C26_2 Ca4 Ca5 64.45(17) 4_645 4_645 ?
O261_1 Ca4 Ca5 39.21(13) 4_645 4_645 ?
C26_1 Ca4 Ca5 57.73(19) 4_645 4_645 ?
O1_17 Ca4 Ca3 121.3(2) . . ?
O162_6 Ca4 Ca3 70.26(18) . . ?
O161_4 Ca4 Ca3 39.54(15) . . ?
O262_1 Ca4 Ca3 95.56(18) 4_645 . ?
O262_9 Ca4 Ca3 142.15(15) 4_655 . ?
O261_2 Ca4 Ca3 88.91(15) 4_645 . ?
O262_2 Ca4 Ca3 37.44(14) 4_645 . ?
C26_2 Ca4 Ca3 63.43(17) 4_645 . ?
O261_1 Ca4 Ca3 137.80(17) 4_645 . ?
C26_1 Ca4 Ca3 116.9(2) 4_645 . ?
Ca5 Ca4 Ca3 127.87(6) 4_645 . ?
O1_12 Ca5 O261_1 95.7(3) . . ?
O1_12 Ca5 O1_18 88.7(4) . . ?
O261_1 Ca5 O1_18 79.6(3) . . ?
O1_12 Ca5 O261_2 169.2(3) . . ?
O261_1 Ca5 O261_2 85.9(2) . . ?
O1_18 Ca5 O261_2 81.0(4) . . ?
O1_12 Ca5 O362_3 89.6(3) . 1_554 ?
O261_1 Ca5 O362_3 160.1(3) . 1_554 ?
O1_18 Ca5 O362_3 81.4(3) . 1_554 ?
O261_2 Ca5 O362_3 85.4(2) . 1_554 ?
O1_12 Ca5 O262_9 120.4(3) . 1_565 ?
O261_1 Ca5 O262_9 74.1(2) . 1_565 ?
O1_18 Ca5 O262_9 142.0(3) . 1_565 ?
O261_2 Ca5 O262_9 70.3(2) . 1_565 ?
O362_3 Ca5 O262_9 119.2(3) 1_554 1_565 ?
O1_12 Ca5 O361_3 77.8(3) . 1_554 ?
O261_1 Ca5 O361_3 148.7(3) . 1_554 ?
O1_18 Ca5 O361_3 130.1(3) . 1_554 ?
O261_2 Ca5 O361_3 106.2(2) . 1_554 ?
O362_3 Ca5 O361_3 51.1(2) 1_554 1_554 ?
O262_9 Ca5 O361_3 82.9(2) 1_565 1_554 ?
O1_12 Ca5 O261_9 70.3(3) . 1_565 ?
O261_1 Ca5 O261_9 81.2(2) . 1_565 ?
O1_18 Ca5 O261_9 149.9(3) . 1_565 ?
O261_2 Ca5 O261_9 120.5(2) . 1_565 ?
O362_3 Ca5 O261_9 118.5(2) 1_554 1_565 ?
O262_9 Ca5 O261_9 50.24(19) 1_565 1_565 ?
O361_3 Ca5 O261_9 67.7(2) 1_554 1_565 ?
O1_12 Ca5 C36_3 87.1(3) . 1_554 ?
O261_1 Ca5 C36_3 173.4(3) . 1_554 ?
O1_18 Ca5 C36_3 106.4(3) . 1_554 ?
O261_2 Ca5 C36_3 92.5(3) . 1_554 ?
O362_3 Ca5 C36_3 25.3(2) 1_554 1_554 ?
O262_9 Ca5 C36_3 99.3(3) 1_565 1_554 ?
O361_3 Ca5 C36_3 26.4(2) 1_554 1_554 ?
O261_9 Ca5 C36_3 94.2(2) 1_565 1_554 ?
O1_12 Ca5 C26_9 95.6(3) . 1_565 ?
O261_1 Ca5 C26_9 73.5(3) . 1_565 ?
O1_18 Ca5 C26_9 153.1(3) . 1_565 ?
O261_2 Ca5 C26_9 95.2(2) . 1_565 ?
O362_3 Ca5 C26_9 125.1(3) 1_554 1_565 ?
O262_9 Ca5 C26_9 24.9(2) 1_565 1_565 ?
O361_3 Ca5 C26_9 76.7(2) 1_554 1_565 ?
O261_9 Ca5 C26_9 25.7(2) 1_565 1_565 ?
C36_3 Ca5 C26_9 100.3(3) 1_554 1_565 ?
O1_12 Ca5 Ca4 144.7(2) . 4_654 ?
O261_1 Ca5 Ca4 53.9(2) . 4_654 ?
O1_18 Ca5 Ca4 101.1(3) . 4_654 ?
O261_2 Ca5 Ca4 42.50(13) . 4_654 ?
O362_3 Ca5 Ca4 125.2(2) 1_554 4_654 ?
O262_9 Ca5 Ca4 41.06(14) 1_565 4_654 ?
O361_3 Ca5 Ca4 117.58(18) 1_554 4_654 ?
O261_9 Ca5 Ca4 85.89(15) 1_565 4_654 ?
C36_3 Ca5 Ca4 121.3(2) 1_554 4_654 ?
C26_9 Ca5 Ca4 61.32(19) 1_565 4_654 ?
O1_12 Ca5 Ca6 49.8(3) . 2_674 ?
O261_1 Ca5 Ca6 114.8(2) . 2_674 ?
O1_18 Ca5 Ca6 135.6(3) . 2_674 ?
O261_2 Ca5 Ca6 138.62(18) . 2_674 ?
O362_3 Ca5 Ca6 83.17(18) 1_554 2_674 ?
O262_9 Ca5 Ca6 81.06(15) 1_565 2_674 ?
O361_3 Ca5 Ca6 39.19(15) 1_554 2_674 ?
O261_9 Ca5 Ca6 39.29(14) 1_565 2_674 ?
C36_3 Ca5 Ca6 62.8(2) 1_554 2_674 ?
C26_9 Ca5 Ca6 60.98(19) 1_565 2_674 ?
Ca4 Ca5 Ca6 121.66(7) 4_654 2_674 ?
O361_1 Ca6 O362_5 93.5(3) . . ?
O361_1 Ca6 O261_9 158.8(3) . 2_665 ?
O362_5 Ca6 O261_9 103.7(2) . 2_665 ?
O361_1 Ca6 O1_19 85.4(4) . . ?
O362_5 Ca6 O1_19 92.1(4) . . ?
O261_9 Ca6 O1_19 81.6(3) 2_665 . ?
O361_1 Ca6 O361_3 85.4(3) . 2_674 ?
O362_5 Ca6 O361_3 173.1(3) . 2_674 ?
O261_9 Ca6 O361_3 79.0(2) 2_665 2_674 ?
O1_19 Ca6 O361_3 94.5(4) . 2_674 ?
O361_1 Ca6 O2_12 90.2(4) . 2_675 ?
O362_5 Ca6 O2_12 72.6(3) . 2_675 ?
O261_9 Ca6 O2_12 106.7(3) 2_665 2_675 ?
O1_19 Ca6 O2_12 163.9(3) . 2_675 ?
O361_3 Ca6 O2_12 100.6(3) 2_674 2_675 ?
O361_1 Ca6 O1_12 121.3(3) . 2_675 ?
O362_5 Ca6 O1_12 102.8(3) . 2_675 ?
O261_9 Ca6 O1_12 67.4(3) 2_665 2_675 ?
O1_19 Ca6 O1_12 147.9(4) . 2_675 ?
O361_3 Ca6 O1_12 72.2(3) 2_674 2_675 ?
O2_12 Ca6 O1_12 45.1(3) 2_675 2_675 ?
O361_1 Ca6 C1_12 106.4(3) . 2_675 ?
O362_5 Ca6 C1_12 86.1(3) . 2_675 ?
O261_9 Ca6 C1_12 87.4(3) 2_665 2_675 ?
O1_19 Ca6 C1_12 168.1(3) . 2_675 ?
O361_3 Ca6 C1_12 87.7(3) 2_674 2_675 ?
O2_12 Ca6 C1_12 21.5(3) 2_675 2_675 ?
O1_12 Ca6 C1_12 23.7(3) 2_675 2_675 ?
O361_1 Ca6 Ca5 125.8(3) . 2_675 ?
O362_5 Ca6 Ca5 133.0(2) . 2_675 ?
O261_9 Ca6 Ca5 47.53(17) 2_665 2_675 ?
O1_19 Ca6 Ca5 113.6(3) . 2_675 ?
O361_3 Ca6 Ca5 44.90(18) 2_674 2_675 ?
O2_12 Ca6 Ca5 81.5(2) 2_675 2_675 ?
O1_12 Ca6 Ca5 37.5(2) 2_675 2_675 ?
C1_12 Ca6 Ca5 60.6(2) 2_675 2_675 ?
O361_1 Ca6 Ca7 71.9(3) . . ?
O362_5 Ca6 Ca7 44.78(19) . . ?
O261_9 Ca6 Ca7 129.25(19) 2_665 . ?
O1_19 Ca6 Ca7 127.3(3) . . ?
O361_3 Ca6 Ca7 128.7(2) 2_674 . ?
O2_12 Ca6 Ca7 37.03(19) 2_675 . ?
O1_12 Ca6 Ca7 81.3(2) 2_675 . ?
C1_12 Ca6 Ca7 57.8(2) 2_675 . ?
Ca5 Ca6 Ca7 118.38(8) 2_675 . ?
O162_3 Ca7 O362_1 174.8(4) . . ?
O162_3 Ca7 O261_6 85.9(3) . 4_655 ?
O362_1 Ca7 O261_6 89.9(3) . 4_655 ?
O162_3 Ca7 O2_12 97.6(4) . 2_675 ?
O362_1 Ca7 O2_12 87.0(3) . 2_675 ?
O261_6 Ca7 O2_12 172.5(3) 4_655 2_675 ?
O162_3 Ca7 O361_5 80.8(4) . . ?
O362_1 Ca7 O361_5 95.0(3) . . ?
O261_6 Ca7 O361_5 72.0(2) 4_655 . ?
O2_12 Ca7 O361_5 115.0(3) 2_675 . ?
O162_3 Ca7 O362_5 93.1(3) . . ?
O362_1 Ca7 O362_5 86.3(3) . . ?
O261_6 Ca7 O362_5 119.8(2) 4_655 . ?
O2_12 Ca7 O362_5 66.8(3) 2_675 . ?
O361_5 Ca7 O362_5 48.7(2) . . ?
O162_3 Ca7 C36_5 84.3(4) . . ?
O362_1 Ca7 C36_5 93.0(3) . . ?
O261_6 Ca7 C36_5 95.2(2) 4_655 . ?
O2_12 Ca7 C36_5 91.7(3) 2_675 . ?
O361_5 Ca7 C36_5 23.3(2) . . ?
O362_5 Ca7 C36_5 25.6(2) . . ?
O162_3 Ca7 Ca8 62.5(3) . . ?
O362_1 Ca7 Ca8 112.2(2) . . ?
O261_6 Ca7 Ca8 41.97(14) 4_655 . ?
O2_12 Ca7 Ca8 145.4(2) 2_675 . ?
O361_5 Ca7 Ca8 38.38(17) . . ?
O362_5 Ca7 Ca8 85.32(15) . . ?
C36_5 Ca7 Ca8 60.01(19) . . ?
O162_3 Ca7 Ca6 114.5(3) . . ?
O362_1 Ca7 Ca6 67.7(3) . . ?
O261_6 Ca7 Ca6 145.3(2) 4_655 . ?
O2_12 Ca7 Ca6 38.2(2) 2_675 . ?
O361_5 Ca7 Ca6 83.44(17) . . ?
O362_5 Ca7 Ca6 36.86(14) . . ?
C36_5 Ca7 Ca6 61.59(19) . . ?
Ca8 Ca7 Ca6 121.51(7) . . ?
O1_21 Ca8 O361_4 84.3(2) . . ?
O1_20 Ca8 O361_4 84.3(2) . . ?
O1_21 Ca8 O162_2 90.3(2) . . ?
O1_20 Ca8 O162_2 90.3(2) . . ?
O361_4 Ca8 O162_2 88.9(2) . . ?
O1_21 Ca8 O161_3 86.9(3) . . ?
O1_20 Ca8 O161_3 86.9(3) . . ?
O361_4 Ca8 O161_3 83.9(3) . . ?
O162_2 Ca8 O161_3 172.5(3) . . ?
O1_21 Ca8 O361_5 88.4(2) . . ?
O1_20 Ca8 O361_5 88.4(2) . . ?
O361_4 Ca8 O361_5 171.8(2) . . ?
O162_2 Ca8 O361_5 87.4(2) . . ?
O161_3 Ca8 O361_5 99.5(3) . . ?
O1_20 Ca8 O262_6 153.8(2) . 4_655 ?
O361_4 Ca8 O262_6 69.5(2) . 4_655 ?
O162_2 Ca8 O262_6 88.0(2) . 4_655 ?
O161_3 Ca8 O262_6 91.4(3) . 4_655 ?
O361_5 Ca8 O262_6 117.6(2) . 4_655 ?
O1_20 Ca8 O261_6 153.8(2) . 4_655 ?
O361_4 Ca8 O261_6 117.7(2) . 4_655 ?
O162_2 Ca8 O261_6 103.3(2) . 4_655 ?
O161_3 Ca8 O261_6 82.0(2) . 4_655 ?
O361_5 Ca8 O261_6 70.4(2) . 4_655 ?
O262_6 Ca8 O261_6 50.6(2) 4_655 4_655 ?
O1_20 Ca8 C26_6 171.1(3) . 4_655 ?
O361_4 Ca8 C26_6 93.2(3) . 4_655 ?
O162_2 Ca8 C26_6 98.1(2) . 4_655 ?
O161_3 Ca8 C26_6 84.4(3) . 4_655 ?
O361_5 Ca8 C26_6 94.6(3) . 4_655 ?
O262_6 Ca8 C26_6 25.5(2) 4_655 4_655 ?
O261_6 Ca8 C26_6 25.3(2) 4_655 4_655 ?
O1_21 Ca8 Ca7 115.57(18) . . ?
O1_20 Ca8 Ca7 115.57(18) . . ?
O361_4 Ca8 Ca7 147.68(18) . . ?
O162_2 Ca8 Ca7 114.74(16) . . ?
O161_3 Ca8 Ca7 72.7(2) . . ?
O361_5 Ca8 Ca7 40.08(17) . . ?
O262_6 Ca8 Ca7 88.65(15) 4_655 . ?
O261_6 Ca8 Ca7 38.39(16) 4_655 . ?
C26_6 Ca8 Ca7 63.2(2) 4_655 . ?
O1_21 Ca8 Ca9 118.78(18) . . ?
O1_20 Ca8 Ca9 118.78(18) . . ?
O361_4 Ca8 Ca9 40.02(15) . . ?
O162_2 Ca8 Ca9 70.42(16) . . ?
O161_3 Ca8 Ca9 104.9(3) . . ?
O361_5 Ca8 Ca9 143.92(18) . . ?
O262_6 Ca8 Ca9 36.96(14) 4_655 . ?
O261_6 Ca8 Ca9 87.03(16) 4_655 . ?
C26_6 Ca8 Ca9 62.3(2) 4_655 . ?
Ca7 Ca8 Ca9 125.39(6) . . ?
O1_22 Ca9 O161_2 91.2(2) 4_655 . ?
O1_22 Ca9 O262_6 85.7(2) 4_655 4_655 ?
O161_2 Ca9 O262_6 86.4(2) . 4_655 ?
O1_22 Ca9 O262_8 87.7(3) 4_655 3_566 ?
O161_2 Ca9 O262_8 165.6(3) . 3_566 ?
O262_6 Ca9 O262_8 79.1(3) 4_655 3_566 ?
O1_22 Ca9 O361_7 88.2(2) 4_655 4_655 ?
O161_2 Ca9 O361_7 85.0(2) . 4_655 ?
O262_6 Ca9 O361_7 169.4(2) 4_655 4_655 ?
O262_8 Ca9 O361_7 109.3(3) 3_566 4_655 ?
O1_22 Ca9 O361_4 154.3(2) 4_655 . ?
O161_2 Ca9 O361_4 89.5(2) . . ?
O262_6 Ca9 O361_4 68.6(2) 4_655 . ?
O262_8 Ca9 O361_4 85.3(3) 3_566 . ?
O361_7 Ca9 O361_4 117.4(2) 4_655 . ?
O1_22 Ca9 O362_4 151.5(2) 4_655 . ?
O161_2 Ca9 O362_4 104.6(2) . . ?
O262_6 Ca9 O362_4 118.2(2) 4_655 . ?
O262_8 Ca9 O362_4 82.6(2) 3_566 . ?
O361_7 Ca9 O362_4 70.1(2) 4_655 . ?
O361_4 Ca9 O362_4 51.4(2) . . ?
O1_22 Ca9 C36_4 169.1(3) 4_655 . ?
O161_2 Ca9 C36_4 99.5(2) . . ?
O262_6 Ca9 C36_4 93.0(2) 4_655 . ?
O262_8 Ca9 C36_4 81.4(3) 3_566 . ?
O361_7 Ca9 C36_4 94.5(2) 4_655 . ?
O361_4 Ca9 C36_4 25.8(2) . . ?
O362_4 Ca9 C36_4 25.7(2) . . ?
O1_22 Ca9 C26_8 86.5(3) 4_655 3_566 ?
O161_2 Ca9 C26_8 171.3(3) . 3_566 ?
O262_6 Ca9 C26_8 101.8(3) 4_655 3_566 ?
O262_8 Ca9 C26_8 22.8(3) 3_566 3_566 ?
O361_7 Ca9 C26_8 86.5(3) 4_655 3_566 ?
O361_4 Ca9 C26_8 96.2(3) . 3_566 ?
O362_4 Ca9 C26_8 74.2(3) . 3_566 ?
C36_4 Ca9 C26_8 83.1(3) . 3_566 ?
O1_22 Ca9 O261_8 87.5(3) 4_655 3_566 ?
O161_2 Ca9 O261_8 148.5(2) . 3_566 ?
O262_6 Ca9 O261_8 124.8(2) 4_655 3_566 ?
O262_8 Ca9 O261_8 45.9(3) 3_566 3_566 ?
O361_7 Ca9 O261_8 63.5(2) 4_655 3_566 ?
O361_4 Ca9 O261_8 104.9(2) . 3_566 ?
O362_4 Ca9 O261_8 66.6(2) . 3_566 ?
C36_4 Ca9 O261_8 84.3(2) . 3_566 ?
C26_8 Ca9 O261_8 23.1(3) 3_566 3_566 ?
O1_22 Ca9 Ca10 112.93(19) 4_655 3_566 ?
O161_2 Ca9 Ca10 116.27(17) . 3_566 ?
O262_6 Ca9 Ca10 148.98(18) 4_655 3_566 ?
O262_8 Ca9 Ca10 77.2(2) 3_566 3_566 ?
O361_7 Ca9 Ca10 41.57(16) 4_655 3_566 ?
O361_4 Ca9 Ca10 89.58(14) . 3_566 ?
O362_4 Ca9 Ca10 38.76(15) . 3_566 ?
C36_4 Ca9 Ca10 63.86(18) . 3_566 ?
C26_8 Ca9 Ca10 57.4(2) 3_566 3_566 ?
O261_8 Ca9 Ca10 38.17(17) 3_566 3_566 ?
O1_22 Ca9 Ca8 120.56(19) 4_655 . ?
O161_2 Ca9 Ca8 70.25(17) . . ?
O262_6 Ca9 Ca8 39.13(14) 4_655 . ?
O262_8 Ca9 Ca8 98.0(2) 3_566 . ?
O361_7 Ca9 Ca8 141.27(17) 4_655 . ?
O361_4 Ca9 Ca8 36.84(14) . . ?
O362_4 Ca9 Ca8 87.38(15) . . ?
C36_4 Ca9 Ca8 62.34(18) . . ?
C26_8 Ca9 Ca8 118.0(2) 3_566 . ?
O261_8 Ca9 Ca8 135.80(18) 3_566 . ?
Ca10 Ca9 Ca8 126.08(6) 3_566 . ?
O36B_9 Ca10 O261_8 158.5(5) 2_664 . ?
O261_8 Ca10 O36A_9 166.4(6) . 2_664 ?
O36B_9 Ca10 O1_10 91.5(5) 2_664 . ?
O261_8 Ca10 O1_10 101.6(4) . . ?
O36A_9 Ca10 O1_10 87.6(6) 2_664 . ?
O261_8 Ca10 O362_4 84.2(3) . 3_464 ?
O36A_9 Ca10 O362_4 88.7(5) 2_664 3_464 ?
O1_10 Ca10 O362_4 168.2(3) . 3_464 ?
O261_8 Ca10 O361_7 75.6(3) . 2_664 ?
O36A_9 Ca10 O361_7 91.2(6) 2_664 2_664 ?
O1_10 Ca10 O361_7 119.5(3) . 2_664 ?
O362_4 Ca10 O361_7 71.7(2) 3_464 2_664 ?
O261_8 Ca10 O362_7 85.4(3) . 2_664 ?
O36A_9 Ca10 O362_7 88.5(6) 2_664 2_664 ?
O1_10 Ca10 O362_7 69.4(3) . 2_664 ?
O362_4 Ca10 O362_7 121.7(2) 3_464 2_664 ?
O361_7 Ca10 O362_7 50.1(2) 2_664 2_664 ?
O261_8 Ca10 O37B_9 149.2(4) . 2_664 ?
O36A_9 Ca10 O37B_9 27.0(6) 2_664 2_664 ?
O1_10 Ca10 O37B_9 69.5(5) . 2_664 ?
O362_4 Ca10 O37B_9 110.5(4) 3_464 2_664 ?
O361_7 Ca10 O37B_9 83.4(4) 2_664 2_664 ?
O362_7 Ca10 O37B_9 63.8(4) 2_664 2_664 ?
O261_8 Ca10 C36B_9 171.8(6) . 2_664 ?
O36A_9 Ca10 C36B_9 5.9(9) 2_664 2_664 ?
O1_10 Ca10 C36B_9 82.4(6) . 2_664 ?
O362_4 Ca10 C36B_9 93.2(6) 3_464 2_664 ?
O361_7 Ca10 C36B_9 96.2(6) 2_664 2_664 ?
O362_7 Ca10 C36B_9 89.3(4) 2_664 2_664 ?
O261_8 Ca10 C36_7 76.9(3) . 2_664 ?
O36A_9 Ca10 C36_7 92.5(6) 2_664 2_664 ?
O1_10 Ca10 C36_7 94.5(3) . 2_664 ?
O362_4 Ca10 C36_7 96.8(2) 3_464 2_664 ?
O361_7 Ca10 C36_7 25.1(2) 2_664 2_664 ?
O362_7 Ca10 C36_7 25.2(2) 2_664 2_664 ?
O261_8 Ca10 Ca9 55.9(3) . 3_464 ?
O36A_9 Ca10 Ca9 111.6(5) 2_664 3_464 ?
O1_10 Ca10 Ca9 148.7(2) . 3_464 ?
O362_4 Ca10 Ca9 42.52(14) 3_464 3_464 ?
O361_7 Ca10 Ca9 39.75(16) 2_664 3_464 ?
O362_7 Ca10 Ca9 85.94(15) 2_664 3_464 ?
C36_7 Ca10 Ca9 61.38(18) 2_664 3_464 ?
O261_8 Ca10 Ca1 113.4(2) . 2_664 ?
O36A_9 Ca10 Ca1 67.1(5) 2_664 2_664 ?
O1_10 Ca10 Ca1 41.8(3) . 2_664 ?
O362_4 Ca10 Ca1 144.7(2) 3_464 2_664 ?
O361_7 Ca10 Ca1 82.99(17) 2_664 2_664 ?
O362_7 Ca10 Ca1 37.60(15) 2_664 2_664 ?
C36_7 Ca10 Ca1 60.86(18) 2_664 2_664 ?
Ca9 Ca10 Ca1 122.06(7) 3_464 2_664 ?
O262_7 Ca11 O1_23 86.2(5) . . ?
O262_7 Ca11 O261_3 92.5(3) . 1_554 ?
O1_23 Ca11 O261_3 88.8(4) . 1_554 ?
O262_7 Ca11 O162_1 161.0(4) . 2_674 ?
O1_23 Ca11 O162_1 84.6(4) . 2_674 ?
O261_3 Ca11 O162_1 103.9(2) 1_554 2_674 ?
O262_7 Ca11 O361_8 86.1(3) . . ?
O1_23 Ca11 O361_8 93.8(4) . . ?
O261_3 Ca11 O361_8 177.0(3) 1_554 . ?
O162_1 Ca11 O361_8 77.9(2) 2_674 . ?
O262_7 Ca11 O1_11 88.5(4) . 2_665 ?
O1_23 Ca11 O1_11 159.8(5) . 2_665 ?
O261_3 Ca11 O1_11 71.9(3) 1_554 2_665 ?
O162_1 Ca11 O1_11 105.6(3) 2_674 2_665 ?
O361_8 Ca11 O1_11 105.4(3) . 2_665 ?
O262_7 Ca11 O2_11 117.5(4) . 2_665 ?
O1_23 Ca11 O2_11 150.8(4) . 2_665 ?
O261_3 Ca11 O2_11 105.8(3) 1_554 2_665 ?
O162_1 Ca11 O2_11 67.6(3) 2_674 2_665 ?
O361_8 Ca11 O2_11 72.6(3) . 2_665 ?
O1_11 Ca11 O2_11 46.2(3) 2_665 2_665 ?
O262_7 Ca11 C1_11 103.2(4) . 2_665 ?
O1_23 Ca11 C1_11 170.3(4) . 2_665 ?
O261_3 Ca11 C1_11 88.4(3) 1_554 2_665 ?
O162_1 Ca11 C1_11 87.1(3) 2_674 2_665 ?
O361_8 Ca11 C1_11 89.3(3) . 2_665 ?
O1_11 Ca11 C1_11 22.5(3) 2_665 2_665 ?
O2_11 Ca11 C1_11 23.7(3) 2_665 2_665 ?
O262_7 Ca11 Ca12 125.7(3) . 2_665 ?
O1_23 Ca11 Ca12 115.8(4) . 2_665 ?
O261_3 Ca11 Ca12 133.7(2) 1_554 2_665 ?
O162_1 Ca11 Ca12 46.27(17) 2_674 2_665 ?
O361_8 Ca11 Ca12 46.1(2) . 2_665 ?
O1_11 Ca11 Ca12 83.0(2) 2_665 2_665 ?
O2_11 Ca11 Ca12 37.1(2) 2_665 2_665 ?
C1_11 Ca11 Ca12 60.60(19) 2_665 2_665 ?
O262_7 Ca11 Ca15 68.8(3) . . ?
O1_23 Ca11 Ca15 124.7(4) . . ?
O261_3 Ca11 Ca15 46.59(19) 1_554 . ?
O162_1 Ca11 Ca15 129.84(19) 2_674 . ?
O361_8 Ca11 Ca15 130.4(2) . . ?
O1_11 Ca11 Ca15 35.9(2) 2_665 . ?
O2_11 Ca11 Ca15 82.0(2) 2_665 . ?
C1_11 Ca11 Ca15 58.32(19) 2_665 . ?
Ca12 Ca11 Ca15 118.89(7) 2_665 . ?
O2_11 Ca12 O162_9 97.5(3) . . ?
O2_11 Ca12 O1_25 86.0(4) . . ?
O162_9 Ca12 O1_25 79.9(4) . . ?
O2_11 Ca12 O1_24 86.0(4) . . ?
O162_9 Ca12 O1_24 79.9(4) . . ?
O2_11 Ca12 O362_8 90.0(3) . 2_664 ?
O162_9 Ca12 O362_8 160.1(3) . 2_664 ?
O1_24 Ca12 O362_8 82.3(4) . 2_664 ?
O2_11 Ca12 O362_2 167.8(3) . 4_644 ?
O162_9 Ca12 O362_2 84.4(2) . 4_644 ?
O1_24 Ca12 O362_2 82.5(4) . 4_644 ?
O362_8 Ca12 O362_2 84.5(3) 2_664 4_644 ?
O2_11 Ca12 O161_1 120.7(3) . 1_544 ?
O162_9 Ca12 O161_1 75.0(2) . 1_544 ?
O1_24 Ca12 O161_1 145.1(4) . 1_544 ?
O362_8 Ca12 O161_1 116.7(3) 2_664 1_544 ?
O362_2 Ca12 O161_1 71.4(2) 4_644 1_544 ?
O2_11 Ca12 O361_8 76.3(3) . 2_664 ?
O162_9 Ca12 O361_8 149.0(3) . 2_664 ?
O1_24 Ca12 O361_8 128.8(4) . 2_664 ?
O362_8 Ca12 O361_8 50.8(3) 2_664 2_664 ?
O362_2 Ca12 O361_8 108.0(2) 4_644 2_664 ?
O161_1 Ca12 O361_8 82.2(2) 1_544 2_664 ?
O2_11 Ca12 O162_1 70.5(3) . 1_544 ?
O162_9 Ca12 O162_1 82.5(2) . 1_544 ?
O1_24 Ca12 O162_1 148.4(4) . 1_544 ?
O362_8 Ca12 O162_1 117.4(3) 2_664 1_544 ?
O362_2 Ca12 O162_1 121.7(2) 4_644 1_544 ?
O161_1 Ca12 O162_1 50.3(2) 1_544 1_544 ?
O361_8 Ca12 O162_1 66.7(2) 2_664 1_544 ?
O2_11 Ca12 C36_8 86.3(4) . 2_664 ?
O162_9 Ca12 C36_8 171.0(3) . 2_664 ?
O1_24 Ca12 C36_8 108.5(4) . 2_664 ?
O362_8 Ca12 C36_8 26.9(3) 2_664 2_664 ?
O362_2 Ca12 C36_8 93.6(3) 4_644 2_664 ?
O161_1 Ca12 C36_8 96.1(3) 1_544 2_664 ?
O361_8 Ca12 C36_8 24.6(3) 2_664 2_664 ?
O162_1 Ca12 C36_8 91.2(3) 1_544 2_664 ?
O2_11 Ca12 C16_1 95.2(3) . 1_544 ?
O162_9 Ca12 C16_1 74.8(3) . 1_544 ?
O1_24 Ca12 C16_1 154.6(4) . 1_544 ?
O362_8 Ca12 C16_1 123.0(3) 2_664 1_544 ?
O362_2 Ca12 C16_1 96.9(2) 4_644 1_544 ?
O161_1 Ca12 C16_1 25.5(2) 1_544 1_544 ?
O361_8 Ca12 C16_1 75.6(2) 2_664 1_544 ?
O162_1 Ca12 C16_1 25.0(2) 1_544 1_544 ?
C36_8 Ca12 C16_1 96.9(3) 2_664 1_544 ?
O2_11 Ca12 Ca13 145.8(2) . 4_643 ?
O162_9 Ca12 Ca13 53.90(19) . 4_643 ?
O1_24 Ca12 Ca13 104.3(4) . 4_643 ?
O362_8 Ca12 Ca13 123.4(3) 2_664 4_643 ?
O362_2 Ca12 Ca13 42.81(14) 4_644 4_643 ?
O161_1 Ca12 Ca13 40.96(14) 1_544 4_643 ?
O361_8 Ca12 Ca13 117.26(19) 2_664 4_643 ?
O162_1 Ca12 Ca13 85.81(16) 1_544 4_643 ?
C36_8 Ca12 Ca13 119.5(3) 2_664 4_643 ?
C16_1 Ca12 Ca13 61.79(18) 1_544 4_643 ?
O1_27 Ca13 O262_4 94.2(2) . . ?
O1_26 Ca13 O262_4 94.2(2) . . ?
O1_26 Ca13 O361_6 85.2(2) . 1_556 ?
O262_4 Ca13 O361_6 85.3(2) . 1_556 ?
O1_26 Ca13 O161_9 86.1(3) . 4_656 ?
O262_4 Ca13 O161_9 163.5(3) . 4_656 ?
O361_6 Ca13 O161_9 78.2(2) 1_556 4_656 ?
O1_26 Ca13 O161_1 88.3(2) . 4_645 ?
O262_4 Ca13 O161_1 84.7(2) . 4_645 ?
O361_6 Ca13 O161_1 167.7(2) 1_556 4_645 ?
O161_9 Ca13 O161_1 111.8(2) 4_656 4_645 ?
O1_26 Ca13 O362_2 149.9(3) . 1_556 ?
O262_4 Ca13 O362_2 104.0(2) . 1_556 ?
O361_6 Ca13 O362_2 119.5(2) 1_556 1_556 ?
O161_9 Ca13 O362_2 83.0(2) 4_656 1_556 ?
O161_1 Ca13 O362_2 70.1(2) 4_645 1_556 ?
O1_26 Ca13 O361_2 154.5(3) . 1_556 ?
O262_4 Ca13 O361_2 88.9(2) . 1_556 ?
O361_6 Ca13 O361_2 69.8(2) 1_556 1_556 ?
O161_9 Ca13 O361_2 84.0(2) 4_656 1_556 ?
O161_1 Ca13 O361_2 117.2(2) 4_645 1_556 ?
O362_2 Ca13 O361_2 51.3(2) 1_556 1_556 ?
O1_26 Ca13 C36_2 166.3(3) . 1_556 ?
O262_4 Ca13 C36_2 99.4(3) . 1_556 ?
O361_6 Ca13 C36_2 94.6(2) 1_556 1_556 ?
O161_9 Ca13 C36_2 80.5(3) 4_656 1_556 ?
O161_1 Ca13 C36_2 94.1(2) 4_645 1_556 ?
O362_2 Ca13 C36_2 25.2(2) 1_556 1_556 ?
O361_2 Ca13 C36_2 26.3(2) 1_556 1_556 ?
O1_26 Ca13 O162_9 82.5(2) . 4_656 ?
O262_4 Ca13 O162_9 149.5(2) . 4_656 ?
O361_6 Ca13 O162_9 124.3(2) 1_556 4_656 ?
O161_9 Ca13 O162_9 46.9(2) 4_656 4_656 ?
O161_1 Ca13 O162_9 64.9(2) 4_645 4_656 ?
O362_2 Ca13 O162_9 69.7(2) 1_556 4_656 ?
O361_2 Ca13 O162_9 107.1(2) 1_556 4_656 ?
C36_2 Ca13 O162_9 86.3(2) 1_556 4_656 ?
O1_26 Ca13 C16_9 83.4(3) . 4_656 ?
O262_4 Ca13 C16_9 173.8(3) . 4_656 ?
O361_6 Ca13 C16_9 100.1(3) 1_556 4_656 ?
O161_9 Ca13 C16_9 22.3(3) 4_656 4_656 ?
O161_1 Ca13 C16_9 89.5(3) 4_645 4_656 ?
O362_2 Ca13 C16_9 75.9(2) 1_556 4_656 ?
O361_2 Ca13 C16_9 95.7(2) 1_556 4_656 ?
C36_2 Ca13 C16_9 83.1(3) 1_556 4_656 ?
O162_9 Ca13 C16_9 24.6(2) 4_656 4_656 ?
O1_26 Ca13 Ca12 110.4(2) . 4_656 ?
O262_4 Ca13 Ca12 117.54(17) . 4_656 ?
O361_6 Ca13 Ca12 149.94(17) 1_556 4_656 ?
O161_9 Ca13 Ca12 77.45(18) 4_656 4_656 ?
O161_1 Ca13 Ca12 42.34(14) 4_645 4_656 ?
O362_2 Ca13 Ca12 39.84(15) 1_556 4_656 ?
O361_2 Ca13 Ca12 90.32(15) 1_556 4_656 ?
C36_2 Ca13 Ca12 64.10(18) 1_556 4_656 ?
O162_9 Ca13 Ca12 39.22(13) 4_656 4_656 ?
C16_9 Ca13 Ca12 58.43(19) 4_656 4_656 ?
O361_2 Ca14 O1_29 82.4(2) 1_556 . ?
O361_2 Ca14 O1_28 82.4(2) 1_556 . ?
O361_2 Ca14 O261_4 88.9(2) 1_556 . ?
O1_29 Ca14 O261_4 92.2(2) . . ?
O1_28 Ca14 O261_4 92.2(2) . . ?
O361_2 Ca14 O261_5 83.8(3) 1_556 1_556 ?
O1_28 Ca14 O261_5 84.8(3) . 1_556 ?
O261_4 Ca14 O261_5 172.4(3) . 1_556 ?
O361_2 Ca14 O262_3 171.7(2) 1_556 . ?
O1_29 Ca14 O262_3 90.1(2) . . ?
O1_28 Ca14 O262_3 90.1(2) . . ?
O261_4 Ca14 O262_3 87.8(2) . . ?
O261_5 Ca14 O262_3 99.1(3) 1_556 . ?
O361_2 Ca14 O361_6 71.4(2) 1_556 1_556 ?
O1_28 Ca14 O361_6 153.8(2) . 1_556 ?
O261_4 Ca14 O361_6 86.2(2) . 1_556 ?
O261_5 Ca14 O361_6 93.4(2) 1_556 1_556 ?
O262_3 Ca14 O361_6 116.0(2) . 1_556 ?
O361_2 Ca14 O362_6 119.4(2) 1_556 1_556 ?
O1_28 Ca14 O362_6 153.2(3) . 1_556 ?
O261_4 Ca14 O362_6 102.9(2) . 1_556 ?
O261_5 Ca14 O362_6 82.6(3) 1_556 1_556 ?
O262_3 Ca14 O362_6 68.8(2) . 1_556 ?
O361_6 Ca14 O362_6 51.0(2) 1_556 1_556 ?
O361_2 Ca14 C36_6 95.1(3) 1_556 1_556 ?
O1_28 Ca14 C36_6 170.2(3) . 1_556 ?
O261_4 Ca14 C36_6 97.3(2) . 1_556 ?
O261_5 Ca14 C36_6 85.5(3) 1_556 1_556 ?
O262_3 Ca14 C36_6 92.9(3) . 1_556 ?
O361_6 Ca14 C36_6 26.0(2) 1_556 1_556 ?
O362_6 Ca14 C36_6 25.2(2) 1_556 1_556 ?
O361_2 Ca14 Ca15 148.16(18) 1_556 1_556 ?
O1_28 Ca14 Ca15 115.8(2) . 1_556 ?
O261_4 Ca14 Ca15 114.67(17) . 1_556 ?
O261_5 Ca14 Ca15 72.8(2) 1_556 1_556 ?
O262_3 Ca14 Ca15 39.44(16) . 1_556 ?
O361_6 Ca14 Ca15 88.37(15) 1_556 1_556 ?
O362_6 Ca14 Ca15 37.62(16) 1_556 1_556 ?
C36_6 Ca14 Ca15 62.4(2) 1_556 1_556 ?
O361_2 Ca14 Ca13 40.78(14) 1_556 . ?
O1_29 Ca14 Ca13 118.16(19) . . ?
O1_28 Ca14 Ca13 118.16(19) . . ?
O261_4 Ca14 Ca13 69.91(17) . . ?
O261_5 Ca14 Ca13 105.4(2) 1_556 . ?
O262_3 Ca14 Ca13 143.64(17) . . ?
O361_6 Ca14 Ca13 37.34(15) 1_556 . ?
O362_6 Ca14 Ca13 88.05(17) 1_556 . ?
C36_6 Ca14 Ca13 63.3(2) 1_556 . ?
Ca15 Ca14 Ca13 125.62(6) 1_556 . ?
O262_5 Ca15 O261_7 177.0(4) . . ?
O262_5 Ca15 O1_11 94.3(4) . 2_665 ?
O261_7 Ca15 O1_11 88.6(4) . 2_665 ?
O262_5 Ca15 O362_6 86.9(3) . . ?
O261_7 Ca15 O362_6 90.1(3) . . ?
O1_11 Ca15 O362_6 174.4(3) 2_665 . ?
O262_5 Ca15 O262_3 82.6(5) . 1_554 ?
O261_7 Ca15 O262_3 96.9(3) . 1_554 ?
O1_11 Ca15 O262_3 113.5(3) 2_665 1_554 ?
O362_6 Ca15 O262_3 72.1(2) . 1_554 ?
O262_5 Ca15 O261_3 93.6(4) . 1_554 ?
O261_7 Ca15 O261_3 88.3(3) . 1_554 ?
O1_11 Ca15 O261_3 65.6(3) 2_665 1_554 ?
O362_6 Ca15 O261_3 119.8(2) . 1_554 ?
O262_3 Ca15 O261_3 48.6(2) 1_554 1_554 ?
O262_5 Ca15 C26_3 85.6(5) . 1_554 ?
O261_7 Ca15 C26_3 95.2(3) . 1_554 ?
O1_11 Ca15 C26_3 89.2(3) 2_665 1_554 ?
O362_6 Ca15 C26_3 96.3(2) . 1_554 ?
O262_3 Ca15 C26_3 24.3(2) 1_554 1_554 ?
O261_3 Ca15 C26_3 24.5(2) 1_554 1_554 ?
O262_5 Ca15 Ca14 63.7(4) . 1_554 ?
O261_7 Ca15 Ca14 114.2(2) . 1_554 ?
O1_11 Ca15 Ca14 143.0(3) 2_665 1_554 ?
O362_6 Ca15 Ca14 42.12(15) . 1_554 ?
O262_3 Ca15 Ca14 38.78(16) 1_554 1_554 ?
O261_3 Ca15 Ca14 85.38(15) 1_554 1_554 ?
C26_3 Ca15 Ca14 61.17(18) 1_554 1_554 ?
O262_5 Ca15 Ca11 114.2(3) . . ?
O261_7 Ca15 Ca11 68.6(3) . . ?
O1_11 Ca15 Ca11 38.4(3) 2_665 . ?
O362_6 Ca15 Ca11 145.2(2) . . ?
O262_3 Ca15 Ca11 83.15(17) 1_554 . ?
O261_3 Ca15 Ca11 36.79(15) 1_554 . ?
C26_3 Ca15 Ca11 60.45(18) 1_554 . ?
Ca14 Ca15 Ca11 121.53(7) 1_554 . ?
C6_1 C1_1 C2_1 115.8(10) . . ?
C6_1 C1_1 C10_1 120.6(10) . . ?
C2_1 C1_1 C10_1 123.6(9) . . ?
F4_1 C6_1 C1_1 120.0(9) . . ?
F4_1 C6_1 C5_1 115.8(9) . . ?
C1_1 C6_1 C5_1 124.1(11) . . ?
C4_1 C5_1 C6_1 114.8(10) . . ?
C4_1 C5_1 C30_1 123.1(10) . . ?
C6_1 C5_1 C30_1 121.8(11) . . ?
F6_1 C4_1 C5_1 116.3(10) . . ?
F6_1 C4_1 C3_1 118.2(10) . . ?
C5_1 C4_1 C3_1 124.8(10) . . ?
C2_1 C3_1 C4_1 114.8(11) . . ?
C2_1 C3_1 C20_1 125.2(10) . . ?
C4_1 C3_1 C20_1 119.8(10) . . ?
F2_1 C2_1 C1_1 118.0(9) . . ?
F2_1 C2_1 C3_1 116.2(10) . . ?
C1_1 C2_1 C3_1 125.5(10) . . ?
C15_1 C10_1 C11_1 117.6(8) . . ?
C15_1 C10_1 C1_1 121.7(9) . . ?
C11_1 C10_1 C1_1 120.6(9) . . ?
C10_1 C11_1 C12_1 119.4(9) . . ?
C13_1 C12_1 C11_1 119.9(9) . . ?
C14_1 C13_1 C12_1 119.6(8) . . ?
C14_1 C13_1 C16_1 121.5(9) . . ?
C12_1 C13_1 C16_1 118.9(8) . . ?
C15_1 C14_1 C13_1 120.4(10) . . ?
C14_1 C15_1 C10_1 123.0(9) . . ?
O162_1 C16_1 O161_1 120.2(8) . . ?
O162_1 C16_1 C13_1 120.9(8) . . ?
O161_1 C16_1 C13_1 118.9(8) . . ?
O162_1 C16_1 Ca12 65.5(5) . 1_566 ?
O161_1 C16_1 Ca12 55.8(4) . 1_566 ?
C13_1 C16_1 Ca12 165.2(6) . 1_566 ?
C16_1 O161_1 Ca13 135.1(5) . 4_654 ?
C16_1 O161_1 Ca12 98.6(5) . 1_566 ?
Ca13 O161_1 Ca12 96.7(2) 4_654 1_566 ?
C16_1 O162_1 Ca11 142.4(6) . 2_675 ?
C16_1 O162_1 Ca12 89.5(5) . 1_566 ?
Ca11 O162_1 Ca12 94.8(2) 2_675 1_566 ?
C25_1 C20_1 C21_1 119.1(11) . . ?
C25_1 C20_1 C3_1 122.3(11) . . ?
C21_1 C20_1 C3_1 118.2(11) . . ?
C22_1 C21_1 C20_1 117.8(11) . . ?
C21_1 C22_1 C23_1 122.1(10) . . ?
C24_1 C23_1 C22_1 119.1(10) . . ?
C24_1 C23_1 C26_1 121.2(10) . . ?
C22_1 C23_1 C26_1 119.6(9) . . ?
C23_1 C24_1 C25_1 120.8(11) . . ?
C24_1 C25_1 C20_1 120.9(11) . . ?
O262_1 C26_1 O261_1 123.9(10) . . ?
O262_1 C26_1 C23_1 118.9(10) . . ?
O261_1 C26_1 C23_1 117.1(10) . . ?
O262_1 C26_1 Ca4 48.5(5) . 4_654 ?
O261_1 C26_1 Ca4 75.6(6) . 4_654 ?
C23_1 C26_1 Ca4 167.2(8) . 4_654 ?
C26_1 O262_1 Ca4 108.7(7) . 4_654 ?
C26_1 O261_1 Ca5 130.1(6) . . ?
C26_1 O261_1 Ca4 80.2(6) . 4_654 ?
Ca5 O261_1 Ca4 86.9(2) . 4_654 ?
C35_1 C30_1 C31_1 121.8(11) . . ?
C35_1 C30_1 C5_1 118.5(12) . . ?
C31_1 C30_1 C5_1 119.5(11) . . ?
C30_1 C31_1 C32_1 117.9(11) . . ?
C31_1 C32_1 C33_1 116.2(13) . . ?
C34_1 C33_1 C32_1 121.5(12) . . ?
C34_1 C33_1 C36_1 126.5(15) . . ?
C32_1 C33_1 C36_1 112.0(14) . . ?
C35_1 C34_1 C33_1 118.0(15) . . ?
C34_1 C35_1 C30_1 124.5(15) . . ?
O362_1 C36_1 O361_1 129.9(14) . . ?
O362_1 C36_1 C33_1 118.7(15) . . ?
O361_1 C36_1 C33_1 111.4(15) . . ?
C36_1 O361_1 Ca6 129.8(10) . . ?
C36_1 O362_1 Ca7 140.6(10) . . ?
C2_2 C1_2 C6_2 114.6(8) . . ?
C2_2 C1_2 C10_2 124.8(8) . . ?
C6_2 C1_2 C10_2 120.5(8) . . ?
C1_2 C6_2 F4_2 118.1(8) . . ?
C1_2 C6_2 C5_2 126.2(8) . . ?
F4_2 C6_2 C5_2 115.6(7) . . ?
C6_2 C5_2 C4_2 114.9(8) . . ?
C6_2 C5_2 C30_2 125.0(8) . . ?
C4_2 C5_2 C30_2 120.0(8) . . ?
F6_2 C4_2 C3_2 117.5(7) . . ?
F6_2 C4_2 C5_2 119.2(7) . . ?
C3_2 C4_2 C5_2 123.2(8) . . ?
C4_2 C3_2 C2_2 114.4(7) . . ?
C4_2 C3_2 C20_2 122.3(8) . . ?
C2_2 C3_2 C20_2 123.4(8) . . ?
C1_2 C2_2 F2_2 118.1(8) . . ?
C1_2 C2_2 C3_2 126.4(8) . . ?
F2_2 C2_2 C3_2 115.3(7) . . ?
C15_2 C10_2 C11_2 117.3(10) . . ?
C15_2 C10_2 C1_2 125.2(9) . . ?
C11_2 C10_2 C1_2 117.5(9) . . ?
C10_2 C11_2 C12_2 121.9(10) . . ?
C11_2 C12_2 C13_2 118.8(9) . . ?
C14_2 C13_2 C12_2 119.5(9) . . ?
C14_2 C13_2 C16_2 119.6(8) . . ?
C12_2 C13_2 C16_2 120.8(8) . . ?
C13_2 C14_2 C15_2 118.3(10) . . ?
C10_2 C15_2 C14_2 123.8(10) . . ?
O162_2 C16_2 O161_2 125.0(8) . . ?
O162_2 C16_2 C13_2 117.9(8) . . ?
O161_2 C16_2 C13_2 117.1(8) . . ?
C16_2 O161_2 Ca9 137.0(6) . . ?
C16_2 O162_2 Ca8 136.6(6) . . ?
C21_2 C20_2 C25_2 118.7(7) . . ?
C21_2 C20_2 C3_2 123.2(8) . . ?
C25_2 C20_2 C3_2 118.1(7) . . ?
C22_2 C21_2 C20_2 122.2(9) . . ?
C21_2 C22_2 C23_2 119.0(8) . . ?
C22_2 C23_2 C24_2 119.9(8) . . ?
C22_2 C23_2 C26_2 119.8(7) . . ?
C24_2 C23_2 C26_2 120.2(8) . . ?
C25_2 C24_2 C23_2 119.7(9) . . ?
C24_2 C25_2 C20_2 120.2(8) . . ?
O262_2 C26_2 O261_2 119.0(8) . . ?
O262_2 C26_2 C23_2 121.6(8) . . ?
O261_2 C26_2 C23_2 119.4(7) . . ?
O262_2 C26_2 Ca4 60.6(4) . 4_654 ?
O261_2 C26_2 Ca4 59.7(4) . 4_654 ?
C23_2 C26_2 Ca4 168.8(7) . 4_654 ?
C26_2 O262_2 Ca3 164.3(6) . 4_654 ?
C26_2 O262_2 Ca4 93.4(5) . 4_654 ?
Ca3 O262_2 Ca4 102.0(2) 4_654 4_654 ?
C26_2 O261_2 Ca5 155.8(6) . . ?
C26_2 O261_2 Ca4 94.1(5) . 4_654 ?
Ca5 O261_2 Ca4 98.1(2) . 4_654 ?
C35_2 C30_2 C31_2 118.7(8) . . ?
C35_2 C30_2 C5_2 124.7(8) . . ?
C31_2 C30_2 C5_2 116.6(8) . . ?
C32_2 C31_2 C30_2 119.2(9) . . ?
C33_2 C32_2 C31_2 120.2(10) . . ?
C32_2 C33_2 C34_2 120.6(8) . . ?
C32_2 C33_2 C36_2 118.2(8) . . ?
C34_2 C33_2 C36_2 121.2(8) . . ?
C35_2 C34_2 C33_2 118.8(8) . . ?
C34_2 C35_2 C30_2 122.4(9) . . ?
O362_2 C36_2 O361_2 119.7(7) . . ?
O362_2 C36_2 C33_2 121.4(8) . . ?
O361_2 C36_2 C33_2 118.9(8) . . ?
O362_2 C36_2 Ca13 59.3(4) . 1_554 ?
O361_2 C36_2 Ca13 61.1(4) . 1_554 ?
C33_2 C36_2 Ca13 169.6(7) . 1_554 ?
C36_2 O361_2 Ca14 162.9(5) . 1_554 ?
C36_2 O361_2 Ca13 92.6(5) . 1_554 ?
Ca14 O361_2 Ca13 102.2(2) 1_554 1_554 ?
C36_2 O362_2 Ca12 157.3(7) . 4_655 ?
C36_2 O362_2 Ca13 95.5(5) . 1_554 ?
Ca12 O362_2 Ca13 97.3(2) 4_655 1_554 ?
C6_3 C1_3 C2_3 116.1(10) . . ?
C6_3 C1_3 C10_3 119.8(9) . . ?
C2_3 C1_3 C10_3 123.3(9) . . ?
F4_3 C6_3 C1_3 119.2(10) . . ?
F4_3 C6_3 C5_3 115.2(9) . . ?
C1_3 C6_3 C5_3 125.2(9) . . ?
C4_3 C5_3 C6_3 114.7(9) . . ?
C4_3 C5_3 C30_3 120.5(10) . . ?
C6_3 C5_3 C30_3 124.6(10) . . ?
F6_3 C4_3 C5_3 118.6(9) . . ?
F6_3 C4_3 C3_3 116.0(8) . . ?
C5_3 C4_3 C3_3 125.4(10) . . ?
C4_3 C3_3 C2_3 113.5(8) . . ?
C4_3 C3_3 C20_3 124.4(9) . . ?
C2_3 C3_3 C20_3 122.0(8) . . ?
F2_3 C2_3 C1_3 118.3(9) . . ?
F2_3 C2_3 C3_3 116.6(8) . . ?
C1_3 C2_3 C3_3 125.0(9) . . ?
C15_3 C10_3 C11_3 117.9(11) . . ?
C15_3 C10_3 C1_3 121.3(11) . . ?
C11_3 C10_3 C1_3 120.6(10) . . ?
C12_3 C11_3 C10_3 121.2(10) . . ?
C11_3 C12_3 C13_3 118.0(11) . . ?
C14_3 C13_3 C12_3 119.9(11) . . ?
C14_3 C13_3 C16_3 121.5(12) . . ?
C12_3 C13_3 C16_3 118.6(12) . . ?
C15_3 C14_3 C13_3 119.3(13) . . ?
C14_3 C15_3 C10_3 123.2(13) . . ?
O162_3 C16_3 O161_3 121.9(13) . . ?
O162_3 C16_3 C13_3 115.8(14) . . ?
O161_3 C16_3 C13_3 122.2(13) . . ?
C16_3 O161_3 Ca8 126.2(9) . . ?
C16_3 O162_3 Ca7 141.9(9) . . ?
C21_3 C20_3 C25_3 120.4(8) . . ?
C21_3 C20_3 C3_3 120.6(9) . . ?
C25_3 C20_3 C3_3 118.6(8) . . ?
C20_3 C21_3 C22_3 120.8(9) . . ?
C21_3 C22_3 C23_3 118.8(8) . . ?
C24_3 C23_3 C22_3 119.6(8) . . ?
C24_3 C23_3 C26_3 120.4(9) . . ?
C22_3 C23_3 C26_3 120.0(8) . . ?
C23_3 C24_3 C25_3 119.5(10) . . ?
C20_3 C25_3 C24_3 120.9(9) . . ?
O261_3 C26_3 O262_3 121.6(7) . . ?
O261_3 C26_3 C23_3 120.8(8) . . ?
O262_3 C26_3 C23_3 117.6(8) . . ?
O261_3 C26_3 Ca15 69.4(5) . 1_556 ?
O262_3 C26_3 Ca15 53.0(4) . 1_556 ?
C23_3 C26_3 Ca15 166.4(6) . 1_556 ?
C26_3 O262_3 Ca14 143.2(5) . . ?
C26_3 O262_3 Ca15 102.7(5) . 1_556 ?
Ca14 O262_3 Ca15 101.8(3) . 1_556 ?
C26_3 O261_3 Ca11 161.8(7) . 1_556 ?
C26_3 O261_3 Ca15 86.1(5) . 1_556 ?
Ca11 O261_3 Ca15 96.6(2) 1_556 1_556 ?
C31_3 C30_3 C35_3 121.4(11) . . ?
C31_3 C30_3 C5_3 121.1(10) . . ?
C35_3 C30_3 C5_3 117.5(11) . . ?
C30_3 C31_3 C32_3 121.0(11) . . ?
C33_3 C32_3 C31_3 119.0(11) . . ?
C32_3 C33_3 C34_3 118.8(10) . . ?
C32_3 C33_3 C36_3 119.0(10) . . ?
C34_3 C33_3 C36_3 122.2(9) . . ?
C35_3 C34_3 C33_3 122.3(10) . . ?
C34_3 C35_3 C30_3 117.4(11) . . ?
O362_3 C36_3 O361_3 120.6(9) . . ?
O362_3 C36_3 C33_3 119.2(9) . . ?
O361_3 C36_3 C33_3 120.2(10) . . ?
O362_3 C36_3 Ca5 56.0(5) . 1_556 ?
O361_3 C36_3 Ca5 66.7(5) . 1_556 ?
C33_3 C36_3 Ca5 163.1(8) . 1_556 ?
C36_3 O361_3 Ca6 147.2(7) . 2_675 ?
C36_3 O361_3 Ca5 86.9(6) . 1_556 ?
Ca6 O361_3 Ca5 95.9(2) 2_675 1_556 ?
C36_3 O362_3 Ca5 98.7(6) . 1_556 ?
C6_4 C1_4 C2_4 115.2(8) . . ?
C6_4 C1_4 C10_4 121.9(8) . . ?
C2_4 C1_4 C10_4 122.9(8) . . ?
F4_4 C6_4 C1_4 119.1(7) . . ?
F4_4 C6_4 C5_4 116.1(7) . . ?
C1_4 C6_4 C5_4 124.8(8) . . ?
C6_4 C5_4 C4_4 114.1(8) . . ?
C6_4 C5_4 C30_4 123.2(8) . . ?
C4_4 C5_4 C30_4 122.5(8) . . ?
C3_4 C4_4 F6_4 116.8(9) . . ?
C3_4 C4_4 C5_4 127.1(8) . . ?
F6_4 C4_4 C5_4 116.0(8) . . ?
C4_4 C3_4 C2_4 112.5(9) . . ?
C4_4 C3_4 C20_4 124.1(8) . . ?
C2_4 C3_4 C20_4 123.4(8) . . ?
F2_4 C2_4 C1_4 118.0(8) . . ?
F2_4 C2_4 C3_4 115.9(9) . . ?
C1_4 C2_4 C3_4 126.0(8) . . ?
C11_4 C10_4 C15_4 117.7(8) . . ?
C11_4 C10_4 C1_4 122.9(9) . . ?
C15_4 C10_4 C1_4 119.4(8) . . ?
C12_4 C11_4 C10_4 122.7(9) . . ?
C11_4 C12_4 C13_4 119.3(8) . . ?
C14_4 C13_4 C12_4 119.9(8) . . ?
C14_4 C13_4 C16_4 119.9(8) . . ?
C12_4 C13_4 C16_4 120.2(7) . . ?
C13_4 C14_4 C15_4 119.5(8) . . ?
C14_4 C15_4 C10_4 120.8(8) . . ?
O162_4 C16_4 O161_4 121.6(8) . . ?
O162_4 C16_4 C13_4 117.5(8) . . ?
O161_4 C16_4 C13_4 120.9(9) . . ?
O162_4 C16_4 Ca3 62.7(4) . . ?
O161_4 C16_4 Ca3 60.0(4) . . ?
C13_4 C16_4 Ca3 169.3(6) . . ?
C16_4 O161_4 Ca4 163.0(6) . . ?
C16_4 O161_4 Ca3 94.2(6) . . ?
Ca4 O161_4 Ca3 102.9(2) . . ?
C16_4 O162_4 Ca2 160.7(7) . . ?
C16_4 O162_4 Ca3 91.7(5) . . ?
Ca2 O162_4 Ca3 97.6(2) . . ?
C25_4 C20_4 C21_4 115.0(11) . . ?
C25_4 C20_4 C3_4 122.3(10) . . ?
C21_4 C20_4 C3_4 122.5(10) . . ?
C20_4 C21_4 C22_4 121.7(12) . . ?
C23_4 C22_4 C21_4 119.7(12) . . ?
C24_4 C23_4 C22_4 119.0(11) . . ?
C24_4 C23_4 C26_4 120.4(9) . . ?
C22_4 C23_4 C26_4 120.6(9) . . ?
C23_4 C24_4 C25_4 122.2(13) . . ?
C20_4 C25_4 C24_4 121.8(13) . . ?
O261_4 C26_4 O262_4 124.2(9) . . ?
O261_4 C26_4 C23_4 120.8(8) . . ?
O262_4 C26_4 C23_4 115.0(8) . . ?
C26_4 O262_4 Ca13 137.3(6) . . ?
C26_4 O261_4 Ca14 138.0(6) . . ?
C35_4 C30_4 C31_4 120.0(8) . . ?
C35_4 C30_4 C5_4 123.9(9) . . ?
C31_4 C30_4 C5_4 116.0(8) . . ?
C32_4 C31_4 C30_4 118.1(9) . . ?
C33_4 C32_4 C31_4 122.5(11) . . ?
C32_4 C33_4 C34_4 119.4(8) . . ?
C32_4 C33_4 C36_4 122.4(9) . . ?
C34_4 C33_4 C36_4 118.0(8) . . ?
C35_4 C34_4 C33_4 118.6(9) . . ?
C30_4 C35_4 C34_4 121.3(10) . . ?
O362_4 C36_4 O361_4 119.8(8) . . ?
O362_4 C36_4 C33_4 119.3(8) . . ?
O361_4 C36_4 C33_4 120.9(8) . . ?
O362_4 C36_4 Ca9 60.7(4) . . ?
O361_4 C36_4 Ca9 59.5(4) . . ?
C33_4 C36_4 Ca9 172.0(7) . . ?
C36_4 O361_4 Ca8 159.5(6) . . ?
C36_4 O361_4 Ca9 94.7(5) . . ?
Ca8 O361_4 Ca9 103.1(2) . . ?
C36_4 O362_4 Ca10 160.3(7) . 3_566 ?
C36_4 O362_4 Ca9 93.6(5) . . ?
Ca10 O362_4 Ca9 98.7(2) 3_566 . ?
C2_5 C1_5 C6_5 114.0(10) . . ?
C2_5 C1_5 C10_5 124.5(10) . . ?
C6_5 C1_5 C10_5 121.5(11) . . ?
F4_5 C6_5 C5_5 117.5(9) . . ?
F4_5 C6_5 C1_5 118.4(10) . . ?
C5_5 C6_5 C1_5 124.0(11) . . ?
C6_5 C5_5 C4_5 115.7(9) . . ?
C6_5 C5_5 C30_5 123.4(10) . . ?
C4_5 C5_5 C30_5 120.9(9) . . ?
F6_5 C4_5 C3_5 121.5(11) . . ?
F6_5 C4_5 C5_5 116.3(9) . . ?
C3_5 C4_5 C5_5 121.9(10) . . ?
C2_5 C3_5 C4_5 118.1(12) . . ?
C2_5 C3_5 C20_5 121.0(11) . . ?
C4_5 C3_5 C20_5 120.7(12) . . ?
C3_5 C2_5 F2_5 121.6(12) . . ?
C3_5 C2_5 C1_5 126.3(11) . . ?
F2_5 C2_5 C1_5 111.6(10) . . ?
C15_5 C10_5 C11_5 120.3(12) . . ?
C15_5 C10_5 C1_5 121.3(10) . . ?
C11_5 C10_5 C1_5 118.3(12) . . ?
C12_5 C11_5 C10_5 115.4(13) . . ?
C13_5 C12_5 C11_5 126.3(13) . . ?
C12_5 C13_5 C14_5 120.1(14) . . ?
C12_5 C13_5 C16_5 119.8(13) . . ?
C14_5 C13_5 C16_5 119.5(14) . . ?
C13_5 C14_5 C15_5 116.2(14) . . ?
C10_5 C15_5 C14_5 121.6(12) . . ?
O161_5 C16_5 O162_5 122.1(17) . . ?
O161_5 C16_5 C13_5 123.3(18) . . ?
O162_5 C16_5 C13_5 112.9(13) . . ?
O161_5 C16_5 Ca2 76.9(13) . . ?
O162_5 C16_5 Ca2 50.4(7) . . ?
C13_5 C16_5 Ca2 158.7(11) . . ?
C16_5 O161_5 Ca1 160.3(14) . 2_665 ?
C16_5 O161_5 Ca2 80.7(14) . . ?
Ca1 O161_5 Ca2 90.6(4) 2_665 . ?
C16_5 O162_5 Ca2 104.2(9) . . ?
C21_5 C20_5 C25_5 116.1(12) . . ?
C21_5 C20_5 C3_5 120.6(12) . . ?
C25_5 C20_5 C3_5 123.2(11) . . ?
C20_5 C21_5 C22_5 124.2(15) . . ?
C21_5 C22_5 C23_5 119.4(14) . . ?
C22_5 C23_5 C24_5 119.6(13) . . ?
C22_5 C23_5 C26_5 121.0(13) . . ?
C24_5 C23_5 C26_5 118.6(12) . . ?
C25_5 C24_5 C23_5 116.5(12) . . ?
C24_5 C25_5 C20_5 123.9(11) . . ?
O261_5 C26_5 O262_5 124.5(15) . . ?
O261_5 C26_5 C23_5 122.0(13) . . ?
O262_5 C26_5 C23_5 113.6(14) . . ?
C26_5 O262_5 Ca15 141.5(10) . . ?
C26_5 O261_5 Ca14 125.8(9) . 1_554 ?
C31_5 C30_5 C35_5 118.6(8) . . ?
C31_5 C30_5 C5_5 120.2(9) . . ?
C35_5 C30_5 C5_5 120.8(9) . . ?
C30_5 C31_5 C32_5 118.6(10) . . ?
C33_5 C32_5 C31_5 123.2(11) . . ?
C32_5 C33_5 C34_5 118.5(8) . . ?
C32_5 C33_5 C36_5 122.9(9) . . ?
C34_5 C33_5 C36_5 118.2(8) . . ?
C35_5 C34_5 C33_5 120.2(9) . . ?
C34_5 C35_5 C30_5 120.7(9) . . ?
O361_5 C36_5 O362_5 121.2(8) . . ?
O361_5 C36_5 C33_5 122.0(8) . . ?
O362_5 C36_5 C33_5 116.7(8) . . ?
O361_5 C36_5 Ca7 55.0(5) . . ?
O362_5 C36_5 Ca7 66.9(5) . . ?
C33_5 C36_5 Ca7 172.7(6) . . ?
C36_5 O361_5 Ca8 145.1(6) . . ?
C36_5 O361_5 Ca7 101.7(6) . . ?
Ca8 O361_5 Ca7 101.5(3) . . ?
C36_5 O362_5 Ca6 161.0(7) . . ?
C36_5 O362_5 Ca7 87.5(6) . . ?
Ca6 O362_5 Ca7 98.4(2) . . ?
C2_6 C1_6 C6_6 114.6(8) . . ?
C2_6 C1_6 C10_6 121.8(8) . . ?
C6_6 C1_6 C10_6 123.4(8) . . ?
F4_6 C6_6 C1_6 117.8(8) . . ?
F4_6 C6_6 C5_6 115.9(8) . . ?
C1_6 C6_6 C5_6 126.2(8) . . ?
C6_6 C5_6 C4_6 114.2(7) . . ?
C6_6 C5_6 C30_6 124.7(8) . . ?
C4_6 C5_6 C30_6 120.9(8) . . ?
F6_6 C4_6 C3_6 118.1(7) . . ?
F6_6 C4_6 C5_6 117.8(7) . . ?
C3_6 C4_6 C5_6 124.1(8) . . ?
C4_6 C3_6 C2_6 115.9(8) . . ?
C4_6 C3_6 C20_6 121.2(9) . . ?
C2_6 C3_6 C20_6 122.9(8) . . ?
F2_6 C2_6 C1_6 118.1(9) . . ?
F2_6 C2_6 C3_6 117.0(8) . . ?
C1_6 C2_6 C3_6 124.9(8) . . ?
C15A_6 C10_6 C11A_6 121.4(13) . . ?
C11B_6 C10_6 C15B_6 115.0(15) . . ?
C11B_6 C10_6 C1_6 125.6(13) . . ?
C15A_6 C10_6 C1_6 117.6(11) . . ?
C11A_6 C10_6 C1_6 120.7(11) . . ?
C15B_6 C10_6 C1_6 119.3(12) . . ?
C12A_6 C11A_6 C10_6 119.4(19) . . ?
C11A_6 C12A_6 C13_6 120.0(19) . . ?
C13_6 C14A_6 C15A_6 121.7(17) . . ?
C10_6 C15A_6 C14A_6 118.3(17) . . ?
C12B_6 C11B_6 C10_6 129(2) . . ?
C11B_6 C12B_6 C13_6 118(2) . . ?
C13_6 C14B_6 C15B_6 122(2) . . ?
C14B_6 C15B_6 C10_6 119(2) . . ?
C14A_6 C13_6 C12A_6 118.8(14) . . ?
C14B_6 C13_6 C12B_6 115.9(16) . . ?
C14B_6 C13_6 C16_6 120.6(13) . . ?
C14A_6 C13_6 C16_6 120.0(11) . . ?
C12A_6 C13_6 C16_6 121.2(12) . . ?
C12B_6 C13_6 C16_6 123.3(13) . . ?
O161_6 C16_6 O162_6 125.9(9) . . ?
O161_6 C16_6 C13_6 117.5(9) . . ?
O162_6 C16_6 C13_6 116.6(9) . . ?
C16_6 O161_6 Ca3 137.1(6) . . ?
C16_6 O162_6 Ca4 136.7(6) . . ?
C21_6 C20_6 C25_6 119.4(8) . . ?
C21_6 C20_6 C3_6 120.4(9) . . ?
C25_6 C20_6 C3_6 120.1(8) . . ?
C22_6 C21_6 C20_6 122.1(10) . . ?
C21_6 C22_6 C23_6 117.8(9) . . ?
C24_6 C23_6 C22_6 119.9(8) . . ?
C24_6 C23_6 C26_6 122.3(9) . . ?
C22_6 C23_6 C26_6 117.7(8) . . ?
C23_6 C24_6 C25_6 121.4(10) . . ?
C24_6 C25_6 C20_6 119.1(8) . . ?
O261_6 C26_6 O262_6 120.2(8) . . ?
O261_6 C26_6 C23_6 118.2(8) . . ?
O262_6 C26_6 C23_6 121.4(9) . . ?
O261_6 C26_6 Ca8 62.7(5) . 4_644 ?
O262_6 C26_6 Ca8 58.1(5) . 4_644 ?
C23_6 C26_6 Ca8 169.3(7) . 4_644 ?
C26_6 O262_6 Ca9 158.5(6) . 4_644 ?
C26_6 O262_6 Ca8 96.4(6) . 4_644 ?
Ca9 O262_6 Ca8 103.9(2) 4_644 4_644 ?
C26_6 O261_6 Ca7 162.0(7) . 4_644 ?
C26_6 O261_6 Ca8 92.0(5) . 4_644 ?
Ca7 O261_6 Ca8 99.6(2) 4_644 4_644 ?
C31_6 C30_6 C35_6 118.9(8) . . ?
C31_6 C30_6 C5_6 123.8(8) . . ?
C35_6 C30_6 C5_6 117.3(9) . . ?
C30_6 C31_6 C32_6 120.5(9) . . ?
C33_6 C32_6 C31_6 121.6(10) . . ?
C32_6 C33_6 C34_6 118.5(8) . . ?
C32_6 C33_6 C36_6 121.5(9) . . ?
C34_6 C33_6 C36_6 120.0(8) . . ?
C35_6 C34_6 C33_6 118.2(8) . . ?
C30_6 C35_6 C34_6 122.1(9) . . ?
O362_6 C36_6 O361_6 119.9(8) . . ?
O362_6 C36_6 C33_6 120.4(8) . . ?
O361_6 C36_6 C33_6 119.6(9) . . ?
O362_6 C36_6 Ca14 62.3(5) . 1_554 ?
O361_6 C36_6 Ca14 58.3(4) . 1_554 ?
C33_6 C36_6 Ca14 167.3(7) . 1_554 ?
C36_6 O361_6 Ca13 160.6(6) . 1_554 ?
C36_6 O361_6 Ca14 95.7(5) . 1_554 ?
Ca13 O361_6 Ca14 103.4(2) 1_554 1_554 ?
C36_6 O362_6 Ca15 161.5(7) . . ?
C36_6 O362_6 Ca14 92.5(5) . 1_554 ?
Ca15 O362_6 Ca14 100.3(2) . 1_554 ?
C2_7 C1_7 C6_7 113.7(13) . . ?
C2_7 C1_7 C10_7 121.5(12) . . ?
C6_7 C1_7 C10_7 124.3(12) . . ?
F4_7 C6_7 C5_7 117.3(9) . . ?
F4_7 C6_7 C1_7 117.6(11) . . ?
C5_7 C6_7 C1_7 125.0(11) . . ?
C4_7 C5_7 C6_7 114.7(10) . . ?
C4_7 C5_7 C30_7 122.2(11) . . ?
C6_7 C5_7 C30_7 123.0(10) . . ?
F6_7 C4_7 C5_7 116.8(10) . . ?
F6_7 C4_7 C3_7 117.4(11) . . ?
C5_7 C4_7 C3_7 125.3(12) . . ?
C2_7 C3_7 C4_7 113.6(12) . . ?
C2_7 C3_7 C20_7 122.0(12) . . ?
C4_7 C3_7 C20_7 124.2(13) . . ?
F2_7 C2_7 C1_7 116.5(13) . . ?
F2_7 C2_7 C3_7 116.3(12) . . ?
C1_7 C2_7 C3_7 127.0(13) . . ?
C15_7 C10_7 C11_7 117.7(13) . . ?
C15_7 C10_7 C1_7 121.6(12) . . ?
C11_7 C10_7 C1_7 120.6(14) . . ?
C12_7 C11_7 C10_7 119.7(14) . . ?
C13_7 C12_7 C11_7 118.5(13) . . ?
C12_7 C13_7 C14_7 123.7(12) . . ?
C12_7 C13_7 C16_7 117.6(11) . . ?
C14_7 C13_7 C16_7 118.7(11) . . ?
C13_7 C14_7 C15_7 117.4(11) . . ?
C14_7 C15_7 C10_7 122.8(11) . . ?
O162_7 C16_7 O161_7 120.3(14) . . ?
O162_7 C16_7 C13_7 120.7(12) . . ?
O161_7 C16_7 C13_7 118.9(13) . . ?
O162_7 C16_7 Ca3 45.3(7) . 1_554 ?
O161_7 C16_7 Ca3 75.0(9) . 1_554 ?
C13_7 C16_7 Ca3 165.8(9) . 1_554 ?
C16_7 O161_7 Ca2 129.8(8) . 1_554 ?
C16_7 O161_7 Ca3 81.1(9) . 1_554 ?
Ca2 O161_7 Ca3 86.4(3) 1_554 1_554 ?
C16_7 O162_7 Ca3 113.3(8) . 1_554 ?
C25_7 C20_7 C21_7 120.8(14) . . ?
C25_7 C20_7 C3_7 124.2(14) . . ?
C21_7 C20_7 C3_7 114.9(15) . . ?
C22_7 C21_7 C20_7 118.0(16) . . ?
C23_7 C22_7 C21_7 125.1(16) . . ?
C22_7 C23_7 C24_7 119.1(13) . . ?
C22_7 C23_7 C26_7 127.3(14) . . ?
C24_7 C23_7 C26_7 113.4(14) . . ?
C23_7 C24_7 C25_7 115.1(15) . . ?
C20_7 C25_7 C24_7 121.5(16) . . ?
O261_7 C26_7 O262_7 123.4(14) . . ?
O261_7 C26_7 C23_7 118.1(13) . . ?
O262_7 C26_7 C23_7 118.2(16) . . ?
C26_7 O262_7 Ca11 139.4(12) . . ?
C26_7 O261_7 Ca15 139.5(9) . . ?
C31_7 C30_7 C35_7 120.1(10) . . ?
C31_7 C30_7 C5_7 119.5(10) . . ?
C35_7 C30_7 C5_7 120.4(10) . . ?
C30_7 C31_7 C32_7 117.7(12) . . ?
C33_7 C32_7 C31_7 125.6(12) . . ?
C32_7 C33_7 C34_7 117.2(10) . . ?
C32_7 C33_7 C36_7 123.2(10) . . ?
C34_7 C33_7 C36_7 119.6(9) . . ?
C35_7 C34_7 C33_7 120.9(9) . . ?
C34_7 C35_7 C30_7 118.3(10) . . ?
O362_7 C36_7 O361_7 119.7(8) . . ?
O362_7 C36_7 C33_7 120.9(8) . . ?
O361_7 C36_7 C33_7 119.4(8) . . ?
O362_7 C36_7 Ca10 64.4(5) . 2_665 ?
O361_7 C36_7 Ca10 56.4(5) . 2_665 ?
C33_7 C36_7 Ca10 167.6(7) . 2_665 ?
C36_7 O361_7 Ca9 139.5(5) . 4_644 ?
C36_7 O361_7 Ca10 98.5(6) . 2_665 ?
Ca9 O361_7 Ca10 98.7(2) 4_644 2_665 ?
C36_7 O362_7 Ca1 150.8(7) . . ?
C36_7 O362_7 Ca10 90.4(5) . 2_665 ?
Ca1 O362_7 Ca10 98.2(2) . 2_665 ?
C2_8 C1_8 C6_8 115.7(10) . . ?
C2_8 C1_8 C10_8 123.9(10) . . ?
C6_8 C1_8 C10_8 119.9(10) . . ?
F4_8 C6_8 C5_8 118.8(9) . . ?
F4_8 C6_8 C1_8 118.9(9) . . ?
C5_8 C6_8 C1_8 122.2(10) . . ?
C4_8 C5_8 C6_8 116.1(10) . . ?
C4_8 C5_8 C30_8 125.1(10) . . ?
C6_8 C5_8 C30_8 118.8(10) . . ?
C5_8 C4_8 F6_8 117.6(10) . . ?
C5_8 C4_8 C3_8 126.0(11) . . ?
F6_8 C4_8 C3_8 116.4(11) . . ?
C2_8 C3_8 C4_8 115.9(11) . . ?
C2_8 C3_8 C20_8 124.3(10) . . ?
C4_8 C3_8 C20_8 119.7(10) . . ?
F2_8 C2_8 C3_8 118.7(11) . . ?
F2_8 C2_8 C1_8 117.4(9) . . ?
C3_8 C2_8 C1_8 123.9(11) . . ?
C11_8 C10_8 C15_8 120.1(9) . . ?
C11_8 C10_8 C1_8 121.0(10) . . ?
C15_8 C10_8 C1_8 118.9(9) . . ?
C10_8 C11_8 C12_8 120.4(10) . . ?
C13_8 C12_8 C11_8 118.8(9) . . ?
C14_8 C13_8 C12_8 120.0(8) . . ?
C14_8 C13_8 C16_8 122.0(9) . . ?
C12_8 C13_8 C16_8 117.9(8) . . ?
C15_8 C14_8 C13_8 121.0(10) . . ?
C14_8 C15_8 C10_8 119.6(10) . . ?
O161_8 C16_8 O162_8 121.3(8) . . ?
O161_8 C16_8 C13_8 120.8(9) . . ?
O162_8 C16_8 C13_8 118.0(8) . . ?
O161_8 C16_8 Ca2 54.8(5) . 2_664 ?
O162_8 C16_8 Ca2 68.7(5) . 2_664 ?
C13_8 C16_8 Ca2 163.9(7) . 2_664 ?
C16_8 O161_8 Ca2 100.5(6) . 2_664 ?
C16_8 O161_8 Ca3 132.5(6) . 2_664 ?
Ca2 O161_8 Ca3 97.5(2) 2_664 2_664 ?
C16_8 O162_8 Ca1 148.9(7) . . ?
C16_8 O162_8 Ca2 85.9(6) . 2_664 ?
Ca1 O162_8 Ca2 93.5(2) . 2_664 ?
C25_8 C20_8 C21_8 114.0(12) . . ?
C25_8 C20_8 C3_8 126.2(12) . . ?
C21_8 C20_8 C3_8 119.9(10) . . ?
C20_8 C21_8 C22_8 118.8(10) . . ?
C23_8 C22_8 C21_8 122.3(11) . . ?
C22_8 C23_8 C24_8 117.2(12) . . ?
C22_8 C23_8 C26_8 122.0(11) . . ?
C24_8 C23_8 C26_8 120.7(11) . . ?
C25_8 C24_8 C23_8 122.2(14) . . ?
C24_8 C25_8 C20_8 125.5(15) . . ?
O261_8 C26_8 O262_8 125.2(13) . . ?
O261_8 C26_8 C23_8 118.3(13) . . ?
O262_8 C26_8 C23_8 116.5(10) . . ?
O261_8 C26_8 Ca9 78.9(8) . 3_464 ?
O262_8 C26_8 Ca9 46.5(6) . 3_464 ?
C23_8 C26_8 Ca9 162.8(9) . 3_464 ?
C26_8 O262_8 Ca9 110.7(8) . 3_464 ?
C26_8 O261_8 Ca10 136.7(8) . . ?
C26_8 O261_8 Ca9 78.0(9) . 3_464 ?
Ca10 O261_8 Ca9 86.0(3) . 3_464 ?
C35_8 C30_8 C31_8 119.1(11) . . ?
C35_8 C30_8 C5_8 120.8(12) . . ?
C31_8 C30_8 C5_8 119.8(10) . . ?
C30_8 C31_8 C32_8 119.7(11) . . ?
C33_8 C32_8 C31_8 117.5(13) . . ?
C32_8 C33_8 C34_8 123.5(11) . . ?
C32_8 C33_8 C36_8 116.8(12) . . ?
C34_8 C33_8 C36_8 119.7(10) . . ?
C33_8 C34_8 C35_8 119.8(10) . . ?
C34_8 C35_8 C30_8 120.2(12) . . ?
O361_8 C36_8 O362_8 121.4(11) . . ?
O361_8 C36_8 C33_8 121.7(13) . . ?
O362_8 C36_8 C33_8 116.9(10) . . ?
O361_8 C36_8 Ca12 69.4(7) . 2_665 ?
O362_8 C36_8 Ca12 54.6(5) . 2_665 ?
C33_8 C36_8 Ca12 162.0(9) . 2_665 ?
C36_8 O361_8 Ca11 150.5(8) . . ?
C36_8 O361_8 Ca12 86.1(8) . 2_665 ?
Ca11 O361_8 Ca12 94.5(3) . 2_665 ?
C36_8 O362_8 Ca12 98.6(6) . 2_665 ?
C2_9 C1_9 C6_9 118.4(12) . . ?
C2_9 C1_9 C10_9 122.8(11) . . ?
C6_9 C1_9 C10_9 118.0(10) . . ?
C5_9 C6_9 F4_9 116.8(11) . . ?
C5_9 C6_9 C1_9 123.5(11) . . ?
F4_9 C6_9 C1_9 118.3(11) . . ?
C6_9 C5_9 C4_9 113.6(11) . . ?
C6_9 C5_9 C30A_9 120.9(16) . . ?
C4_9 C5_9 C30A_9 122.6(16) . . ?
C6_9 C5_9 C30B_9 126.7(14) . . ?
C4_9 C5_9 C30B_9 119.6(14) . . ?
C3_9 C4_9 F6_9 118.3(9) . . ?
C3_9 C4_9 C5_9 126.0(11) . . ?
F6_9 C4_9 C5_9 115.3(10) . . ?
C4_9 C3_9 C2_9 114.4(10) . . ?
C4_9 C3_9 C20_9 121.6(10) . . ?
C2_9 C3_9 C20_9 123.8(10) . . ?
F2_9 C2_9 C1_9 119.8(11) . . ?
F2_9 C2_9 C3_9 117.1(9) . . ?
C1_9 C2_9 C3_9 123.0(11) . . ?
C15_9 C10_9 C11_9 120.8(11) . . ?
C15_9 C10_9 C1_9 122.2(11) . . ?
C11_9 C10_9 C1_9 116.9(10) . . ?
C12_9 C11_9 C10_9 117.9(10) . . ?
C11_9 C12_9 C13_9 122.4(10) . . ?
C14_9 C13_9 C12_9 117.2(10) . . ?
C14_9 C13_9 C16_9 120.8(10) . . ?
C12_9 C13_9 C16_9 122.0(10) . . ?
C13_9 C14_9 C15_9 121.7(11) . . ?
C10_9 C15_9 C14_9 119.8(11) . . ?
O161_9 C16_9 O162_9 121.5(10) . . ?
O161_9 C16_9 C13_9 120.2(9) . . ?
O162_9 C16_9 C13_9 118.2(10) . . ?
O161_9 C16_9 Ca13 47.2(5) . 4_643 ?
O162_9 C16_9 Ca13 74.4(6) . 4_643 ?
C13_9 C16_9 Ca13 167.1(7) . 4_643 ?
C16_9 O161_9 Ca13 110.4(7) . 4_643 ?
C16_9 O162_9 Ca12 132.2(6) . . ?
C16_9 O162_9 Ca13 81.1(6) . 4_643 ?
Ca12 O162_9 Ca13 86.9(2) . 4_643 ?
C21_9 C20_9 C25_9 119.1(9) . . ?
C21_9 C20_9 C3_9 120.5(10) . . ?
C25_9 C20_9 C3_9 120.4(9) . . ?
C20_9 C21_9 C22_9 119.4(10) . . ?
C23_9 C22_9 C21_9 119.2(8) . . ?
C24_9 C23_9 C22_9 119.3(8) . . ?
C24_9 C23_9 C26_9 123.8(9) . . ?
C22_9 C23_9 C26_9 116.9(8) . . ?
C25_9 C24_9 C23_9 121.1(10) . . ?
C24_9 C25_9 C20_9 121.8(10) . . ?
O262_9 C26_9 O261_9 121.8(8) . . ?
O262_9 C26_9 C23_9 119.4(8) . . ?
O261_9 C26_9 C23_9 118.5(8) . . ?
O262_9 C26_9 Ca5 55.7(4) . 1_545 ?
O261_9 C26_9 Ca5 67.2(5) . 1_545 ?
C23_9 C26_9 Ca5 162.4(7) . 1_545 ?
C26_9 O262_9 Ca4 134.8(5) . 4_644 ?
C26_9 O262_9 Ca5 99.4(6) . 1_545 ?
Ca4 O262_9 Ca5 96.8(2) 4_644 1_545 ?
C26_9 O261_9 Ca6 140.9(6) . 2_664 ?
C26_9 O261_9 Ca5 87.2(5) . 1_545 ?
Ca6 O261_9 Ca5 93.2(2) 2_664 1_545 ?
C35A_9 C30A_9 C5_9 129(3) . . ?
C35A_9 C30A_9 C31A_9 119(3) . . ?
C5_9 C30A_9 C31A_9 109(2) . . ?
C32A_9 C31A_9 C30A_9 114(3) . . ?
C33A_9 C32A_9 C31A_9 124(3) . . ?
C32A_9 C33A_9 C34A_9 120(2) . . ?
C32A_9 C33A_9 C36A_9 125(3) . . ?
C34A_9 C33A_9 C36A_9 114(2) . . ?
O36A_9 C36A_9 O37A_9 128(2) . . ?
O36A_9 C36A_9 C33A_9 113(2) . . ?
O37A_9 C36A_9 C33A_9 118(2) . . ?
O36A_9 C36A_9 Ca1 95.5(15) . . ?
O37A_9 C36A_9 Ca1 33.5(11) . . ?
C33A_9 C36A_9 Ca1 151.3(17) . . ?
C36A_9 O36A_9 Ca10 140.5(17) . 2_665 ?
C36A_9 O37A_9 Ca1 128.6(16) . . ?
C35A_9 C34A_9 C33A_9 119(2) . . ?
C30A_9 C35A_9 C34A_9 123(3) . . ?
C31B_9 C30B_9 C35B_9 121(3) . . ?
C31B_9 C30B_9 C5_9 126(2) . . ?
C35B_9 C30B_9 C5_9 111(2) . . ?
C30B_9 C31B_9 C32B_9 120(3) . . ?
C33B_9 C32B_9 C31B_9 122(3) . . ?
C32B_9 C33B_9 C34B_9 123(2) . . ?
C32B_9 C33B_9 C36B_9 121(2) . . ?
C34B_9 C33B_9 C36B_9 115(2) . . ?
O37B_9 C36B_9 O36B_9 119(2) . . ?
O37B_9 C36B_9 C33B_9 129(2) . . ?
O36B_9 C36B_9 C33B_9 112.9(18) . . ?
C36B_9 O37B_9 Ca1 154.4(18) . . ?
Ca1 O37B_9 Ca10 94.6(5) . 2_665 ?
C33B_9 C34B_9 C35B_9 122(2) . . ?
C30B_9 C35B_9 C34B_9 111(3) . . ?
C1_10 O1_10 Ca10 156.8(10) . . ?
C1_10 O1_10 Ca1 99.5(8) . 2_664 ?
Ca10 O1_10 Ca1 100.7(4) . 2_664 ?
C1_10 O2_10 Ca2 158.0(10) . 1_554 ?
C1_10 O2_10 Ca1 97.2(9) . 2_664 ?
Ca2 O2_10 Ca1 97.9(4) 1_554 2_664 ?
O2_10 C1_10 O1_10 117.6(13) . . ?
O2_10 C1_10 C2_10 122.3(12) . . ?
O1_10 C1_10 C2_10 119.9(11) . . ?
O2_10 C1_10 Ca1 60.1(8) . 2_664 ?
O1_10 C1_10 Ca1 57.6(8) . 2_664 ?
C2_10 C1_10 Ca1 177.3(8) . 2_664 ?
C1_11 O1_11 Ca15 149.8(10) . 2_664 ?
C1_11 O1_11 Ca11 103.8(8) . 2_664 ?
Ca15 O1_11 Ca11 105.7(4) 2_664 2_664 ?
C1_11 O2_11 Ca12 170.8(8) . . ?
C1_11 O2_11 Ca11 87.1(8) . 2_664 ?
Ca12 O2_11 Ca11 94.6(4) . 2_664 ?
O1_11 C1_11 O2_11 122.9(12) . . ?
O1_11 C1_11 C2_11 119.5(11) . . ?
O2_11 C1_11 C2_11 117.6(11) . . ?
O1_11 C1_11 Ca11 53.7(7) . 2_664 ?
O2_11 C1_11 Ca11 69.2(7) . 2_664 ?
C2_11 C1_11 Ca11 172.9(8) . 2_664 ?
C1_12 O1_12 Ca5 165.1(8) . . ?
C1_12 O1_12 Ca6 87.5(8) . 2_674 ?
Ca5 O1_12 Ca6 92.7(4) . 2_674 ?
C1_12 O2_12 Ca7 142.7(9) . 2_674 ?
C1_12 O2_12 Ca6 107.9(8) . 2_674 ?
Ca7 O2_12 Ca6 104.8(3) 2_674 2_674 ?
O2_12 C1_12 O1_12 119.2(12) . . ?
O2_12 C1_12 C2_12 121.3(11) . . ?
O1_12 C1_12 C2_12 119.2(11) . . ?
O2_12 C1_12 Ca6 50.5(7) . 2_674 ?
O1_12 C1_12 Ca6 68.9(8) . 2_674 ?
C2_12 C1_12 Ca6 171.7(8) . 2_674 ?
C1_13 O1_13 Ca1 140.1(17) . . ?
O1_13 C1_13 N1_13 135(2) . . ?
O1_13 C1_13 C2_13 112.3(19) . . ?
N1_13 C1_13 C2_13 112.6(17) . . ?
C1_13 C2_13 C3_13 97.6(15) . . ?
C4_13 C3_13 C2_13 110.9(15) . . ?
N1_13 C4_13 C3_13 100.2(15) . . ?
C1_13 N1_13 C5_13 133(2) . . ?
C1_13 N1_13 C4_13 112.1(17) . . ?
C5_13 N1_13 C4_13 114.1(18) . . ?
C1_14 O1_14 Ca2 161(2) . . ?
N1_14 C1_14 O1_14 123(2) . . ?
N1_14 C1_14 C2_14 111.7(18) . . ?
O1_14 C1_14 C2_14 126(2) . . ?
C3_14 C2_14 C1_14 105.7(18) . . ?
C2_14 C3_14 C4_14 106.8(18) . . ?
N1_14 C4_14 C3_14 105.8(18) . . ?
C1_14 N1_14 C4_14 109.8(19) . . ?
C1_14 N1_14 C5_14 128(2) . . ?
C4_14 N1_14 C5_14 120(2) . . ?
C1_15 O1_15 Ca3 155.2(9) . . ?
O1_15 C1_15 N1_15 125.9(13) . . ?
O1_15 C1_15 C2_15 125.2(12) . . ?
N1_15 C1_15 C2_15 108.9(11) . . ?
C1_15 C2_15 C3_15 104.7(12) . . ?
C2_15 C3_15 C4_15 105.6(12) . . ?
N1_15 C4_15 C3_15 103.1(11) . . ?
C1_15 N1_15 C4_15 115.4(12) . . ?
C1_15 N1_15 C5_15 119.6(12) . . ?
C4_15 N1_15 C5_15 124.8(13) . . ?
C1_16 O1_16 Ca3 128(2) . . ?
O1_16 C1_16 N1_16 129(3) . . ?
O1_16 C1_16 C2_16 118(3) . . ?
N1_16 C1_16 C2_16 110(2) . . ?
C1_16 C2_16 C3_16 103(2) . . ?
C2_16 C3_16 C4_16 105(2) . . ?
N1_16 C4_16 C3_16 100(2) . . ?
C1_16 N1_16 C4_16 112(2) . . ?
C1_16 N1_16 C5_16 122(3) . . ?
C4_16 N1_16 C5_16 117(3) . . ?
C1_17 O1_17 Ca4 157.0(8) . . ?
O1_17 C1_17 N1_17 124.9(13) . . ?
O1_17 C1_17 C2_17 126.9(12) . . ?
N1_17 C1_17 C2_17 108.1(11) . . ?
C1_17 C2_17 C3_17 102.2(11) . . ?
C4_17 C3_17 C2_17 110.3(12) . . ?
N1_17 C4_17 C3_17 99.9(12) . . ?
C1_17 N1_17 C4_17 118.4(13) . . ?
C1_17 N1_17 C5_17 119.0(13) . . ?
C4_17 N1_17 C5_17 122.6(14) . . ?
C1_18 O1_18 Ca5 148.7(14) . . ?
O1_18 C1_18 N1_18 132(2) . . ?
O1_18 C1_18 C2_18 125.0(18) . . ?
N1_18 C1_18 C2_18 100.7(14) . . ?
C3_18 C2_18 C1_18 107.8(15) . . ?
C2_18 C3_18 C4_18 102.7(16) . . ?
N1_18 C4_18 C3_18 101.6(16) . . ?
C1_18 N1_18 C4_18 121.7(18) . . ?
C1_18 N1_18 C5_18 121.0(19) . . ?
C4_18 N1_18 C5_18 117.3(19) . . ?
C1_19 O1_19 Ca6 154.0(12) . . ?
O1_19 C1_19 N1_19 125.0(15) . . ?
O1_19 C1_19 C2_19 124.6(15) . . ?
N1_19 C1_19 C2_19 110.1(13) . . ?
C1_19 C2_19 C3_19 105.9(13) . . ?
C2_19 C3_19 C4_19 102.8(12) . . ?
N1_19 C4_19 C3_19 104.9(12) . . ?
C1_19 N1_19 C5_19 127.7(14) . . ?
C1_19 N1_19 C4_19 110.4(12) . . ?
C5_19 N1_19 C4_19 121.6(14) . . ?
C1_20 O1_20 Ca8 153.6(12) . . ?
O1_20 C1_20 N1_20 132.2(16) . . ?
O1_20 C1_20 C2_20 118.6(15) . . ?
N1_20 C1_20 C2_20 109.0(13) . . ?
C1_20 C2_20 C3_20 105.5(15) . . ?
C2_20 C3_20 C4_20 105.5(14) . . ?
N1_20 C4_20 C3_20 103.1(14) . . ?
C1_20 N1_20 C5_20 121.1(16) . . ?
C1_20 N1_20 C4_20 113.2(15) . . ?
C5_20 N1_20 C4_20 124.8(18) . . ?
C1_21 O1_21 Ca8 139.8(18) . . ?
O1_21 C1_21 N1_21 127(2) . . ?
O1_21 C1_21 C2_21 125(2) . . ?
N1_21 C1_21 C2_21 107.6(16) . . ?
C3_21 C2_21 C1_21 105.9(18) . . ?
C2_21 C3_21 C4_21 103.9(19) . . ?
N1_21 C4_21 C3_21 102.7(17) . . ?
C1_21 N1_21 C5_21 126(2) . . ?
C1_21 N1_21 C4_21 113.0(19) . . ?
C5_21 N1_21 C4_21 120(2) . . ?
C1_22 O1_22 Ca9 157.6(9) . 4_644 ?
O1_22 C1_22 N1_22 129.6(15) . . ?
O1_22 C1_22 C2_22 123.7(14) . . ?
N1_22 C1_22 C2_22 106.6(12) . . ?
C3_22 C2_22 C1_22 102.8(13) . . ?
C2_22 C3_22 C4_22 111.8(13) . . ?
N1_22 C4_22 C3_22 96.3(13) . . ?
C1_22 N1_22 C5_22 120.5(16) . . ?
C1_22 N1_22 C4_22 118.8(15) . . ?
C5_22 N1_22 C4_22 119.0(16) . . ?
C1_23 O1_23 Ca11 155.9(18) . . ?
O1_23 C1_23 N1_23 124(2) . . ?
O1_23 C1_23 C2_23 119(2) . . ?
N1_23 C1_23 C2_23 116.8(16) . . ?
C1_23 C2_23 C3_23 99.5(15) . . ?
C2_23 C3_23 C4_23 105.0(16) . . ?
N1_23 C4_23 C3_23 108.8(17) . . ?
C1_23 N1_23 C5_23 134(2) . . ?
C1_23 N1_23 C4_23 104.7(16) . . ?
C5_23 N1_23 C4_23 122(2) . . ?
C1_24 O1_24 Ca12 144.6(16) . . ?
O1_24 C1_24 N1_24 125(2) . . ?
O1_24 C1_24 C2_24 129(2) . . ?
N1_24 C1_24 C2_24 105.6(18) . . ?
C1_24 C2_24 C3_24 106.2(18) . . ?
C2_24 C3_24 C4_24 105.3(19) . . ?
N1_24 C4_24 C3_24 99.8(17) . . ?
C1_24 N1_24 C4_24 116.9(18) . . ?
C1_24 N1_24 C5_24 122(2) . . ?
C4_24 N1_24 C5_24 120(2) . . ?
C1_25 O1_25 Ca12 169(4) . . ?
O1_25 C1_25 N1_25 123(3) . . ?
O1_25 C1_25 C2_25 132(3) . . ?
N1_25 C1_25 C2_25 105(2) . . ?
C1_25 C2_25 C3_25 105(2) . . ?
C4_25 C3_25 C2_25 102(2) . . ?
N1_25 C4_25 C3_25 97(2) . . ?
C1_25 N1_25 C5_25 121(3) . . ?
C1_25 N1_25 C4_25 107(3) . . ?
C5_25 N1_25 C4_25 122(3) . . ?
C1_26 O1_26 Ca13 152.5(15) . . ?
O1_26 C1_26 N1_26 123.9(19) . . ?
O1_26 C1_26 C2_26 133(2) . . ?
N1_26 C1_26 C2_26 103.3(15) . . ?
C1_26 C2_26 C3_26 103.5(17) . . ?
C2_26 C3_26 C4_26 106.1(18) . . ?
N1_26 C4_26 C3_26 98.3(17) . . ?
C1_26 N1_26 C4_26 120.5(18) . . ?
C1_26 N1_26 C5_26 110.2(19) . . ?
C4_26 N1_26 C5_26 128(2) . . ?
C1_27 O1_27 Ca13 162.8(18) . . ?
O1_27 C1_27 N1_27 125.7(19) . . ?
O1_27 C1_27 C2_27 127(2) . . ?
N1_27 C1_27 C2_27 105.7(15) . . ?
C3_27 C2_27 C1_27 107.5(17) . . ?
C2_27 C3_27 C4_27 103.7(16) . . ?
N1_27 C4_27 C3_27 105.2(16) . . ?
C1_27 N1_27 C4_27 113.8(16) . . ?
C1_27 N1_27 C5_27 115.6(19) . . ?
C4_27 N1_27 C5_27 131(2) . . ?
C1_28 O1_28 Ca14 136.5(13) . . ?
O1_28 C1_28 N1_28 133(2) . . ?
O1_28 C1_28 C2_28 119.5(19) . . ?
N1_28 C1_28 C2_28 106.4(16) . . ?
C1_28 C2_28 C3_28 107.5(18) . . ?
C4_28 C3_28 C2_28 104.0(18) . . ?
N1_28 C4_28 C3_28 104.9(18) . . ?
C1_28 N1_28 C5_28 126(2) . . ?
C1_28 N1_28 C4_28 112.9(18) . . ?
C5_28 N1_28 C4_28 121(2) . . ?
C1_29 O1_29 Ca14 162.5(14) . . ?
O1_29 C1_29 N1_29 128.7(18) . . ?
O1_29 C1_29 C2_29 120.4(17) . . ?
N1_29 C1_29 C2_29 110.5(15) . . ?
C1_29 C2_29 C3_29 107.0(16) . . ?
C2_29 C3_29 C4_29 104.4(16) . . ?
N1_29 C4_29 C3_29 106.7(16) . . ?
C1_29 N1_29 C5_29 116.7(19) . . ?
C1_29 N1_29 C4_29 110.0(16) . . ?
C5_29 N1_29 C4_29 129(2) . . ?
O1_30 C1_30 N1_30 128(2) . . ?
O1_30 C1_30 C2_30 121(2) . . ?
N1_30 C1_30 C2_30 109.9(18) . . ?
C1_30 C2_30 C3_30 105.3(17) . . ?
C2_30 C3_30 C4_30 104.1(17) . . ?
N1_30 C4_30 C3_30 102.3(18) . . ?
C1_30 N1_30 C5_30 130(2) . . ?
C1_30 N1_30 C4_30 112.5(18) . . ?
C5_30 N1_30 C4_30 117(2) . . ?
O1_31 C1_31 N1_31 125.9(15) . . ?
O1_31 C1_31 C2_31 127.7(15) . . ?
N1_31 C1_31 C2_31 106.4(13) . . ?
C1_31 C2_31 C3_31 106.9(13) . . ?
C4_31 C3_31 C2_31 101.4(14) . . ?
N1_31 C4_31 C3_31 109.6(15) . . ?
C1_31 N1_31 C4_31 115.5(13) . . ?
C1_31 N1_31 C5_31 119.1(14) . . ?
C4_31 N1_31 C5_31 124.9(14) . . ?
O1_32 C1_32 N1_32 128(2) . . ?
O1_32 C1_32 C2_32 116(2) . . ?
N1_32 C1_32 C2_32 111.1(18) . . ?
C1_32 C2_32 C3_32 102.4(16) . . ?
C2_32 C3_32 C4_32 109.4(17) . . ?
N1_32 C4_32 C3_32 100.4(17) . . ?
C1_32 N1_32 C4_32 111.1(18) . . ?
C1_32 N1_32 C5_32 133(2) . . ?
C4_32 N1_32 C5_32 112(2) . . ?
O1_33 C1_33 N1_33 121.8(16) . . ?
O1_33 C1_33 C2_33 125.5(17) . . ?
N1_33 C1_33 C2_33 110.2(14) . . ?
C1_33 C2_33 C3_33 104.5(14) . . ?
C4_33 C3_33 C2_33 104.6(14) . . ?
N1_33 C4_33 C3_33 108.4(15) . . ?
C1_33 N1_33 C4_33 112.1(13) . . ?
C1_33 N1_33 C5_33 121.9(16) . . ?
C4_33 N1_33 C5_33 125.7(16) . . ?
O1_34 C1_34 N1_34 123.3(16) . . ?
O1_34 C1_34 C2_34 125.8(16) . . ?
N1_34 C1_34 C2_34 110.2(13) . . ?
C1_34 C2_34 C3_34 104.9(12) . . ?
C4_34 C3_34 C2_34 105.8(12) . . ?
N1_34 C4_34 C3_34 103.7(13) . . ?
C1_34 N1_34 C5_34 124.4(16) . . ?
C1_34 N1_34 C4_34 113.5(14) . . ?
C5_34 N1_34 C4_34 121.6(15) . . ?
O1_35 C1_35 N1_35 123(2) . . ?
O1_35 C1_35 C2_35 127.7(19) . . ?
N1_35 C1_35 C2_35 108.8(15) . . ?
C1_35 C2_35 C3_35 103.9(14) . . ?
C4_35 C3_35 C2_35 108.2(15) . . ?
N1_35 C4_35 C3_35 103.7(15) . . ?
C1_35 N1_35 C5_35 121.1(19) . . ?
C1_35 N1_35 C4_35 115.3(16) . . ?
C5_35 N1_35 C4_35 122.4(19) . . ?
O1_36 C1_36 N1_36 125.0(17) . . ?
O1_36 C1_36 C2_36 126.2(16) . . ?
N1_36 C1_36 C2_36 108.8(14) . . ?
C1_36 C2_36 C3_36 105.5(13) . . ?
C4_36 C3_36 C2_36 105.0(13) . . ?
N1_36 C4_36 C3_36 104.7(14) . . ?
C1_36 N1_36 C5_36 124.7(17) . . ?
C1_36 N1_36 C4_36 114.0(14) . . ?
C5_36 N1_36 C4_36 119.6(16) . . ?

_refine_diff_density_max         1.462
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_mo_FDP_3A_a_sq_sq_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2383898'
loop_
_audit_author_name
_audit_author_address
'Sean S. Sebastian'
;Department of Chemistry, University of Cologne
Germany
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Propylenecarbonate@UoC-9
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H69 Ca5 F9 O36'
_chemical_formula_weight         2253.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   31.6786(8)
_cell_length_b                   16.5991(5)
_cell_length_c                   28.8107(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15149.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      5.066
_cell_measurement_theta_max      51.853

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.246
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            305303
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.979
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             29404
_reflns_number_gt                25369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.897
_reflns_Friedel_fraction_full    0.918

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1373P)²+4.5310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10040 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         29404
_refine_ls_number_parameters     1550
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.99432(3) 0.34403(5) 0.13573(4) 0.0319(2) Uani 1 1 d . . . . .
Ca4 Ca 0.80895(3) 0.20425(5) 0.10220(3) 0.02632(19) Uani 1 1 d . . . . .
Ca2 Ca 0.89942(3) 0.63368(6) 0.57700(4) 0.0346(2) Uani 1 1 d . . . . .
Ca3 Ca 0.69298(3) 0.26107(5) 0.10365(3) 0.02638(19) Uani 1 1 d . . . . .
Ca5 Ca 0.60302(3) -0.16459(6) 0.57246(3) 0.0305(2) Uani 1 1 d . . . . .
O1 O 0.9945(2) 0.3237(5) 0.2178(2) 0.094(2) Uani 1 1 d . . . . .
C16_1 C 0.91310(16) 0.4761(3) 0.1222(2) 0.0374(11) Uani 1 1 d . . . . .
C20_1 C 0.90297(17) 0.9882(3) 0.22166(17) 0.0365(11) Uani 1 1 d . . . . .
C21_1 C 0.93643(16) 1.0030(3) 0.1919(2) 0.0393(11) Uani 1 1 d . . . . .
H21_1 H 0.957187 0.962345 0.187682 0.047 Uiso 1 1 calc R U . . .
C22_1 C 0.94067(15) 1.0756(3) 0.1679(2) 0.0392(12) Uani 1 1 d . . . . .
H22_1 H 0.964196 1.084476 0.148095 0.047 Uiso 1 1 calc R U . . .
C23_1 C 0.90935(15) 1.1357(3) 0.17346(18) 0.0327(10) Uani 1 1 d . . . . .
C24_1 C 0.87470(16) 1.1194(3) 0.20297(18) 0.0378(11) Uani 1 1 d . . . . .
H24_1 H 0.852708 1.157909 0.206065 0.045 Uiso 1 1 calc R U . . .
C25_1 C 0.87259(18) 1.0473(3) 0.22747(19) 0.0403(11) Uani 1 1 d . . . . .
H25_1 H 0.849962 1.038525 0.248505 0.048 Uiso 1 1 calc R U . . .
C26_1 C 0.91108(14) 1.2102(3) 0.14615(17) 0.0309(10) Uani 1 1 d . . . . .
C30_1 C 0.87963(18) 0.8161(3) 0.36385(19) 0.0407(12) Uani 1 1 d . . . . .
C31_1 C 0.9076(2) 0.7704(4) 0.3909(2) 0.0553(16) Uani 1 1 d . . . . .
H31_1 H 0.932177 0.748557 0.376751 0.066 Uiso 1 1 calc R U . . .
C32_1 C 0.90078(19) 0.7566(4) 0.4362(2) 0.0493(14) Uani 1 1 d . . . . .
H32_1 H 0.919807 0.723981 0.453450 0.059 Uiso 1 1 calc R U . . .
C33_1 C 0.86559(18) 0.7904(4) 0.45791(19) 0.0441(12) Uani 1 1 d . . . . .
C34_1 C 0.8384(2) 0.8387(4) 0.4331(2) 0.0458(13) Uani 1 1 d . . . . .
H34_1 H 0.814757 0.862102 0.448152 0.055 Uiso 1 1 calc R U . . .
C35_1 C 0.84529(19) 0.8536(3) 0.38632(18) 0.0408(12) Uani 1 1 d . . . . .
H35_1 H 0.827065 0.888626 0.369623 0.049 Uiso 1 1 calc R U . . .
C36_1 C 0.8573(2) 0.7720(4) 0.5087(2) 0.0483(14) Uani 1 1 d . . . . .
C1_1 C 0.89768(18) 0.7600(3) 0.23738(19) 0.0409(12) Uani 1 1 d . . . . .
F2_1 F 0.91013(13) 0.8429(2) 0.17340(11) 0.0521(8) Uani 1 1 d . . . . .
C2_1 C 0.90148(17) 0.8367(3) 0.21934(18) 0.0389(11) Uani 1 1 d . . . . .
O261_1 O 0.87607(10) 1.24404(19) 0.13545(12) 0.0329(7) Uani 1 1 d . . . . .
C3_1 C 0.89795(17) 0.9091(3) 0.24447(19) 0.0385(11) Uani 1 1 d . . . . .
O262_1 O 0.94586(11) 1.2356(2) 0.13226(15) 0.0414(8) Uani 1 1 d . . . . .
F4_1 F 0.88664(11) 0.96616(19) 0.31764(11) 0.0459(7) Uani 1 1 d . . . . .
C4_1 C 0.88983(18) 0.8986(3) 0.29137(18) 0.0374(11) Uani 1 1 d . . . . .
O361_1 O 0.82096(15) 0.7820(3) 0.52417(14) 0.0517(10) Uani 1 1 d . . . . .
C5_1 C 0.88567(18) 0.8258(3) 0.31347(19) 0.0408(12) Uani 1 1 d . . . . .
O362_1 O 0.88846(15) 0.7448(3) 0.53219(15) 0.0625(13) Uani 1 1 d . . . . .
F6_1 F 0.88479(13) 0.68534(19) 0.30522(12) 0.0554(9) Uani 1 1 d . . . . .
C6_1 C 0.8899(2) 0.7572(3) 0.2856(2) 0.0450(13) Uani 1 1 d . . . . .
C10_1 C 0.90093(17) 0.6858(3) 0.2095(2) 0.0406(12) Uani 1 1 d . . . . .
C11_1 C 0.92540(19) 0.6216(3) 0.2233(2) 0.0475(13) Uani 1 1 d . . . . .
H11_1 H 0.939825 0.623839 0.252159 0.057 Uiso 1 1 calc R U . . .
C12_1 C 0.92926(19) 0.5536(3) 0.1955(2) 0.0468(13) Uani 1 1 d . . . . .
H12_1 H 0.946094 0.509678 0.205753 0.056 Uiso 1 1 calc R U . . .
C13_1 C 0.90938(17) 0.5489(3) 0.1540(2) 0.0419(12) Uani 1 1 d . . . . .
C14_1 C 0.88422(19) 0.6127(3) 0.1396(2) 0.0515(14) Uani 1 1 d . . . . .
H14_1 H 0.869319 0.609017 0.111080 0.062 Uiso 1 1 calc R U . . .
C15_1 C 0.8806(2) 0.6822(4) 0.1667(3) 0.0567(17) Uani 1 1 d . . . . .
H15_1 H 0.864371 0.726664 0.156067 0.068 Uiso 1 1 calc R U . . .
O161_1 O 0.93050(11) 0.4134(2) 0.13938(14) 0.0384(8) Uani 1 1 d . . . . .
O162_1 O 0.89879(12) 0.4793(2) 0.08311(15) 0.0455(9) Uani 1 1 d . . . . .
C1_2 C 0.9151(2) 0.2000(4) 0.7442(2) 0.0490(14) Uani 1 1 d . . . . .
C2_2 C 0.9050(2) 0.2034(4) 0.7905(2) 0.0485(14) Uani 1 1 d . . . . .
C3_2 C 0.89658(17) 0.1381(3) 0.81853(19) 0.0395(12) Uani 1 1 d . . . . .
C4_2 C 0.89826(16) 0.0633(3) 0.79622(19) 0.0389(11) Uani 1 1 d . . . . .
C5_2 C 0.90929(18) 0.0533(3) 0.74967(19) 0.0426(12) Uani 1 1 d . . . . .
C6_2 C 0.9171(2) 0.1240(3) 0.72531(19) 0.0479(14) Uani 1 1 d . . . . .
C20_2 C 0.88578(19) 0.1468(3) 0.8676(2) 0.0434(12) Uani 1 1 d . . . . .
C21_2 C 0.91185(19) 0.1899(4) 0.8984(2) 0.0493(14) Uani 1 1 d . . . . .
H21_2 H 0.937641 0.211883 0.887261 0.059 Uiso 1 1 calc R U . . .
C22_2 C 0.90130(18) 0.2007(3) 0.9424(2) 0.0458(13) Uani 1 1 d . . . . .
H22_2 H 0.920021 0.229171 0.962257 0.055 Uiso 1 1 calc R U . . .
C23_2 C 0.86315(16) 0.1711(3) 0.96049(18) 0.0367(11) Uani 1 1 d . . . . .
C24_2 C 0.83668(18) 0.1281(3) 0.93160(19) 0.0419(12) Uani 1 1 d . . . . .
H24_2 H 0.810534 0.108153 0.942952 0.050 Uiso 1 1 calc R U . . .
C25_2 C 0.84848(18) 0.1140(4) 0.88570(19) 0.0451(13) Uani 1 1 d . . . . .
H25_2 H 0.830991 0.081797 0.866399 0.054 Uiso 1 1 calc R U . . .
C26_2 C 0.85042(19) 0.1898(3) 1.00928(18) 0.0406(12) Uani 1 1 d . . . . .
C30_2 C 0.91015(16) -0.0268(3) 0.72666(18) 0.0368(11) Uani 1 1 d . . . . .
C31_2 C 0.94665(17) -0.0549(4) 0.7052(2) 0.0480(14) Uani 1 1 d . . . . .
H31_2 H 0.971591 -0.023128 0.706218 0.058 Uiso 1 1 calc R U . . .
C32_2 C 0.94719(18) -0.1284(4) 0.6825(2) 0.0513(15) Uani 1 1 d . . . . .
H32_2 H 0.972645 -0.148572 0.669501 0.062 Uiso 1 1 calc R U . . .
C33_2 C 0.91026(15) -0.1719(3) 0.67905(19) 0.0353(10) Uani 1 1 d . . . . .
C34_2 C 0.87358(15) -0.1460(3) 0.70201(17) 0.0339(10) Uani 1 1 d . . . . .
H34_2 H 0.848667 -0.177762 0.700662 0.041 Uiso 1 1 calc R U . . .
C35_2 C 0.87358(17) -0.0745(3) 0.72655(18) 0.0397(11) Uani 1 1 d . . . . .
H35_2 H 0.849164 -0.057806 0.743125 0.048 Uiso 1 1 calc R U . . .
C36_2 C 0.90866(14) -0.2449(3) 0.64912(17) 0.0314(10) Uani 1 1 d . . . . .
F2_2 F 0.90184(13) 0.2770(2) 0.81027(14) 0.0614(10) Uani 1 1 d . . . . .
F4_2 F 0.89075(11) -0.00320(18) 0.82133(11) 0.0449(7) Uani 1 1 d . . . . .
F6_2 F 0.92762(13) 0.1180(2) 0.67996(12) 0.0596(9) Uani 1 1 d . . . . .
O261_2 O 0.81323(12) 0.1767(2) 1.02102(13) 0.0416(8) Uani 1 1 d . . . . .
O262_2 O 0.87739(14) 0.2168(2) 1.03699(14) 0.0491(10) Uani 1 1 d . . . . .
O361_2 O 0.87295(10) -0.2729(2) 0.63783(12) 0.0334(7) Uani 1 1 d . . . . .
O362_2 O 0.94221(10) -0.2754(2) 0.63304(15) 0.0404(8) Uani 1 1 d . . . . .
C16_3 C 0.78869(13) 0.6001(3) 0.57616(16) 0.0284(9) Uani 1 1 d . . . . .
C20_3 C 0.75468(17) 0.2364(3) 0.34816(18) 0.0379(11) Uani 1 1 d . . . . .
C21_3 C 0.72943(19) 0.2915(4) 0.3234(2) 0.0455(13) Uani 1 1 d . . . . .
H21_3 H 0.713212 0.330064 0.339952 0.055 Uiso 1 1 calc R U . . .
C22_3 C 0.77798(19) 0.1799(3) 0.3225(2) 0.0456(13) Uani 1 1 d . . . . .
H22_3 H 0.794340 0.140362 0.338106 0.055 Uiso 1 1 calc R U . . .
C23_3 C 0.75196(15) 0.2359(3) 0.25016(18) 0.0330(10) Uani 1 1 d . . . . .
C24_3 C 0.77724(18) 0.1815(3) 0.2750(2) 0.0431(12) Uani 1 1 d . . . . .
H24_3 H 0.794402 0.144630 0.258254 0.052 Uiso 1 1 calc R U . . .
C25_3 C 0.72777(18) 0.2905(3) 0.2757(2) 0.0423(12) Uani 1 1 d . . . . .
H25_3 H 0.709926 0.327406 0.259869 0.051 Uiso 1 1 calc R U . . .
C26_3 C 0.75106(13) 0.2362(3) 0.19803(17) 0.0300(10) Uani 1 1 d . . . . .
C30_3 C 0.74269(18) 0.0812(3) 0.49895(17) 0.0361(11) Uani 1 1 d . . . . .
C31_3 C 0.70479(19) 0.0736(4) 0.5229(2) 0.0491(14) Uani 1 1 d . . . . .
H31_3 H 0.685651 0.117622 0.524064 0.059 Uiso 1 1 calc R U . . .
C32_3 C 0.69503(17) 0.0030(3) 0.5448(2) 0.0453(13) Uani 1 1 d . . . . .
H32_3 H 0.668098 -0.003096 0.558892 0.054 Uiso 1 1 calc R U . . .
C33_3 C 0.72402(14) -0.0606(3) 0.54686(16) 0.0300(9) Uani 1 1 d . . . . .
C34_3 C 0.76244(15) -0.0524(3) 0.52288(18) 0.0356(10) Uani 1 1 d . . . . .
H34_3 H 0.782360 -0.095204 0.522851 0.043 Uiso 1 1 calc R U . . .
C35_3 C 0.77108(17) 0.0189(3) 0.49913(18) 0.0372(11) Uani 1 1 d . . . . .
H35_3 H 0.797006 0.024431 0.482867 0.045 Uiso 1 1 calc R U . . .
C36_3 C 0.71373(13) -0.1362(3) 0.57100(16) 0.0291(9) Uani 1 1 d . . . . .
C1_3 C 0.76118(19) 0.3038(3) 0.4742(2) 0.0433(12) Uani 1 1 d . . . . .
F2_3 F 0.76603(12) 0.37357(19) 0.40390(11) 0.0513(8) Uani 1 1 d . . . . .
C2_3 C 0.76057(18) 0.3036(3) 0.42620(19) 0.0398(11) Uani 1 1 d . . . . .
O261_3 O 0.78396(10) 0.2120(2) 0.17741(12) 0.0352(7) Uani 1 1 d . . . . .
C3_3 C 0.75543(17) 0.2342(3) 0.39914(18) 0.0372(11) Uani 1 1 d . . . . .
O262_3 O 0.71829(11) 0.2614(2) 0.17936(12) 0.0369(8) Uani 1 1 d . . . . .
F6_3 F 0.74394(12) 0.09431(18) 0.40077(11) 0.0494(8) Uani 1 1 d . . . . .
C4_3 C 0.7509(2) 0.1628(3) 0.42488(19) 0.0422(12) Uani 1 1 d . . . . .
O361_3 O 0.74247(10) -0.1857(2) 0.58060(13) 0.0355(7) Uani 1 1 d . . . . .
C5_3 C 0.75120(18) 0.1574(3) 0.47310(17) 0.0374(11) Uani 1 1 d . . . . .
O362_3 O 0.67576(10) -0.1515(2) 0.58111(13) 0.0353(7) Uani 1 1 d . . . . .
F4_3 F 0.75624(11) 0.22814(17) 0.54333(11) 0.0437(7) Uani 1 1 d . . . . .
C6_3 C 0.75662(17) 0.2292(3) 0.49604(18) 0.0362(11) Uani 1 1 d . . . . .
C10_3 C 0.76846(17) 0.3800(3) 0.50196(17) 0.0377(11) Uani 1 1 d . . . . .
C11_3 C 0.73816(17) 0.4408(3) 0.49966(18) 0.0378(11) Uani 1 1 d . . . . .
H11_3 H 0.713772 0.434336 0.480827 0.045 Uiso 1 1 calc R U . . .
C12_3 C 0.74406(15) 0.5110(3) 0.52531(18) 0.0331(10) Uani 1 1 d . . . . .
H12_3 H 0.723091 0.551902 0.524839 0.040 Uiso 1 1 calc R U . . .
C13_3 C 0.78055(15) 0.5217(3) 0.55168(18) 0.0335(10) Uani 1 1 d . . . . .
C14_3 C 0.81093(16) 0.4605(3) 0.5542(2) 0.0421(12) Uani 1 1 d . . . . .
H14_3 H 0.835431 0.466678 0.572928 0.051 Uiso 1 1 calc R U . . .
C15_3 C 0.80423(19) 0.3904(3) 0.5286(2) 0.0465(13) Uani 1 1 d . . . . .
H15_3 H 0.824794 0.348777 0.529537 0.056 Uiso 1 1 calc R U . . .
O161_3 O 0.75850(10) 0.64548(19) 0.58631(12) 0.0325(7) Uani 1 1 d . . . . .
O162_3 O 0.82615(10) 0.6201(2) 0.58392(13) 0.0364(8) Uani 1 1 d . . . . .
C10_4 C 0.9226(2) 0.2749(4) 0.7168(2) 0.0522(14) Uani 0.489(12) 1 d . U P A 1
C11_4 C 0.9552(5) 0.3294(8) 0.7308(6) 0.053(3) Uani 0.489(12) 1 d . U P A 1
H11_4 H 0.973680 0.316225 0.755594 0.064 Uiso 0.489(12) 1 calc R U P A 1
C12_4 C 0.9591(5) 0.4003(9) 0.7077(6) 0.060(3) Uani 0.489(12) 1 d . U P A 1
H12_4 H 0.983567 0.432573 0.712326 0.072 Uiso 0.489(12) 1 calc R U P A 1
C13_4 C 0.9292(9) 0.4251(17) 0.6788(8) 0.060(5) Uani 0.489(12) 1 d . U P A 1
C14_4 C 0.9006(7) 0.3733(13) 0.6598(8) 0.058(4) Uani 0.489(12) 1 d . U P A 1
H14_4 H 0.886131 0.386793 0.631955 0.070 Uiso 0.489(12) 1 calc R U P A 1
C15_4 C 0.8933(7) 0.3017(12) 0.6815(7) 0.056(4) Uani 0.489(12) 1 d . U P A 1
H15_4 H 0.869326 0.269985 0.673687 0.067 Uiso 0.489(12) 1 calc R U P A 1
C16_4 C 0.9379(11) 0.5086(16) 0.6526(11) 0.059(5) Uani 0.489(12) 1 d . U P A 1
O161_4 O 0.9695(5) 0.5478(8) 0.6610(6) 0.061(3) Uani 0.489(12) 1 d . U P A 1
O162_4 O 0.9080(10) 0.5325(15) 0.6315(8) 0.055(3) Uani 0.489(12) 1 d . U P A 1
C10_5 C 0.9226(2) 0.2749(4) 0.7168(2) 0.0522(14) Uani 0.511(12) 1 d . U P A 2
C11_5 C 0.9639(4) 0.2970(10) 0.7036(6) 0.064(3) Uani 0.511(12) 1 d . U P A 2
H11_5 H 0.986919 0.262430 0.710847 0.076 Uiso 0.511(12) 1 calc R U P A 2
C12_5 C 0.9712(4) 0.3666(9) 0.6807(6) 0.060(3) Uani 0.511(12) 1 d . U P A 2
H12_5 H 0.999252 0.383706 0.674465 0.071 Uiso 0.511(12) 1 calc R U P A 2
C13_5 C 0.9346(6) 0.4163(12) 0.6655(6) 0.038(3) Uani 0.511(12) 1 d . U P A 2
C14_5 C 0.8944(6) 0.3838(11) 0.6758(6) 0.044(3) Uani 0.511(12) 1 d . U P A 2
H14_5 H 0.870010 0.412377 0.665882 0.053 Uiso 0.511(12) 1 calc R U P A 2
C15_5 C 0.8888(6) 0.3110(11) 0.7001(6) 0.052(3) Uani 0.511(12) 1 d . U P A 2
H15_5 H 0.861489 0.288517 0.704401 0.063 Uiso 0.511(12) 1 calc R U P A 2
C16_5 C 0.9405(10) 0.4937(13) 0.6421(9) 0.047(4) Uani 0.511(12) 1 d . U P A 2
O161_5 O 0.9760(5) 0.5263(8) 0.6449(6) 0.061(3) Uani 0.511(12) 1 d . U P A 2
O162_5 O 0.9094(9) 0.5190(14) 0.6169(8) 0.055(3) Uani 0.511(12) 1 d . U P A 2
C1_6 C 0.50082(15) -0.1411(4) 0.5338(2) 0.0492(15) Uani 1 1 d . . . . .
C2_6 C 0.5003(2) -0.1350(9) 0.4818(3) 0.097(4) Uani 1 1 d . . . . .
H2A_6 H 0.529059 -0.142189 0.469885 0.146 Uiso 1 1 calc R U . . .
H2B_6 H 0.489691 -0.081962 0.472644 0.146 Uiso 1 1 calc R U . . .
H2C_6 H 0.481962 -0.177036 0.469072 0.146 Uiso 1 1 calc R U . . .
O11_6 O 0.46926(14) -0.1257(4) 0.55736(19) 0.0832(19) Uani 1 1 d . . . . .
O12_6 O 0.53308(12) -0.1648(3) 0.55320(16) 0.0564(11) Uani 1 1 d . . . . .
O1_7 O 0.89240(18) 0.5575(4) 0.5063(2) 0.093(2) Uani 0.547(16) 1 d D U P A 2
O2_7 O 0.8381(5) 0.6012(10) 0.4651(6) 0.098(4) Uani 0.547(16) 1 d D U P A 2
O3_7 O 0.8872(6) 0.5389(13) 0.4278(5) 0.122(5) Uani 0.547(16) 1 d D U P A 2
C1_7 C 0.8743(6) 0.5646(12) 0.4697(5) 0.100(4) Uani 0.547(16) 1 d D U P A 2
C2_7 C 0.8534(7) 0.5534(19) 0.3926(7) 0.133(6) Uani 0.547(16) 1 d D U P A 2
H2A_7 H 0.849869 0.507649 0.370907 0.160 Uiso 0.547(16) 1 calc R U P A 2
H2B_7 H 0.857565 0.604086 0.375151 0.160 Uiso 0.547(16) 1 calc R U P A 2
C3_7 C 0.8166(7) 0.5592(18) 0.4292(8) 0.130(6) Uani 0.547(16) 1 d D U P A 2
H3_7 H 0.811723 0.503284 0.440915 0.156 Uiso 0.547(16) 1 calc R U P A 2
C4_7 C 0.7743(9) 0.590(2) 0.4125(12) 0.186(12) Uani 0.547(16) 1 d D U P A 2
H4A_7 H 0.773000 0.648363 0.416244 0.279 Uiso 0.547(16) 1 calc R U P A 2
H4B_7 H 0.751697 0.564624 0.430706 0.279 Uiso 0.547(16) 1 calc R U P A 2
H4C_7 H 0.770634 0.576004 0.379629 0.279 Uiso 0.547(16) 1 calc R U P A 2
O1_8 O 0.89240(18) 0.5575(4) 0.5063(2) 0.093(2) Uani 0.453(16) 1 d D U P A 1
O2_8 O 0.8293(8) 0.5775(18) 0.4657(10) 0.145(7) Uani 0.453(16) 1 d D U P A 1
O3_8 O 0.8743(7) 0.4868(16) 0.4442(8) 0.142(6) Uani 0.453(16) 1 d D U P A 1
C1_8 C 0.8663(8) 0.5454(17) 0.4762(8) 0.130(6) Uani 0.453(16) 1 d D U P A 1
C2_8 C 0.8482(9) 0.4981(18) 0.4036(10) 0.141(7) Uani 0.453(16) 1 d D U P A 1
H2A_8 H 0.828144 0.452960 0.399539 0.170 Uiso 0.453(16) 1 calc R U P A 1
H2B_8 H 0.865541 0.503704 0.375160 0.170 Uiso 0.453(16) 1 calc R U P A 1
C3_8 C 0.8252(11) 0.5768(19) 0.4152(11) 0.151(8) Uani 0.453(16) 1 d D U P A 1
H3_8 H 0.794627 0.566641 0.408604 0.181 Uiso 0.453(16) 1 calc R U P A 1
C4_8 C 0.8329(13) 0.6602(19) 0.4025(13) 0.173(13) Uani 0.453(16) 1 d D U P A 1
H4A_8 H 0.843023 0.689923 0.429703 0.259 Uiso 0.453(16) 1 calc R U P A 1
H4B_8 H 0.806661 0.684623 0.391263 0.259 Uiso 0.453(16) 1 calc R U P A 1
H4C_8 H 0.854300 0.662396 0.377933 0.259 Uiso 0.453(16) 1 calc R U P A 1
O1_9 O 0.83326(15) -0.1055(2) 0.60772(18) 0.0590(11) Uani 1 1 d D U . B 1
O2_9 O 0.8486(3) 0.0248(4) 0.6100(4) 0.129(3) Uani 1 1 d D U . B 1
O3_9 O 0.7884(3) -0.0227(5) 0.6392(4) 0.129(3) Uani 1 1 d D U . B 1
C1_9 C 0.8252(3) -0.0408(5) 0.6167(4) 0.088(2) Uani 1 1 d D U . B 1
C2_9 C 0.7870(5) 0.0631(8) 0.6467(7) 0.158(4) Uani 1 1 d D U . B 1
H2A_9 H 0.781825 0.075243 0.679879 0.189 Uiso 1 1 calc R U . B 1
H2B_9 H 0.764282 0.087914 0.627982 0.189 Uiso 1 1 calc R U . B 1
C3_9 C 0.8301(5) 0.0953(8) 0.6317(7) 0.161(4) Uani 1 1 d D U . B 1
H3_9 H 0.846462 0.104988 0.660871 0.193 Uiso 1 1 calc R U . B 1
C4_9 C 0.8395(8) 0.1695(12) 0.5986(9) 0.242(10) Uani 1 1 d D U . B 1
H4A_9 H 0.813206 0.187036 0.583776 0.363 Uiso 1 1 calc R U . B 1
H4B_9 H 0.859793 0.153261 0.574678 0.363 Uiso 1 1 calc R U . B 1
H4C_9 H 0.851287 0.213924 0.616825 0.363 Uiso 1 1 calc R U . B 1
O1_10 O 0.83106(12) 1.0660(2) 0.10771(16) 0.0479(9) Uani 0.372(6) 1 d D U P C 1
O2_10 O 0.8531(6) 0.9396(6) 0.0940(5) 0.073(4) Uani 0.372(6) 1 d D U P C 1
O3_10 O 0.8728(6) 1.0299(9) 0.0442(6) 0.097(4) Uani 0.372(6) 1 d D U P C 1
C1_10 C 0.8524(6) 1.0154(8) 0.0851(6) 0.065(4) Uani 0.372(6) 1 d D U P C 1
C2_10 C 0.8884(10) 0.9555(11) 0.0220(8) 0.091(5) Uani 0.372(6) 1 d D U P C 1
H2A_10 H 0.918491 0.959961 0.012883 0.109 Uiso 0.372(6) 1 calc R U P C 1
H2B_10 H 0.871287 0.940201 -0.005364 0.109 Uiso 0.372(6) 1 calc R U P C 1
C3_10 C 0.8823(9) 0.8981(10) 0.0619(8) 0.095(5) Uani 0.372(6) 1 d D U P C 1
H3_10 H 0.910038 0.894264 0.078274 0.114 Uiso 0.372(6) 1 calc R U P C 1
C4_10 C 0.8730(10) 0.8174(9) 0.0437(10) 0.112(9) Uani 0.372(6) 1 d D U P C 1
H4A_10 H 0.844377 0.801638 0.052880 0.168 Uiso 0.372(6) 1 calc R U P C 1
H4B_10 H 0.893346 0.778759 0.056418 0.168 Uiso 0.372(6) 1 calc R U P C 1
H4C_10 H 0.875108 0.818008 0.009814 0.168 Uiso 0.372(6) 1 calc R U P C 1
O1_11 O 0.83106(12) 1.0660(2) 0.10771(16) 0.0479(9) Uani 0.628(6) 1 d D U P C 2
O2_11 O 0.8293(4) 0.9332(6) 0.1204(5) 0.108(3) Uani 0.628(6) 1 d D U P C 2
O3_11 O 0.7813(3) 1.0037(7) 0.1527(5) 0.105(3) Uani 0.628(6) 1 d D U P C 2
C1_11 C 0.8145(4) 1.0056(7) 0.1248(5) 0.079(3) Uani 0.628(6) 1 d D U P C 2
C2_11 C 0.7718(6) 0.9283(11) 0.1706(8) 0.124(5) Uani 0.628(6) 1 d D U P C 2
H2A_11 H 0.744003 0.908929 0.159497 0.149 Uiso 0.628(6) 1 calc R U P C 2
H2B_11 H 0.771920 0.928720 0.204981 0.149 Uiso 0.628(6) 1 calc R U P C 2
C3_11 C 0.8066(6) 0.8789(9) 0.1519(7) 0.117(5) Uani 0.628(6) 1 d D U P C 2
H3_11 H 0.824784 0.853586 0.176259 0.141 Uiso 0.628(6) 1 calc R U P C 2
C4_11 C 0.7807(8) 0.8212(15) 0.1257(10) 0.175(10) Uani 0.628(6) 1 d D U P C 2
H4A_11 H 0.768479 0.781670 0.147079 0.262 Uiso 0.628(6) 1 calc R U P C 2
H4B_11 H 0.798411 0.793425 0.102848 0.262 Uiso 0.628(6) 1 calc R U P C 2
H4C_11 H 0.758005 0.850070 0.109665 0.262 Uiso 0.628(6) 1 calc R U P C 2
O1_12 O 0.61007(16) -0.1118(3) 0.49449(14) 0.0589(11) Uani 1 1 d D U . D 1
O2_12 O 0.66918(18) -0.1392(4) 0.4580(2) 0.0784(15) Uani 1 1 d D U . D 1
O3_12 O 0.6177(3) -0.0747(6) 0.4218(2) 0.129(3) Uani 1 1 d D U . D 1
C1_12 C 0.6319(3) -0.1089(6) 0.4611(3) 0.075(2) Uani 1 1 d D U . D 1
C2_12 C 0.6517(4) -0.0766(10) 0.3871(4) 0.127(4) Uani 1 1 d D U . D 1
H2A_12 H 0.665041 -0.023063 0.383524 0.152 Uiso 1 1 calc R U . D 1
H2B_12 H 0.641199 -0.095235 0.356603 0.152 Uiso 1 1 calc R U . D 1
C3_12 C 0.6818(4) -0.1366(9) 0.4083(4) 0.112(3) Uani 1 1 d D U . D 1
H3_12 H 0.676340 -0.190674 0.394181 0.135 Uiso 1 1 calc R U . D 1
C4_12 C 0.7265(4) -0.1146(11) 0.3997(5) 0.153(6) Uani 1 1 d D U . D 1
H4A_12 H 0.744810 -0.159590 0.408674 0.229 Uiso 1 1 calc R U . D 1
H4B_12 H 0.733780 -0.066917 0.418027 0.229 Uiso 1 1 calc R U . D 1
H4C_12 H 0.730443 -0.102884 0.366621 0.229 Uiso 1 1 calc R U . D 1
O1_13 O 0.9917(3) 0.7891(8) 0.3046(5) 0.153(4) Uani 1 1 d D U . E 1
O2_13 O 0.9921(2) 0.9214(7) 0.2892(4) 0.124(3) Uani 1 1 d D U . E 1
O3_13 O 0.9927(2) 0.8782(6) 0.3608(3) 0.121(3) Uani 1 1 d D U . E 1
C1_13 C 0.9920(4) 0.8577(9) 0.3168(5) 0.115(3) Uani 1 1 d D U . E 1
C2_13 C 0.9924(5) 0.9639(9) 0.3633(5) 0.142(4) Uani 1 1 d D U . E 1
H2A_13 H 1.017549 0.983597 0.380217 0.170 Uiso 1 1 calc R U . E 1
H2B_13 H 0.966782 0.982907 0.379727 0.170 Uiso 1 1 calc R U . E 1
C3_13 C 0.9927(4) 0.9938(10) 0.3142(5) 0.130(4) Uani 1 1 d D U . E 1
H3_13 H 1.022218 1.013585 0.309933 0.156 Uiso 1 1 calc R U . E 1
C4_13 C 0.9651(8) 1.0697(14) 0.3021(10) 0.266(10) Uani 1 1 d D U . E 1
H4A_13 H 0.942022 1.053871 0.281404 0.399 Uiso 1 1 calc R U . E 1
H4B_13 H 0.982728 1.110215 0.286722 0.399 Uiso 1 1 calc R U . E 1
H4C_13 H 0.953368 1.092467 0.330753 0.399 Uiso 1 1 calc R U . E 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O161_4 2.251(16) 2_764 ?
Ca1 O362_2 2.312(3) 2_754 ?
Ca1 O161_1 2.329(3) . ?
Ca1 O161_5 2.364(14) 2_764 ?
Ca1 O262_1 2.368(3) 1_545 ?
Ca1 O1 2.390(7) . ?
Ca1 O12_6 2.535(5) 4_654 ?
Ca1 O11_6 2.585(5) 4_654 ?
Ca1 C1_6 2.950(7) 4_654 ?
Ca1 Ca5 3.5851(13) 4_654 ?
Ca1 Ca2 3.7854(13) 2_764 ?
Ca4 O261_3 2.310(3) . ?
Ca4 O261_2 2.387(4) 1_554 ?
Ca4 O161_3 2.393(3) 4_644 ?
Ca4 O1_10 2.404(4) 1_545 ?
Ca4 O261_1 2.424(3) 1_545 ?
Ca4 O362_3 2.517(3) 4_654 ?
Ca4 O361_3 2.526(3) 4_654 ?
Ca4 O262_2 2.876(5) 1_554 ?
Ca4 C36_3 2.888(5) 4_654 ?
Ca4 C26_2 2.992(6) 1_554 ?
Ca4 Ca5 3.6401(12) 4_654 ?
Ca4 Ca3 3.7932(12) . ?
Ca2 O162_5 2.25(3) . ?
Ca2 O362_1 2.277(5) . ?
Ca2 O11_6 2.287(4) 3 ?
Ca2 O162_4 2.32(3) . ?
Ca2 O162_3 2.341(3) . ?
Ca2 O1_7 2.408(5) . ?
Ca2 O1_8 2.408(5) . ?
Ca2 O361_2 2.486(3) 1_565 ?
Ca2 O362_2 2.592(4) 1_565 ?
Ca2 C36_2 2.910(5) 1_565 ?
Ca2 Ca3 3.6919(12) 4_655 ?
Ca3 O262_3 2.324(3) . ?
Ca3 O361_3 2.325(3) 4_654 ?
Ca3 O361_1 2.358(4) 4_644 ?
Ca3 O1_9 2.369(4) 4_654 ?
Ca3 O361_2 2.377(3) 4_654 ?
Ca3 O162_3 2.484(3) 4_644 ?
Ca3 O161_3 2.509(3) 4_644 ?
Ca3 C16_3 2.847(5) 4_644 ?
Ca3 C36_1 3.171(6) 4_644 ?
Ca5 O12_6 2.284(4) . ?
Ca5 O262_2 2.304(4) 4_644 ?
Ca5 O362_3 2.328(3) . ?
Ca5 O162_1 2.409(4) 4_645 ?
Ca5 O1_12 2.422(4) . ?
Ca5 O261_1 2.456(3) 4_635 ?
Ca5 O161_1 2.553(4) 4_645 ?
Ca5 C16_1 2.788(5) 4_645 ?
Ca5 O262_1 2.848(4) 4_635 ?
Ca5 C26_1 3.004(5) 4_635 ?
C16_1 O162_1 1.215(7) . ?
C16_1 O161_1 1.278(6) . ?
C16_1 C13_1 1.520(8) . ?
C20_1 C25_1 1.384(7) . ?
C20_1 C21_1 1.385(8) . ?
C20_1 C3_1 1.477(7) . ?
C21_1 C22_1 1.396(7) . ?
C22_1 C23_1 1.417(7) . ?
C23_1 C24_1 1.415(7) . ?
C23_1 C26_1 1.467(7) . ?
C24_1 C25_1 1.390(7) . ?
C26_1 O262_1 1.245(6) . ?
C26_1 O261_1 1.280(6) . ?
C30_1 C31_1 1.404(8) . ?
C30_1 C35_1 1.411(8) . ?
C30_1 C5_1 1.473(7) . ?
C31_1 C32_1 1.343(9) . ?
C32_1 C33_1 1.395(9) . ?
C33_1 C34_1 1.376(8) . ?
C33_1 C36_1 1.518(8) . ?
C34_1 C35_1 1.387(8) . ?
C36_1 O361_1 1.244(8) . ?
C36_1 O362_1 1.281(8) . ?
C1_1 C2_1 1.380(8) . ?
C1_1 C6_1 1.411(8) . ?
C1_1 C10_1 1.474(8) . ?
F2_1 C2_1 1.356(6) . ?
C2_1 C3_1 1.408(8) . ?
C3_1 C4_1 1.386(7) . ?
F4_1 C4_1 1.357(6) . ?
C4_1 C5_1 1.372(7) . ?
C5_1 C6_1 1.401(8) . ?
F6_1 C6_1 1.330(6) . ?
C10_1 C11_1 1.377(8) . ?
C10_1 C15_1 1.390(9) . ?
C11_1 C12_1 1.390(8) . ?
C12_1 C13_1 1.354(9) . ?
C13_1 C14_1 1.388(8) . ?
C14_1 C15_1 1.399(8) . ?
C1_2 C2_2 1.372(9) . ?
C1_2 C6_2 1.376(8) . ?
C1_2 C10_5 1.491(8) . ?
C1_2 C10_4 1.491(8) . ?
C2_2 F2_2 1.351(7) . ?
C2_2 C3_2 1.379(8) . ?
C3_2 C4_2 1.398(7) . ?
C3_2 C20_2 1.462(7) . ?
C4_2 F4_2 1.342(6) . ?
C4_2 C5_2 1.396(8) . ?
C5_2 C6_2 1.389(8) . ?
C5_2 C30_2 1.485(7) . ?
C6_2 F6_2 1.352(6) . ?
C20_2 C25_2 1.401(8) . ?
C20_2 C21_2 1.407(8) . ?
C21_2 C22_2 1.324(9) . ?
C22_2 C23_2 1.405(7) . ?
C23_2 C24_2 1.381(7) . ?
C23_2 C26_2 1.495(7) . ?
C24_2 C25_2 1.394(8) . ?
C26_2 O261_2 1.245(7) . ?
C26_2 O262_2 1.252(7) . ?
C30_2 C31_2 1.391(7) . ?
C30_2 C35_2 1.403(7) . ?
C31_2 C32_2 1.386(8) . ?
C32_2 C33_2 1.378(7) . ?
C33_2 C34_2 1.405(7) . ?
C33_2 C36_2 1.488(7) . ?
C34_2 C35_2 1.382(7) . ?
C36_2 O362_2 1.265(6) . ?
C36_2 O361_2 1.266(6) . ?
C16_3 O161_3 1.252(5) . ?
C16_3 O162_3 1.253(6) . ?
C16_3 C13_3 1.503(6) . ?
C20_3 C22_3 1.405(8) . ?
C20_3 C21_3 1.409(8) . ?
C20_3 C3_3 1.469(7) . ?
C21_3 C25_3 1.376(8) . ?
C22_3 C24_3 1.369(8) . ?
C23_3 C25_3 1.396(7) . ?
C23_3 C24_3 1.402(7) . ?
C23_3 C26_3 1.502(7) . ?
C26_3 O262_3 1.242(6) . ?
C26_3 O261_3 1.265(6) . ?
C30_3 C35_3 1.370(8) . ?
C30_3 C31_3 1.390(8) . ?
C30_3 C5_3 1.493(7) . ?
C31_3 C32_3 1.367(8) . ?
C32_3 C33_3 1.400(7) . ?
C33_3 C34_3 1.406(7) . ?
C33_3 C36_3 1.471(6) . ?
C34_3 C35_3 1.395(7) . ?
C36_3 O361_3 1.257(6) . ?
C36_3 O362_3 1.263(5) . ?
C1_3 C2_3 1.382(8) . ?
C1_3 C6_3 1.397(7) . ?
C1_3 C10_3 1.515(7) . ?
F2_3 C2_3 1.338(6) . ?
C2_3 C3_3 1.401(7) . ?
C3_3 C4_3 1.405(7) . ?
F6_3 C4_3 1.351(6) . ?
C4_3 C5_3 1.392(7) . ?
C5_3 C6_3 1.374(7) . ?
F4_3 C6_3 1.362(6) . ?
C10_3 C15_3 1.380(8) . ?
C10_3 C11_3 1.394(8) . ?
C11_3 C12_3 1.393(7) . ?
C12_3 C13_3 1.394(7) . ?
C13_3 C14_3 1.400(7) . ?
C14_3 C15_3 1.395(8) . ?
C10_4 C11_4 1.430(14) . ?
C10_4 C15_4 1.45(2) . ?
C11_4 C12_4 1.358(19) . ?
C12_4 C13_4 1.33(3) . ?
C13_4 C14_4 1.36(4) . ?
C13_4 C16_4 1.60(4) . ?
C14_4 C15_4 1.36(3) . ?
C16_4 O162_4 1.19(4) . ?
C16_4 O161_4 1.22(3) . ?
C10_5 C15_5 1.32(2) . ?
C10_5 C11_5 1.412(14) . ?
C11_5 C12_5 1.350(18) . ?
C12_5 C13_5 1.49(2) . ?
C13_5 C14_5 1.41(3) . ?
C13_5 C16_5 1.46(3) . ?
C14_5 C15_5 1.41(2) . ?
C16_5 O161_5 1.25(3) . ?
C16_5 O162_5 1.29(3) . ?
C1_6 O12_6 1.229(7) . ?
C1_6 O11_6 1.235(8) . ?
C1_6 C2_6 1.501(11) . ?
O1_7 C1_7 1.205(17) . ?
O2_7 C1_7 1.304(19) . ?
O2_7 C3_7 1.42(2) . ?
O3_7 C1_7 1.345(18) . ?
O3_7 C2_7 1.49(2) . ?
C2_7 C3_7 1.57(2) . ?
C3_7 C4_7 1.51(2) . ?
O1_8 C1_8 1.21(2) . ?
O2_8 C1_8 1.32(2) . ?
O2_8 C3_8 1.46(2) . ?
O3_8 C1_8 1.36(2) . ?
O3_8 C2_8 1.45(2) . ?
C2_8 C3_8 1.53(2) . ?
C3_8 C4_8 1.45(2) . ?
O1_9 C1_9 1.133(9) . ?
O2_9 C1_9 1.330(11) . ?
O2_9 C3_9 1.451(15) . ?
O3_9 C1_9 1.367(12) . ?
O3_9 C2_9 1.443(14) . ?
C2_9 C3_9 1.527(17) . ?
C3_9 C4_9 1.59(2) . ?
O1_10 C1_10 1.260(14) . ?
O2_10 C1_10 1.285(16) . ?
O2_10 C3_10 1.48(2) . ?
O3_10 C1_10 1.365(18) . ?
O3_10 C2_10 1.477(19) . ?
C2_10 C3_10 1.51(2) . ?
C3_10 C4_10 1.47(2) . ?
O1_11 C1_11 1.233(12) . ?
O2_11 C1_11 1.296(14) . ?
O2_11 C3_11 1.468(18) . ?
O3_11 C1_11 1.325(15) . ?
O3_11 C2_11 1.387(17) . ?
C2_11 C3_11 1.48(2) . ?
C3_11 C4_11 1.47(2) . ?
O1_12 C1_12 1.184(8) . ?
O2_12 C1_12 1.288(10) . ?
O2_12 C3_12 1.489(12) . ?
O3_12 C1_12 1.345(10) . ?
O3_12 C2_12 1.470(12) . ?
C2_12 C3_12 1.508(15) . ?
C3_12 C4_12 1.483(16) . ?
O1_13 C1_13 1.192(14) . ?
O2_13 C1_13 1.322(15) . ?
O2_13 C3_13 1.401(16) . ?
O3_13 C1_13 1.313(15) . ?
O3_13 C2_13 1.423(16) . ?
C2_13 C3_13 1.501(17) . ?
C3_13 C4_13 1.57(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
O161_4 Ca1 O362_2 87.8(4) 2_764 2_754 ?
O161_4 Ca1 O161_1 91.9(4) 2_764 . ?
O362_2 Ca1 O161_1 179.33(16) 2_754 . ?
O161_4 Ca1 O161_5 15.2(5) 2_764 2_764 ?
O362_2 Ca1 O161_5 96.1(4) 2_754 2_764 ?
O161_1 Ca1 O161_5 83.7(4) . 2_764 ?
O161_4 Ca1 O262_1 161.8(5) 2_764 1_545 ?
O362_2 Ca1 O262_1 100.85(13) 2_754 1_545 ?
O161_1 Ca1 O262_1 79.32(12) . 1_545 ?
O161_4 Ca1 O1 78.0(5) 2_764 . ?
O362_2 Ca1 O1 87.80(19) 2_754 . ?
O161_1 Ca1 O1 91.56(19) . . ?
O161_5 Ca1 O1 91.0(5) 2_764 . ?
O262_1 Ca1 O1 86.3(2) 1_545 . ?
O161_4 Ca1 O12_6 121.6(4) 2_764 4_654 ?
O362_2 Ca1 O12_6 103.75(15) 2_754 4_654 ?
O161_1 Ca1 O12_6 76.92(14) . 4_654 ?
O262_1 Ca1 O12_6 72.20(15) 1_545 4_654 ?
O1 Ca1 O12_6 157.1(2) . 4_654 ?
O161_4 Ca1 O11_6 84.3(5) 2_764 4_654 ?
O362_2 Ca1 O11_6 71.22(16) 2_754 4_654 ?
O161_1 Ca1 O11_6 109.32(16) . 4_654 ?
O262_1 Ca1 O11_6 113.58(18) 1_545 4_654 ?
O1 Ca1 O11_6 153.0(2) . 4_654 ?
O12_6 Ca1 O11_6 49.07(15) 4_654 4_654 ?
O161_4 Ca1 C1_6 103.2(5) 2_764 4_654 ?
O362_2 Ca1 C1_6 87.85(15) 2_754 4_654 ?
O161_1 Ca1 C1_6 92.79(15) . 4_654 ?
O262_1 Ca1 C1_6 93.18(16) 1_545 4_654 ?
O1 Ca1 C1_6 175.4(2) . 4_654 ?
O12_6 Ca1 C1_6 24.42(14) 4_654 4_654 ?
O11_6 Ca1 C1_6 24.66(15) 4_654 4_654 ?
O161_4 Ca1 Ca5 129.4(4) 2_764 4_654 ?
O362_2 Ca1 Ca5 135.34(11) 2_754 4_654 ?
O161_1 Ca1 Ca5 45.24(9) . 4_654 ?
O262_1 Ca1 Ca5 52.44(10) 1_545 4_654 ?
O1 Ca1 Ca5 119.98(17) . 4_654 ?
O12_6 Ca1 Ca5 39.32(9) 4_654 4_654 ?
O11_6 Ca1 Ca5 86.99(10) 4_654 4_654 ?
C1_6 Ca1 Ca5 62.75(10) 4_654 4_654 ?
O161_4 Ca1 Ca2 67.3(5) 2_764 2_764 ?
O362_2 Ca1 Ca2 42.25(9) 2_754 2_764 ?
O161_1 Ca1 Ca2 138.06(10) . 2_764 ?
O262_1 Ca1 Ca2 129.19(10) 1_545 2_764 ?
O1 Ca1 Ca2 117.02(17) . 2_764 ?
O12_6 Ca1 Ca2 83.74(9) 4_654 2_764 ?
O11_6 Ca1 Ca2 36.27(10) 4_654 2_764 ?
C1_6 Ca1 Ca2 60.05(10) 4_654 2_764 ?
Ca5 Ca1 Ca2 122.78(4) 4_654 2_764 ?
O261_3 Ca4 O261_2 161.61(13) . 1_554 ?
O261_3 Ca4 O161_3 84.03(12) . 4_644 ?
O261_2 Ca4 O161_3 77.59(13) 1_554 4_644 ?
O261_3 Ca4 O1_10 95.21(15) . 1_545 ?
O261_2 Ca4 O1_10 82.26(15) 1_554 1_545 ?
O161_3 Ca4 O1_10 83.32(12) 4_644 1_545 ?
O261_3 Ca4 O261_1 85.13(12) . 1_545 ?
O261_2 Ca4 O261_1 112.93(13) 1_554 1_545 ?
O161_3 Ca4 O261_1 165.92(12) 4_644 1_545 ?
O1_10 Ca4 O261_1 88.76(12) 1_545 1_545 ?
O261_3 Ca4 O362_3 103.87(13) . 4_654 ?
O261_2 Ca4 O362_3 86.26(13) 1_554 4_654 ?
O161_3 Ca4 O362_3 120.88(11) 4_644 4_654 ?
O1_10 Ca4 O362_3 150.19(13) 1_545 4_654 ?
O261_1 Ca4 O362_3 70.58(11) 1_545 4_654 ?
O261_3 Ca4 O361_3 88.28(12) . 4_654 ?
O261_2 Ca4 O361_3 86.21(13) 1_554 4_654 ?
O161_3 Ca4 O361_3 70.85(11) 4_644 4_654 ?
O1_10 Ca4 O361_3 153.45(13) 1_545 4_654 ?
O261_1 Ca4 O361_3 117.77(11) 1_545 4_654 ?
O362_3 Ca4 O361_3 51.42(10) 4_654 4_654 ?
O261_3 Ca4 O262_2 150.10(12) . 1_554 ?
O261_2 Ca4 O262_2 48.01(12) 1_554 1_554 ?
O161_3 Ca4 O262_2 125.27(12) 4_644 1_554 ?
O1_10 Ca4 O262_2 83.83(14) 1_545 1_554 ?
O261_1 Ca4 O262_2 64.99(12) 1_545 1_554 ?
O362_3 Ca4 O262_2 68.20(12) 4_654 1_554 ?
O361_3 Ca4 O262_2 105.83(12) 4_654 1_554 ?
O261_3 Ca4 C36_3 98.97(13) . 4_654 ?
O261_2 Ca4 C36_3 83.39(14) 1_554 4_654 ?
O161_3 Ca4 C36_3 95.29(12) 4_644 4_654 ?
O1_10 Ca4 C36_3 165.54(15) 1_545 4_654 ?
O261_1 Ca4 C36_3 95.24(12) 1_545 4_654 ?
O362_3 Ca4 C36_3 25.88(12) 4_654 4_654 ?
O361_3 Ca4 C36_3 25.75(12) 4_654 4_654 ?
O262_2 Ca4 C36_3 85.29(12) 1_554 4_654 ?
O261_3 Ca4 C26_2 173.79(14) . 1_554 ?
O261_2 Ca4 C26_2 23.50(14) 1_554 1_554 ?
O161_3 Ca4 C26_2 100.85(14) 4_644 1_554 ?
O1_10 Ca4 C26_2 81.65(15) 1_545 1_554 ?
O261_1 Ca4 C26_2 89.43(14) 1_545 1_554 ?
O362_3 Ca4 C26_2 77.03(14) 4_654 1_554 ?
O361_3 Ca4 C26_2 96.93(14) 4_654 1_554 ?
O262_2 Ca4 C26_2 24.53(14) 1_554 1_554 ?
C36_3 Ca4 C26_2 84.50(14) 4_654 1_554 ?
O261_3 Ca4 Ca5 116.76(10) . 4_654 ?
O261_2 Ca4 Ca5 80.82(9) 1_554 4_654 ?
O161_3 Ca4 Ca5 151.98(9) 4_644 4_654 ?
O1_10 Ca4 Ca5 111.29(10) 1_545 4_654 ?
O261_1 Ca4 Ca5 42.10(8) 1_545 4_654 ?
O362_3 Ca4 Ca5 39.37(7) 4_654 4_654 ?
O361_3 Ca4 Ca5 90.19(8) 4_654 4_654 ?
O262_2 Ca4 Ca5 39.25(8) 1_554 4_654 ?
C36_3 Ca4 Ca5 64.45(9) 4_654 4_654 ?
C26_2 Ca4 Ca5 60.05(11) 1_554 4_654 ?
O261_3 Ca4 Ca3 69.14(8) . . ?
O261_2 Ca4 Ca3 96.51(10) 1_554 . ?
O161_3 Ca4 Ca3 40.42(8) 4_644 . ?
O1_10 Ca4 Ca3 121.25(10) 1_545 . ?
O261_1 Ca4 Ca3 141.04(9) 1_545 . ?
O362_3 Ca4 Ca3 87.27(8) 4_654 . ?
O361_3 Ca4 Ca3 36.70(7) 4_654 . ?
O262_2 Ca4 Ca3 135.99(9) 1_554 . ?
C36_3 Ca4 Ca3 62.25(9) 4_654 . ?
C26_2 Ca4 Ca3 117.07(11) 1_554 . ?
Ca5 Ca4 Ca3 126.57(3) 4_654 . ?
O162_5 Ca2 O362_1 176.1(5) . . ?
O362_1 Ca2 O11_6 93.1(2) . 3 ?
O362_1 Ca2 O162_4 171.7(5) . . ?
O11_6 Ca2 O162_4 90.7(8) 3 . ?
O162_5 Ca2 O162_3 90.8(8) . . ?
O362_1 Ca2 O162_3 88.58(16) . . ?
O11_6 Ca2 O162_3 167.06(16) 3 . ?
O162_4 Ca2 O162_3 89.3(8) . . ?
O162_5 Ca2 O1_7 90.1(5) . . ?
O362_1 Ca2 O1_7 86.0(2) . . ?
O11_6 Ca2 O1_7 81.36(18) 3 . ?
O162_3 Ca2 O1_7 85.96(17) . . ?
O362_1 Ca2 O1_8 86.0(2) . . ?
O11_6 Ca2 O1_8 81.36(18) 3 . ?
O162_4 Ca2 O1_8 101.8(5) . . ?
O162_3 Ca2 O1_8 85.96(17) . . ?
O362_1 Ca2 O361_2 80.97(16) . 1_565 ?
O11_6 Ca2 O361_2 122.46(15) 3 1_565 ?
O162_4 Ca2 O361_2 90.8(5) . 1_565 ?
O162_3 Ca2 O361_2 70.47(11) . 1_565 ?
O1_8 Ca2 O361_2 153.22(17) . 1_565 ?
O362_1 Ca2 O362_2 87.81(15) . 1_565 ?
O11_6 Ca2 O362_2 71.46(15) 3 1_565 ?
O162_4 Ca2 O362_2 86.5(6) . 1_565 ?
O162_3 Ca2 O362_2 121.45(12) . 1_565 ?
O1_8 Ca2 O362_2 151.74(17) . 1_565 ?
O361_2 Ca2 O362_2 51.27(10) 1_565 1_565 ?
O362_1 Ca2 C36_2 81.91(16) . 1_565 ?
O11_6 Ca2 C36_2 96.86(16) 3 1_565 ?
O162_4 Ca2 C36_2 90.4(5) . 1_565 ?
O162_3 Ca2 C36_2 96.08(13) . 1_565 ?
O1_8 Ca2 C36_2 167.7(2) . 1_565 ?
O361_2 Ca2 C36_2 25.62(12) 1_565 1_565 ?
O362_2 Ca2 C36_2 25.78(12) 1_565 1_565 ?
O362_1 Ca2 Ca3 62.18(14) . 4_655 ?
O11_6 Ca2 Ca3 148.37(18) 3 4_655 ?
O162_4 Ca2 Ca3 111.5(6) . 4_655 ?
O162_3 Ca2 Ca3 41.53(8) . 4_655 ?
O1_8 Ca2 Ca3 113.78(15) . 4_655 ?
O361_2 Ca2 Ca3 39.52(7) 1_565 4_655 ?
O362_2 Ca2 Ca3 87.24(8) 1_565 4_655 ?
C36_2 Ca2 Ca3 62.26(9) 1_565 4_655 ?
O362_1 Ca2 Ca1 108.05(12) . 2_765 ?
O11_6 Ca2 Ca1 41.94(13) 3 2_765 ?
O162_4 Ca2 Ca1 70.3(8) . 2_765 ?
O162_3 Ca2 Ca1 148.56(10) . 2_765 ?
O1_8 Ca2 Ca1 120.78(14) . 2_765 ?
O361_2 Ca2 Ca1 85.64(8) 1_565 2_765 ?
O362_2 Ca2 Ca1 36.85(7) 1_565 2_765 ?
C36_2 Ca2 Ca1 61.56(9) 1_565 2_765 ?
Ca3 Ca2 Ca1 123.79(3) 4_655 2_765 ?
O262_3 Ca3 O361_3 87.92(13) . 4_654 ?
O262_3 Ca3 O361_1 167.38(15) . 4_644 ?
O361_3 Ca3 O361_1 80.29(15) 4_654 4_644 ?
O262_3 Ca3 O1_9 94.15(16) . 4_654 ?
O361_3 Ca3 O1_9 88.11(14) 4_654 4_654 ?
O361_1 Ca3 O1_9 81.07(17) 4_644 4_654 ?
O262_3 Ca3 O361_2 85.12(13) . 4_654 ?
O361_3 Ca3 O361_2 168.95(13) 4_654 4_654 ?
O361_1 Ca3 O361_2 105.83(15) 4_644 4_654 ?
O1_9 Ca3 O361_2 83.85(14) 4_654 4_654 ?
O262_3 Ca3 O162_3 107.54(13) . 4_644 ?
O361_3 Ca3 O162_3 120.51(12) 4_654 4_644 ?
O361_1 Ca3 O162_3 82.57(14) 4_644 4_644 ?
O1_9 Ca3 O162_3 143.79(15) 4_654 4_644 ?
O361_2 Ca3 O162_3 69.94(11) 4_654 4_644 ?
O262_3 Ca3 O161_3 88.71(12) . 4_644 ?
O361_3 Ca3 O161_3 72.25(12) 4_654 4_644 ?
O361_1 Ca3 O161_3 91.94(14) 4_644 4_644 ?
O1_9 Ca3 O161_3 160.06(14) 4_654 4_644 ?
O361_2 Ca3 O161_3 116.07(12) 4_654 4_644 ?
O162_3 Ca3 O161_3 51.92(10) 4_644 4_644 ?
O262_3 Ca3 C16_3 101.13(13) . 4_644 ?
O361_3 Ca3 C16_3 95.63(13) 4_654 4_644 ?
O361_1 Ca3 C16_3 84.61(14) 4_644 4_644 ?
O1_9 Ca3 C16_3 164.37(17) 4_654 4_644 ?
O361_2 Ca3 C16_3 94.12(12) 4_654 4_644 ?
O162_3 Ca3 C16_3 26.05(12) 4_644 4_644 ?
O161_3 Ca3 C16_3 26.07(11) 4_644 4_644 ?
O262_3 Ca3 C36_1 169.44(14) . 4_644 ?
O361_3 Ca3 C36_1 99.98(15) 4_654 4_644 ?
O361_1 Ca3 C36_1 19.85(17) 4_644 4_644 ?
O1_9 Ca3 C36_1 79.23(18) 4_654 4_644 ?
O361_2 Ca3 C36_1 85.99(15) 4_654 4_644 ?
O162_3 Ca3 C36_1 74.56(15) 4_644 4_644 ?
O161_3 Ca3 C36_1 100.33(14) 4_644 4_644 ?
C16_3 Ca3 C36_1 85.17(15) 4_644 4_644 ?
O262_3 Ca3 Ca2 118.05(10) . 4_644 ?
O361_3 Ca3 Ca2 148.86(10) 4_654 4_644 ?
O361_1 Ca3 Ca2 74.56(12) 4_644 4_644 ?
O1_9 Ca3 Ca2 105.53(13) 4_654 4_644 ?
O361_2 Ca3 Ca2 41.72(8) 4_654 4_644 ?
O162_3 Ca3 Ca2 38.66(8) 4_644 4_644 ?
O161_3 Ca3 Ca2 90.36(8) 4_644 4_644 ?
C16_3 Ca3 Ca2 64.29(9) 4_644 4_644 ?
C36_1 Ca3 Ca2 56.99(12) 4_644 4_644 ?
O262_3 Ca3 Ca4 71.14(9) . . ?
O361_3 Ca3 Ca4 40.49(8) 4_654 . ?
O361_1 Ca3 Ca4 101.96(12) 4_644 . ?
O1_9 Ca3 Ca4 124.95(12) 4_654 . ?
O361_2 Ca3 Ca4 142.81(9) 4_654 . ?
O162_3 Ca3 Ca4 89.97(8) 4_644 . ?
O161_3 Ca3 Ca4 38.21(7) 4_644 . ?
C16_3 Ca3 Ca4 64.28(9) 4_644 . ?
C36_1 Ca3 Ca4 119.40(12) 4_644 . ?
Ca2 Ca3 Ca4 128.55(3) 4_644 . ?
O12_6 Ca5 O262_2 98.75(17) . 4_644 ?
O12_6 Ca5 O362_3 170.53(16) . . ?
O262_2 Ca5 O362_3 81.99(14) 4_644 . ?
O12_6 Ca5 O162_1 90.55(16) . 4_645 ?
O262_2 Ca5 O162_1 155.57(15) 4_644 4_645 ?
O362_3 Ca5 O162_1 85.26(13) . 4_645 ?
O12_6 Ca5 O1_12 82.23(17) . . ?
O262_2 Ca5 O1_12 82.71(17) 4_644 . ?
O362_3 Ca5 O1_12 88.52(15) . . ?
O162_1 Ca5 O1_12 76.20(16) 4_645 . ?
O12_6 Ca5 O261_1 116.11(15) . 4_635 ?
O262_2 Ca5 O261_1 74.17(14) 4_644 4_635 ?
O362_3 Ca5 O261_1 73.24(12) . 4_635 ?
O162_1 Ca5 O261_1 121.64(14) 4_645 4_635 ?
O1_12 Ca5 O261_1 152.14(15) . 4_635 ?
O12_6 Ca5 O161_1 77.34(14) . 4_645 ?
O262_2 Ca5 O161_1 151.67(14) 4_644 4_645 ?
O362_3 Ca5 O161_1 106.47(12) . 4_645 ?
O162_1 Ca5 O161_1 52.50(12) 4_645 4_645 ?
O1_12 Ca5 O161_1 123.73(15) . 4_645 ?
O261_1 Ca5 O161_1 82.37(12) 4_635 4_645 ?
O12_6 Ca5 C16_1 87.05(17) . 4_645 ?
O262_2 Ca5 C16_1 173.54(16) 4_644 4_645 ?
O362_3 Ca5 C16_1 92.76(14) . 4_645 ?
O162_1 Ca5 C16_1 25.74(14) 4_645 4_645 ?
O1_12 Ca5 C16_1 100.98(17) . 4_645 ?
O261_1 Ca5 C16_1 100.78(14) 4_635 4_645 ?
O161_1 Ca5 C16_1 27.24(14) 4_645 4_645 ?
O12_6 Ca5 O262_1 67.58(15) . 4_635 ?
O262_2 Ca5 O262_1 85.27(13) 4_644 4_635 ?
O362_3 Ca5 O262_1 121.85(12) . 4_635 ?
O162_1 Ca5 O262_1 119.14(12) 4_645 4_635 ?
O1_12 Ca5 O262_1 145.28(15) . 4_635 ?
O261_1 Ca5 O262_1 48.73(10) 4_635 4_635 ?
O161_1 Ca5 O262_1 67.17(11) 4_645 4_635 ?
C16_1 Ca5 O262_1 94.41(14) 4_645 4_635 ?
O12_6 Ca5 C26_1 91.51(16) . 4_635 ?
O262_2 Ca5 C26_1 76.25(14) 4_644 4_635 ?
O362_3 Ca5 C26_1 97.83(13) . 4_635 ?
O162_1 Ca5 C26_1 126.31(14) 4_645 4_635 ?
O1_12 Ca5 C26_1 156.88(16) . 4_635 ?
O261_1 Ca5 C26_1 24.60(12) 4_635 4_635 ?
O161_1 Ca5 C26_1 75.82(12) 4_645 4_635 ?
C16_1 Ca5 C26_1 100.89(15) 4_645 4_635 ?
O262_1 Ca5 C26_1 24.39(11) 4_635 4_635 ?
O12_6 Ca5 Ca1 44.70(12) . 4_645 ?
O262_2 Ca5 Ca1 119.43(11) 4_644 4_645 ?
O362_3 Ca5 Ca1 142.50(10) . 4_645 ?
O162_1 Ca5 Ca1 82.83(9) 4_645 4_645 ?
O1_12 Ca5 Ca1 122.45(13) . 4_645 ?
O261_1 Ca5 Ca1 83.16(8) 4_635 4_645 ?
O161_1 Ca5 Ca1 40.37(7) 4_645 4_645 ?
C16_1 Ca5 Ca1 63.10(11) 4_645 4_645 ?
O262_1 Ca5 Ca1 41.24(7) 4_635 4_645 ?
C26_1 Ca5 Ca1 62.64(9) 4_635 4_645 ?
O12_6 Ca5 Ca4 143.06(14) . 4_645 ?
O262_2 Ca5 Ca4 52.18(11) 4_644 4_645 ?
O362_3 Ca5 Ca4 43.31(8) . 4_645 ?
O162_1 Ca5 Ca4 125.54(10) 4_645 4_645 ?
O1_12 Ca5 Ca4 111.36(12) . 4_645 ?
O261_1 Ca5 Ca4 41.42(8) 4_635 4_645 ?
O161_1 Ca5 Ca4 116.36(9) 4_645 4_645 ?
C16_1 Ca5 Ca4 121.36(11) 4_645 4_645 ?
O262_1 Ca5 Ca4 85.76(7) 4_635 4_645 ?
C26_1 Ca5 Ca4 62.22(9) 4_635 4_645 ?
Ca1 Ca5 Ca4 124.27(3) 4_645 4_645 ?
O162_1 C16_1 O161_1 123.7(5) . . ?
O162_1 C16_1 C13_1 119.6(5) . . ?
O161_1 C16_1 C13_1 116.6(5) . . ?
O162_1 C16_1 Ca5 59.4(3) . 4_654 ?
O161_1 C16_1 Ca5 66.1(3) . 4_654 ?
C13_1 C16_1 Ca5 164.0(4) . 4_654 ?
C25_1 C20_1 C21_1 118.8(5) . . ?
C25_1 C20_1 C3_1 120.1(5) . . ?
C21_1 C20_1 C3_1 121.0(4) . . ?
C20_1 C21_1 C22_1 122.2(5) . . ?
C21_1 C22_1 C23_1 119.0(5) . . ?
C24_1 C23_1 C22_1 118.4(4) . . ?
C24_1 C23_1 C26_1 120.9(4) . . ?
C22_1 C23_1 C26_1 120.5(4) . . ?
C25_1 C24_1 C23_1 120.5(5) . . ?
C20_1 C25_1 C24_1 121.0(5) . . ?
O262_1 C26_1 O261_1 122.7(4) . . ?
O262_1 C26_1 C23_1 119.3(4) . . ?
O261_1 C26_1 C23_1 117.8(4) . . ?
O262_1 C26_1 Ca5 70.8(3) . 4_664 ?
O261_1 C26_1 Ca5 53.0(2) . 4_664 ?
C23_1 C26_1 Ca5 163.1(3) . 4_664 ?
C31_1 C30_1 C35_1 118.1(5) . . ?
C31_1 C30_1 C5_1 121.6(5) . . ?
C35_1 C30_1 C5_1 120.3(5) . . ?
C32_1 C31_1 C30_1 122.0(6) . . ?
C31_1 C32_1 C33_1 119.7(6) . . ?
C34_1 C33_1 C32_1 120.1(5) . . ?
C34_1 C33_1 C36_1 120.6(5) . . ?
C32_1 C33_1 C36_1 119.3(5) . . ?
C33_1 C34_1 C35_1 120.7(5) . . ?
C34_1 C35_1 C30_1 119.2(5) . . ?
O361_1 C36_1 O362_1 124.8(5) . . ?
O361_1 C36_1 C33_1 118.7(5) . . ?
O362_1 C36_1 C33_1 116.5(5) . . ?
O361_1 C36_1 Ca3 40.0(3) . 4_655 ?
O362_1 C36_1 Ca3 84.9(3) . 4_655 ?
C33_1 C36_1 Ca3 158.6(4) . 4_655 ?
C2_1 C1_1 C6_1 114.6(5) . . ?
C2_1 C1_1 C10_1 124.0(5) . . ?
C6_1 C1_1 C10_1 121.4(5) . . ?
F2_1 C2_1 C1_1 117.1(5) . . ?
F2_1 C2_1 C3_1 117.0(5) . . ?
C1_1 C2_1 C3_1 126.0(5) . . ?
C26_1 O261_1 Ca4 137.3(3) . 1_565 ?
C26_1 O261_1 Ca5 102.4(3) . 4_664 ?
Ca4 O261_1 Ca5 96.48(12) 1_565 4_664 ?
C4_1 C3_1 C2_1 114.1(5) . . ?
C4_1 C3_1 C20_1 124.5(5) . . ?
C2_1 C3_1 C20_1 121.5(5) . . ?
C26_1 O262_1 Ca1 144.8(3) . 1_565 ?
C26_1 O262_1 Ca5 84.8(3) . 4_664 ?
Ca1 O262_1 Ca5 86.32(11) 1_565 4_664 ?
F4_1 C4_1 C5_1 117.5(4) . . ?
F4_1 C4_1 C3_1 116.9(4) . . ?
C5_1 C4_1 C3_1 125.5(5) . . ?
C36_1 O361_1 Ca3 120.1(4) . 4_655 ?
C4_1 C5_1 C6_1 116.1(5) . . ?
C4_1 C5_1 C30_1 124.5(5) . . ?
C6_1 C5_1 C30_1 119.3(5) . . ?
C36_1 O362_1 Ca2 134.7(4) . . ?
F6_1 C6_1 C5_1 118.2(5) . . ?
F6_1 C6_1 C1_1 118.0(5) . . ?
C5_1 C6_1 C1_1 123.7(5) . . ?
C11_1 C10_1 C15_1 118.9(5) . . ?
C11_1 C10_1 C1_1 121.9(5) . . ?
C15_1 C10_1 C1_1 119.1(5) . . ?
C10_1 C11_1 C12_1 120.8(5) . . ?
C13_1 C12_1 C11_1 120.9(5) . . ?
C12_1 C13_1 C14_1 119.2(5) . . ?
C12_1 C13_1 C16_1 122.8(5) . . ?
C14_1 C13_1 C16_1 118.1(5) . . ?
C13_1 C14_1 C15_1 120.7(6) . . ?
C10_1 C15_1 C14_1 119.4(5) . . ?
C16_1 O161_1 Ca1 139.4(3) . . ?
C16_1 O161_1 Ca5 86.6(3) . 4_654 ?
Ca1 O161_1 Ca5 94.39(12) . 4_654 ?
C16_1 O162_1 Ca5 94.8(3) . 4_654 ?
C2_2 C1_2 C6_2 115.7(5) . . ?
C2_2 C1_2 C10_5 121.1(6) . . ?
C6_2 C1_2 C10_5 123.2(5) . . ?
C2_2 C1_2 C10_4 121.1(6) . . ?
C6_2 C1_2 C10_4 123.2(5) . . ?
F2_2 C2_2 C1_2 117.7(6) . . ?
F2_2 C2_2 C3_2 116.7(5) . . ?
C1_2 C2_2 C3_2 125.6(5) . . ?
C2_2 C3_2 C4_2 114.9(5) . . ?
C2_2 C3_2 C20_2 122.3(5) . . ?
C4_2 C3_2 C20_2 122.8(5) . . ?
F4_2 C4_2 C5_2 117.6(5) . . ?
F4_2 C4_2 C3_2 118.4(5) . . ?
C5_2 C4_2 C3_2 123.9(5) . . ?
C6_2 C5_2 C4_2 115.4(5) . . ?
C6_2 C5_2 C30_2 121.8(5) . . ?
C4_2 C5_2 C30_2 122.8(5) . . ?
F6_2 C6_2 C1_2 117.4(5) . . ?
F6_2 C6_2 C5_2 118.0(5) . . ?
C1_2 C6_2 C5_2 124.5(5) . . ?
C25_2 C20_2 C21_2 117.3(5) . . ?
C25_2 C20_2 C3_2 121.2(5) . . ?
C21_2 C20_2 C3_2 121.5(5) . . ?
C22_2 C21_2 C20_2 121.6(5) . . ?
C21_2 C22_2 C23_2 121.7(5) . . ?
C24_2 C23_2 C22_2 118.6(5) . . ?
C24_2 C23_2 C26_2 120.7(5) . . ?
C22_2 C23_2 C26_2 120.6(5) . . ?
C23_2 C24_2 C25_2 119.7(5) . . ?
C24_2 C25_2 C20_2 120.9(5) . . ?
O261_2 C26_2 O262_2 122.4(5) . . ?
O261_2 C26_2 C23_2 118.3(5) . . ?
O262_2 C26_2 C23_2 119.3(5) . . ?
O261_2 C26_2 Ca4 49.9(3) . 1_556 ?
O262_2 C26_2 Ca4 72.6(3) . 1_556 ?
C23_2 C26_2 Ca4 167.5(4) . 1_556 ?
C31_2 C30_2 C35_2 119.7(4) . . ?
C31_2 C30_2 C5_2 120.9(5) . . ?
C35_2 C30_2 C5_2 119.4(5) . . ?
C32_2 C31_2 C30_2 121.0(5) . . ?
C33_2 C32_2 C31_2 119.0(5) . . ?
C32_2 C33_2 C34_2 120.5(5) . . ?
C32_2 C33_2 C36_2 119.8(4) . . ?
C34_2 C33_2 C36_2 119.6(4) . . ?
C35_2 C34_2 C33_2 120.3(5) . . ?
C34_2 C35_2 C30_2 119.1(5) . . ?
O362_2 C36_2 O361_2 120.6(4) . . ?
O362_2 C36_2 C33_2 120.7(4) . . ?
O361_2 C36_2 C33_2 118.6(4) . . ?
O362_2 C36_2 Ca2 62.9(3) . 1_545 ?
O361_2 C36_2 Ca2 58.1(2) . 1_545 ?
C33_2 C36_2 Ca2 168.9(3) . 1_545 ?
C26_2 O261_2 Ca4 106.6(3) . 1_556 ?
C26_2 O262_2 Ca5 140.5(4) . 4_655 ?
C26_2 O262_2 Ca4 82.9(3) . 1_556 ?
Ca5 O262_2 Ca4 88.57(13) 4_655 1_556 ?
C36_2 O361_2 Ca3 143.6(3) . 4_645 ?
C36_2 O361_2 Ca2 96.2(3) . 1_545 ?
Ca3 O361_2 Ca2 98.76(12) 4_645 1_545 ?
C36_2 O362_2 Ca1 156.3(4) . 2_755 ?
C36_2 O362_2 Ca2 91.3(3) . 1_545 ?
Ca1 O362_2 Ca2 100.90(13) 2_755 1_545 ?
O161_3 C16_3 O162_3 121.5(4) . . ?
O161_3 C16_3 C13_3 120.0(4) . . ?
O162_3 C16_3 C13_3 118.4(4) . . ?
O161_3 C16_3 Ca3 61.7(2) . 4_655 ?
O162_3 C16_3 Ca3 60.6(2) . 4_655 ?
C13_3 C16_3 Ca3 168.1(3) . 4_655 ?
C22_3 C20_3 C21_3 117.7(5) . . ?
C22_3 C20_3 C3_3 120.1(5) . . ?
C21_3 C20_3 C3_3 122.1(5) . . ?
C25_3 C21_3 C20_3 121.4(5) . . ?
C24_3 C22_3 C20_3 120.3(5) . . ?
C25_3 C23_3 C24_3 117.6(5) . . ?
C25_3 C23_3 C26_3 120.9(4) . . ?
C24_3 C23_3 C26_3 121.5(4) . . ?
C22_3 C24_3 C23_3 122.1(5) . . ?
C21_3 C25_3 C23_3 120.9(5) . . ?
O262_3 C26_3 O261_3 126.3(5) . . ?
O262_3 C26_3 C23_3 116.8(4) . . ?
O261_3 C26_3 C23_3 116.9(4) . . ?
C35_3 C30_3 C31_3 119.8(5) . . ?
C35_3 C30_3 C5_3 121.5(5) . . ?
C31_3 C30_3 C5_3 118.7(5) . . ?
C32_3 C31_3 C30_3 120.1(5) . . ?
C31_3 C32_3 C33_3 121.1(5) . . ?
C32_3 C33_3 C34_3 118.4(5) . . ?
C32_3 C33_3 C36_3 121.1(4) . . ?
C34_3 C33_3 C36_3 120.4(4) . . ?
C35_3 C34_3 C33_3 119.5(5) . . ?
C30_3 C35_3 C34_3 120.9(5) . . ?
O361_3 C36_3 O362_3 120.4(4) . . ?
O361_3 C36_3 C33_3 120.1(4) . . ?
O362_3 C36_3 C33_3 119.5(4) . . ?
O361_3 C36_3 Ca4 60.8(2) . 4_645 ?
O362_3 C36_3 Ca4 60.4(2) . 4_645 ?
C33_3 C36_3 Ca4 169.9(3) . 4_645 ?
C2_3 C1_3 C6_3 116.6(5) . . ?
C2_3 C1_3 C10_3 122.2(5) . . ?
C6_3 C1_3 C10_3 121.2(5) . . ?
F2_3 C2_3 C1_3 118.4(5) . . ?
F2_3 C2_3 C3_3 117.5(5) . . ?
C1_3 C2_3 C3_3 124.1(5) . . ?
C26_3 O261_3 Ca4 137.8(3) . . ?
C2_3 C3_3 C4_3 114.3(5) . . ?
C2_3 C3_3 C20_3 122.5(5) . . ?
C4_3 C3_3 C20_3 123.2(5) . . ?
C26_3 O262_3 Ca3 134.0(3) . . ?
F6_3 C4_3 C5_3 117.3(5) . . ?
F6_3 C4_3 C3_3 117.1(5) . . ?
C5_3 C4_3 C3_3 125.5(5) . . ?
C36_3 O361_3 Ca3 161.5(3) . 4_645 ?
C36_3 O361_3 Ca4 93.4(3) . 4_645 ?
Ca3 O361_3 Ca4 102.81(13) 4_645 4_645 ?
C6_3 C5_3 C4_3 115.1(5) . . ?
C6_3 C5_3 C30_3 121.2(4) . . ?
C4_3 C5_3 C30_3 123.5(5) . . ?
C36_3 O362_3 Ca5 159.5(3) . . ?
C36_3 O362_3 Ca4 93.7(3) . 4_645 ?
Ca5 O362_3 Ca4 97.32(12) . 4_645 ?
F4_3 C6_3 C5_3 117.9(4) . . ?
F4_3 C6_3 C1_3 117.6(4) . . ?
C5_3 C6_3 C1_3 124.4(5) . . ?
C15_3 C10_3 C11_3 120.1(5) . . ?
C15_3 C10_3 C1_3 121.6(5) . . ?
C11_3 C10_3 C1_3 118.3(5) . . ?
C12_3 C11_3 C10_3 119.2(5) . . ?
C11_3 C12_3 C13_3 120.4(5) . . ?
C12_3 C13_3 C14_3 120.4(5) . . ?
C12_3 C13_3 C16_3 120.5(4) . . ?
C14_3 C13_3 C16_3 119.0(4) . . ?
C15_3 C14_3 C13_3 118.2(5) . . ?
C10_3 C15_3 C14_3 121.6(5) . . ?
C16_3 O161_3 Ca4 166.4(3) . 4_655 ?
C16_3 O161_3 Ca3 92.2(3) . 4_655 ?
Ca4 O161_3 Ca3 101.37(12) 4_655 4_655 ?
C16_3 O162_3 Ca2 161.8(3) . . ?
C16_3 O162_3 Ca3 93.4(3) . 4_655 ?
Ca2 O162_3 Ca3 99.82(12) . 4_655 ?
C11_4 C10_4 C15_4 117.8(10) . . ?
C11_4 C10_4 C1_2 119.6(8) . . ?
C15_4 C10_4 C1_2 121.7(9) . . ?
C12_4 C11_4 C10_4 118.6(13) . . ?
C13_4 C12_4 C11_4 120.6(17) . . ?
C12_4 C13_4 C14_4 122(3) . . ?
C12_4 C13_4 C16_4 116(2) . . ?
C14_4 C13_4 C16_4 118(2) . . ?
C13_4 C14_4 C15_4 119(2) . . ?
C14_4 C15_4 C10_4 118.8(16) . . ?
O162_4 C16_4 O161_4 125(2) . . ?
O162_4 C16_4 C13_4 113(2) . . ?
O161_4 C16_4 C13_4 121(3) . . ?
C16_4 O161_4 Ca1 141.3(18) . 2_765 ?
C16_4 O162_4 Ca2 133(2) . . ?
C15_5 C10_5 C11_5 122.4(11) . . ?
C15_5 C10_5 C1_2 116.2(9) . . ?
C11_5 C10_5 C1_2 120.5(8) . . ?
C12_5 C11_5 C10_5 120.8(12) . . ?
C11_5 C12_5 C13_5 119.0(13) . . ?
C14_5 C13_5 C16_5 123(2) . . ?
C14_5 C13_5 C12_5 115.4(17) . . ?
C16_5 C13_5 C12_5 121.5(18) . . ?
C15_5 C14_5 C13_5 123.0(16) . . ?
C10_5 C15_5 C14_5 118.0(14) . . ?
O161_5 C16_5 O162_5 126(2) . . ?
O161_5 C16_5 C13_5 118(2) . . ?
O162_5 C16_5 C13_5 117(2) . . ?
C16_5 O162_5 Ca2 132.1(17) . . ?
O12_6 C1_6 O11_6 119.4(6) . . ?
O12_6 C1_6 C2_6 118.9(6) . . ?
O11_6 C1_6 C2_6 121.7(6) . . ?
O12_6 C1_6 Ca1 58.5(4) . 4_645 ?
O11_6 C1_6 Ca1 60.9(4) . 4_645 ?
C2_6 C1_6 Ca1 177.4(5) . 4_645 ?
C1_6 O11_6 Ca2 155.1(6) . 3_455 ?
C1_6 O11_6 Ca1 94.5(4) . 4_645 ?
Ca2 O11_6 Ca1 101.79(18) 3_455 4_645 ?
C1_6 O12_6 Ca5 156.4(4) . . ?
C1_6 O12_6 Ca1 97.0(4) . 4_645 ?
Ca5 O12_6 Ca1 95.98(15) . 4_645 ?
C1_7 O1_7 Ca2 137.1(10) . . ?
C1_7 O2_7 C3_7 105.6(16) . . ?
C1_7 O3_7 C2_7 109.8(16) . . ?
O1_7 C1_7 O2_7 123.6(16) . . ?
O1_7 C1_7 O3_7 127.5(19) . . ?
O2_7 C1_7 O3_7 108.9(15) . . ?
O3_7 C2_7 C3_7 95.1(15) . . ?
O2_7 C3_7 C4_7 120(2) . . ?
O2_7 C3_7 C2_7 99.3(17) . . ?
C4_7 C3_7 C2_7 118(2) . . ?
C1_8 O1_8 Ca2 139.0(13) . . ?
C1_8 O2_8 C3_8 108(2) . . ?
C1_8 O3_8 C2_8 110.4(18) . . ?
O1_8 C1_8 O2_8 134(2) . . ?
O1_8 C1_8 O3_8 118(2) . . ?
O2_8 C1_8 O3_8 107.4(19) . . ?
O3_8 C2_8 C3_8 102.0(18) . . ?
C4_8 C3_8 O2_8 103(3) . . ?
C4_8 C3_8 C2_8 133(3) . . ?
O2_8 C3_8 C2_8 100(2) . . ?
C1_9 O1_9 Ca3 144.9(6) . 4_645 ?
C1_9 O2_9 C3_9 111.8(10) . . ?
C1_9 O3_9 C2_9 108.3(10) . . ?
O1_9 C1_9 O2_9 128.1(10) . . ?
O1_9 C1_9 O3_9 120.5(9) . . ?
O2_9 C1_9 O3_9 111.4(8) . . ?
O3_9 C2_9 C3_9 106.0(10) . . ?
O2_9 C3_9 C2_9 101.6(9) . . ?
O2_9 C3_9 C4_9 106.9(15) . . ?
C2_9 C3_9 C4_9 127.5(17) . . ?
C1_10 O1_10 Ca4 139.4(8) . 1_565 ?
C1_10 O2_10 C3_10 110.0(14) . . ?
C1_10 O3_10 C2_10 112.7(13) . . ?
O1_10 C1_10 O2_10 124.0(15) . . ?
O1_10 C1_10 O3_10 125.6(13) . . ?
O2_10 C1_10 O3_10 109.7(13) . . ?
O3_10 C2_10 C3_10 98.8(13) . . ?
C4_10 C3_10 O2_10 122(2) . . ?
C4_10 C3_10 C2_10 109.3(19) . . ?
O2_10 C3_10 C2_10 105.3(13) . . ?
C1_11 O2_11 C3_11 109.5(13) . . ?
C1_11 O3_11 C2_11 114.9(12) . . ?
O1_11 C1_11 O2_11 124.2(12) . . ?
O1_11 C1_11 O3_11 126.8(11) . . ?
O2_11 C1_11 O3_11 108.8(12) . . ?
O3_11 C2_11 C3_11 101.7(13) . . ?
O2_11 C3_11 C4_11 110.8(19) . . ?
O2_11 C3_11 C2_11 104.5(12) . . ?
C4_11 C3_11 C2_11 97.7(17) . . ?
C1_12 O1_12 Ca5 145.2(5) . . ?
C1_12 O2_12 C3_12 107.6(7) . . ?
C1_12 O3_12 C2_12 108.6(8) . . ?
O1_12 C1_12 O2_12 125.2(7) . . ?
O1_12 C1_12 O3_12 120.3(8) . . ?
O2_12 C1_12 O3_12 114.4(7) . . ?
O3_12 C2_12 C3_12 101.8(8) . . ?
C4_12 C3_12 O2_12 115.1(11) . . ?
C4_12 C3_12 C2_12 112.0(11) . . ?
O2_12 C3_12 C2_12 103.8(8) . . ?
C1_13 O2_13 C3_13 112.2(11) . . ?
C1_13 O3_13 C2_13 108.0(11) . . ?
O1_13 C1_13 O3_13 122.3(15) . . ?
O1_13 C1_13 O2_13 125.8(15) . . ?
O3_13 C1_13 O2_13 111.9(13) . . ?
O3_13 C2_13 C3_13 106.4(13) . . ?
O2_13 C3_13 C2_13 101.5(12) . . ?
O2_13 C3_13 C4_13 124.6(15) . . ?
C2_13 C3_13 C4_13 118.1(16) . . ?

_refine_diff_density_max         1.792
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_mo_SSS243_new_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2383899'
loop_
_audit_author_name
_audit_author_address
'Sean S. Sebastian'
;Department of Chemistry, University of Cologne
Germany
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117.76 H83.26 Ca5 F9 N7.25 O25'
_chemical_formula_weight         2371.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   31.8875(14)
_cell_length_b                   16.6009(7)
_cell_length_c                   28.7479(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15218.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      4.550
_cell_measurement_theta_max      52.697

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_F_000             4915
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.244
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus-tube
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            472470
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15817
_reflns_number_gt                15349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.993

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²+7.2132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15806
_refine_ls_number_parameters     907
_refine_ls_number_restraints     571
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.750000 -0.09183(5) 0.58119(3) 0.02598(18) Uani 1 2 d S T P . .
Ca2 Ca 0.64763(2) 0.90206(3) 0.51961(2) 0.02536(14) Uani 1 1 d . . . . .
Ca3 Ca 0.44188(2) 0.53063(3) 0.05228(2) 0.02240(13) Uani 1 1 d . . . . .
O1 O 0.750000 -0.0597(5) 0.66093(17) 0.098(2) Uani 1 2 d S T P . .
C1_1 C 0.500000 0.500000 0.34886(17) 0.0338(10) Uani 1 2 d S T P . .
C2_1 C 0.50465(11) 0.56993(18) 0.37483(11) 0.0295(6) Uani 1 1 d . . . . .
C3_1 C 0.50546(10) 0.57333(18) 0.42323(11) 0.0274(6) Uani 1 1 d . . . . .
C4_1 C 0.500000 0.500000 0.44568(15) 0.0281(8) Uani 1 2 d S T P . .
C10_1 C 0.500000 0.500000 0.29733(16) 0.0360(10) Uani 1 2 d S T P . .
C11_1 C 0.47247(14) 0.5489(2) 0.27235(14) 0.0444(9) Uani 1 1 d . . . . .
H11_1 H 0.453603 0.582985 0.288660 0.053 Uiso 1 1 calc R U . . .
C12_1 C 0.47215(13) 0.5486(2) 0.22481(13) 0.0423(8) Uani 1 1 d . . . . .
H12_1 H 0.452775 0.581736 0.208582 0.051 Uiso 1 1 calc R U . . .
C13_1 C 0.500000 0.500000 0.19974(16) 0.0338(10) Uani 1 2 d S T P . .
C16_1 C 0.500000 0.500000 0.14712(16) 0.0311(9) Uani 1 2 d S T P . .
C20_1 C 0.51300(10) 0.64942(18) 0.44939(10) 0.0274(6) Uani 1 1 d . . . . .
C21_1 C 0.54956(11) 0.65832(19) 0.47521(12) 0.0333(7) Uani 1 1 d . . . . .
H21_1 H 0.569137 0.615300 0.476934 0.040 Uiso 1 1 calc R U . . .
C22_1 C 0.55750(10) 0.72990(19) 0.49848(13) 0.0322(7) Uani 1 1 d . . . . .
H22_1 H 0.582966 0.736560 0.515186 0.039 Uiso 1 1 calc R U . . .
C23_1 C 0.52811(9) 0.79214(17) 0.49735(10) 0.0248(5) Uani 1 1 d . . . . .
C24_1 C 0.49107(10) 0.78225(19) 0.47223(11) 0.0296(6) Uani 1 1 d . . . . .
H24_1 H 0.470710 0.824014 0.471874 0.036 Uiso 1 1 calc R U . . .
C25_1 C 0.48389(10) 0.71179(19) 0.44782(12) 0.0314(6) Uani 1 1 d . . . . .
H25_1 H 0.459022 0.705966 0.429944 0.038 Uiso 1 1 calc R U . . .
C26_1 C 0.53745(9) 0.87018(17) 0.52100(10) 0.0243(5) Uani 1 1 d . . . . .
F2_1 F 0.51049(8) 0.64002(12) 0.35178(7) 0.0394(5) Uani 1 1 d . . . . .
F4_1 F 0.500000 0.500000 0.49276(9) 0.0347(6) Uani 1 2 d S T P . .
O161_1 O 0.46786(7) 0.52709(15) 0.12773(8) 0.0328(5) Uani 1 1 d . . . . .
O261_1 O 0.57481(7) 0.89040(13) 0.52724(9) 0.0326(5) Uani 1 1 d . . . . .
O262_1 O 0.50790(7) 0.91539(14) 0.53347(8) 0.0297(5) Uani 1 1 d . . . . .
C3_2 C 0.65210(14) 0.4710(2) 0.68909(14) 0.0430(9) Uani 1 1 d . . . . .
C4_2 C 0.64607(15) 0.4710(2) 0.73680(14) 0.0433(9) Uani 1 1 d . . . . .
C5_2 C 0.64080(14) 0.4029(2) 0.76368(13) 0.0405(8) Uani 1 1 d . . . . .
C6_2 C 0.64281(13) 0.3305(2) 0.74023(13) 0.0395(8) Uani 1 1 d . . . . .
C1_2 C 0.64922(13) 0.3228(2) 0.69257(13) 0.0395(8) Uani 1 1 d . . . . .
C2_2 C 0.65275(14) 0.3953(2) 0.66884(13) 0.0418(8) Uani 1 1 d . . . . .
F4_2 F 0.64311(9) 0.54351(14) 0.75782(9) 0.0512(6) Uani 1 1 d . . . . .
F6_2 F 0.63963(8) 0.26247(13) 0.76539(7) 0.0430(5) Uani 1 1 d . . . . .
F2_2 F 0.65742(10) 0.39193(14) 0.62196(8) 0.0497(6) Uani 1 1 d . . . . .
C20_2 C 0.65678(14) 0.5464(2) 0.66174(14) 0.0429(8) Uani 1 1 d . . . . .
C21_2 C 0.68827(17) 0.6005(3) 0.67357(19) 0.0567(11) Uani 1 1 d . . . . .
H21_2 H 0.706305 0.589607 0.699105 0.068 Uiso 1 1 calc R U . . .
C22_2 C 0.69329(15) 0.6715(3) 0.6476(2) 0.0592(11) Uani 1 1 d . . . . .
H22_2 H 0.714969 0.708304 0.655405 0.071 Uiso 1 1 calc R U . . .
C23_2 C 0.66735(14) 0.6879(2) 0.61118(17) 0.0486(9) Uani 1 1 d . . . . .
C24_2 C 0.63588(15) 0.6335(3) 0.59971(18) 0.0533(10) Uani 1 1 d . . . . .
H24_2 H 0.617432 0.645197 0.574650 0.064 Uiso 1 1 calc R U . . .
C25_2 C 0.63112(15) 0.5627(2) 0.62437(17) 0.0517(10) Uani 1 1 d . . . . .
H25_2 H 0.610120 0.525071 0.615532 0.062 Uiso 1 1 calc R U . . .
O261_2 O 0.69908(19) 0.8129(2) 0.59557(17) 0.0961(17) Uani 1 1 d . . . . .
C26_2 C 0.67236(15) 0.7636(2) 0.5831(2) 0.0572(12) Uani 1 1 d . . . . .
O262_2 O 0.64908(11) 0.7742(2) 0.55014(19) 0.0763(12) Uani 1 1 d . . . . .
C30_2 C 0.63301(14) 0.4097(2) 0.81462(13) 0.0405(8) Uani 1 1 d . . . . .
C31_2 C 0.65968(14) 0.4542(2) 0.84280(14) 0.0439(8) Uani 1 1 d . . . . .
H31_2 H 0.684150 0.477894 0.829822 0.053 Uiso 1 1 calc R U . . .
C32_2 C 0.65097(12) 0.4646(2) 0.88977(14) 0.0417(8) Uani 1 1 d . . . . .
H32_2 H 0.670050 0.493320 0.908986 0.050 Uiso 1 1 calc R U . . .
C33_2 C 0.61451(12) 0.4332(2) 0.90859(12) 0.0352(7) Uani 1 1 d . . . . .
C34_2 C 0.58771(13) 0.3877(2) 0.88062(13) 0.0395(8) Uani 1 1 d . . . . .
H34_2 H 0.562684 0.365967 0.893413 0.047 Uiso 1 1 calc R U . . .
C35_2 C 0.59741(13) 0.3740(2) 0.83412(12) 0.0417(8) Uani 1 1 d . . . . .
H35_2 H 0.579885 0.340510 0.815674 0.050 Uiso 1 1 calc R U . . .
O361_2 O 0.56551(9) 0.44488(17) 0.97021(9) 0.0412(6) Uani 1 1 d . . . . .
C36_2 C 0.60310(13) 0.4522(2) 0.95809(12) 0.0362(7) Uani 1 1 d . . . . .
O362_2 O 0.63169(10) 0.47633(16) 0.98463(10) 0.0439(6) Uani 1 1 d . . . . .
C10_2 C 0.65263(12) 0.2436(2) 0.66903(12) 0.0350(7) Uani 1 1 d . . . . .
C11_2 C 0.68574(13) 0.2289(2) 0.63801(14) 0.0421(8) Uani 1 1 d . . . . .
H11_2 H 0.706467 0.269120 0.633202 0.051 Uiso 1 1 calc R U . . .
C12_2 C 0.68860(12) 0.1569(2) 0.61445(14) 0.0400(8) Uani 1 1 d . . . . .
H12_2 H 0.711146 0.147868 0.593489 0.048 Uiso 1 1 calc R U . . .
C13_2 C 0.65839(11) 0.09721(18) 0.62135(12) 0.0297(6) Uani 1 1 d . . . . .
C14_2 C 0.62583(11) 0.1110(2) 0.65221(12) 0.0325(6) Uani 1 1 d . . . . .
H14_2 H 0.605187 0.070598 0.657074 0.039 Uiso 1 1 calc R U . . .
C15_2 C 0.62316(11) 0.1837(2) 0.67614(11) 0.0335(7) Uani 1 1 d . . . . .
H15_2 H 0.600915 0.192231 0.697557 0.040 Uiso 1 1 calc R U . . .
O161_2 O 0.69276(7) -0.00326(14) 0.57518(10) 0.0378(6) Uani 1 1 d . . . . .
C16_2 C 0.65900(10) 0.02228(18) 0.59280(11) 0.0282(6) Uani 1 1 d . . . . .
O162_2 O 0.62431(7) -0.01272(13) 0.58514(8) 0.0271(4) Uani 1 1 d . . . . .
C1_3 C 0.750000 0.8927(3) 0.47769(17) 0.0334(10) Uani 1 2 d S T P . .
C2A_3 C 0.750000 0.8929(6) 0.4249(2) 0.068(2) Uani 1 2 d S T P . .
H2AA_3 H 0.759882 0.840626 0.413479 0.102 Uiso 0.5 1 calc R U P . .
H2AB_3 H 0.768648 0.935544 0.413625 0.102 Uiso 0.5 1 calc R U P . .
H2AC_3 H 0.721470 0.902667 0.413574 0.102 Uiso 0.5 1 calc R U P . .
O1_3 O 0.71669(9) 0.8947(2) 0.49953(11) 0.0584(9) Uani 1 1 d . . . . .
C1_4 C 0.6029(9) 0.8583(18) 0.4225(10) 0.081(8) Uani 0.508(14) 1 d . U P A 4
H1_4 H 0.587236 0.903012 0.433542 0.097 Uiso 0.508(14) 1 calc R U P A 4
O1_4 O 0.63465(13) 0.8470(2) 0.44359(11) 0.0557(8) Uani 0.508(14) 1 d . U P A 4
N1_4 N 0.5844(5) 0.8194(8) 0.3852(4) 0.074(3) Uani 0.508(14) 1 d . U P A 4
C2_4 C 0.5431(7) 0.8378(15) 0.3649(7) 0.094(4) Uani 0.508(14) 1 d . U P A 4
H2A_4 H 0.542692 0.893743 0.354073 0.141 Uiso 0.508(14) 1 calc R U P A 4
H2B_4 H 0.521296 0.830065 0.388475 0.141 Uiso 0.508(14) 1 calc R U P A 4
H2C_4 H 0.537826 0.801644 0.338541 0.141 Uiso 0.508(14) 1 calc R U P A 4
C3_4 C 0.6088(6) 0.7466(10) 0.3726(6) 0.098(5) Uani 0.508(14) 1 d . U P A 4
H3A_4 H 0.589575 0.701166 0.368071 0.147 Uiso 0.508(14) 1 calc R U P A 4
H3B_4 H 0.628510 0.733901 0.397677 0.147 Uiso 0.508(14) 1 calc R U P A 4
H3C_4 H 0.624309 0.756587 0.343774 0.147 Uiso 0.508(14) 1 calc R U P A 4
C1_5 C 0.6026(7) 0.8588(10) 0.4190(7) 0.050(5) Uani 0.492(14) 1 d . U P A 3
H1_5 H 0.578304 0.883574 0.431716 0.059 Uiso 0.492(14) 1 calc R U P A 3
O1_5 O 0.63465(13) 0.8470(2) 0.44359(11) 0.0557(8) Uani 0.492(14) 1 d . U P A 3
N1_5 N 0.6037(5) 0.8357(8) 0.3748(4) 0.065(3) Uani 0.492(14) 1 d . U P A 3
C2_5 C 0.5633(7) 0.8435(15) 0.3503(7) 0.094(4) Uani 0.492(14) 1 d . U P A 3
H2A_5 H 0.568083 0.863817 0.318770 0.141 Uiso 0.492(14) 1 calc R U P A 3
H2B_5 H 0.545209 0.881226 0.367289 0.141 Uiso 0.492(14) 1 calc R U P A 3
H2C_5 H 0.549577 0.790738 0.348715 0.141 Uiso 0.492(14) 1 calc R U P A 3
C3_5 C 0.6407(5) 0.7999(9) 0.3508(5) 0.090(5) Uani 0.492(14) 1 d . U P A 3
H3A_5 H 0.631122 0.759790 0.328128 0.135 Uiso 0.492(14) 1 calc R U P A 3
H3B_5 H 0.658893 0.773862 0.373779 0.135 Uiso 0.492(14) 1 calc R U P A 3
H3C_5 H 0.656319 0.842374 0.334722 0.135 Uiso 0.492(14) 1 calc R U P A 3
C1_7 C 0.4145(2) 0.7312(3) 0.0504(3) 0.0770(17) Uani 1 1 d . U . B 1
H1_7 H 0.394834 0.742551 0.026388 0.092 Uiso 1 1 calc R U . B 1
O1_7 O 0.41874(10) 0.66274(16) 0.05942(12) 0.0519(7) Uani 1 1 d . U . B 1
N1_7 N 0.4324(3) 0.7921(4) 0.0681(3) 0.123(3) Uani 1 1 d . U . B 1
C2_7 C 0.4286(5) 0.8742(5) 0.0509(6) 0.202(8) Uani 1 1 d . U . B 1
H2A_7 H 0.456357 0.894117 0.041752 0.303 Uiso 1 1 calc R U . B 1
H2B_7 H 0.417156 0.908621 0.075487 0.303 Uiso 1 1 calc R U . B 1
H2C_7 H 0.409858 0.875056 0.023934 0.303 Uiso 1 1 calc R U . B 1
C3_7 C 0.4613(7) 0.7788(16) 0.1056(7) 0.271(13) Uani 1 1 d . U . B 1
H3A_7 H 0.484246 0.744176 0.094883 0.407 Uiso 1 1 calc R U . B 1
H3B_7 H 0.446680 0.752598 0.131474 0.407 Uiso 1 1 calc R U . B 1
H3C_7 H 0.472702 0.830560 0.116015 0.407 Uiso 1 1 calc R U . B 1
C1_8 C 0.4565(7) 0.4788(16) 0.7223(6) 0.076(6) Uani 0.350(7) 1 d D U P C -1
H1_8 H 0.429598 0.472561 0.708633 0.092 Uiso 0.350(7) 1 calc R U P C -1
C2_8 C 0.4622(11) 0.481(2) 0.7726(8) 0.069(6) Uani 0.350(7) 1 d D U P C -1
H2_8 H 0.439379 0.469043 0.792749 0.083 Uiso 0.350(7) 1 calc R U P C -1
C3_8 C 0.4997(13) 0.500(5) 0.7901(4) 0.063(3) Uani 0.350(7) 1 d D U P C -1
H3_8 H 0.502071 0.510719 0.822415 0.075 Uiso 0.350(7) 1 calc R U P C -1
C4_8 C 0.5353(9) 0.5030(19) 0.7623(7) 0.068(6) Uani 0.350(7) 1 d D U P C -1
H4_8 H 0.562385 0.512289 0.775086 0.081 Uiso 0.350(7) 1 calc R U P C -1
C5_8 C 0.5292(7) 0.4921(17) 0.7138(7) 0.078(5) Uani 0.350(7) 1 d D U P C -1
H5_8 H 0.553075 0.488929 0.694094 0.094 Uiso 0.350(7) 1 calc R U P C -1
C6_8 C 0.4920(6) 0.4862(18) 0.6956(5) 0.076(5) Uani 0.350(7) 1 d D U P C -1
C7_8 C 0.4870(6) 0.4813(13) 0.6467(5) 0.085(6) Uani 0.350(7) 1 d D U P C -1
N1_8 N 0.4841(7) 0.486(2) 0.6037(6) 0.125(9) Uani 0.350(7) 1 d D U P C -1
C1_9 C 0.5417(5) 0.6853(8) 0.1717(6) 0.165(6) Uani 0.809(10) 1 d D U P D 1
H1_9 H 0.517204 0.670625 0.154873 0.198 Uiso 0.809(10) 1 calc R U P D 1
C2_9 C 0.5818(5) 0.6585(6) 0.1578(4) 0.140(5) Uani 0.809(10) 1 d D U P D 1
H2_9 H 0.585756 0.624125 0.131802 0.169 Uiso 0.809(10) 1 calc R U P D 1
C3_9 C 0.6134(6) 0.6844(9) 0.1834(4) 0.154(5) Uani 0.809(10) 1 d D U P D 1
H3_9 H 0.639180 0.656288 0.180289 0.185 Uiso 0.809(10) 1 calc R U P D 1
C4_9 C 0.6128(6) 0.7488(9) 0.2147(6) 0.168(6) Uani 0.809(10) 1 d D U P D 1
H4_9 H 0.637354 0.776127 0.224832 0.202 Uiso 0.809(10) 1 calc R U P D 1
C5_9 C 0.5721(6) 0.7690(11) 0.2297(7) 0.178(6) Uani 0.809(10) 1 d D U P D 1
H5_9 H 0.568363 0.808063 0.253465 0.214 Uiso 0.809(10) 1 calc R U P D 1
C6_9 C 0.5394(5) 0.7341(7) 0.2109(5) 0.142(5) Uani 0.809(10) 1 d D U P D 1
C7_9 C 0.4996(5) 0.7633(9) 0.2242(6) 0.154(6) Uani 0.809(10) 1 d D U P D 1
N1_9 N 0.4651(4) 0.7815(10) 0.2392(5) 0.171(6) Uani 0.809(10) 1 d D U P D 1
C1_10 C 0.750000 0.3142(15) 0.8145(8) 0.104(7) Uani 0.474(18) 2 d DS TU P E 1
H1_10 H 0.750000 0.345821 0.842059 0.125 Uiso 0.474(18) 2 calc R U P E 1
C2_10 C 0.750000 0.2284(16) 0.8172(10) 0.123(8) Uani 0.474(18) 2 d DS TU P E 1
H2_10 H 0.750000 0.203307 0.846917 0.148 Uiso 0.474(18) 2 calc R U P E 1
C3_10 C 0.750000 0.1822(16) 0.7790(10) 0.110(7) Uani 0.474(18) 2 d DS TU P E 1
H3_10 H 0.750000 0.125029 0.780924 0.132 Uiso 0.474(18) 2 calc R U P E 1
C4_10 C 0.750000 0.2207(14) 0.7377(8) 0.097(6) Uani 0.474(18) 2 d DS TU P E 1
H4_10 H 0.750000 0.189301 0.710121 0.116 Uiso 0.474(18) 2 calc R U P E 1
C5_10 C 0.750000 0.3054(14) 0.7334(7) 0.093(6) Uani 0.474(18) 2 d DS TU P E 1
H5_10 H 0.750000 0.329810 0.703545 0.111 Uiso 0.474(18) 2 calc R U P E 1
C6_10 C 0.750000 0.3507(13) 0.7714(7) 0.090(5) Uani 0.474(18) 2 d DS TU P E 1
C7_10 C 0.750000 0.4369(13) 0.7673(7) 0.097(6) Uani 0.474(18) 2 d DS TU P E 1
N1_10 N 0.750000 0.5135(13) 0.7710(7) 0.121(8) Uani 0.474(18) 2 d DS TU P E 1
C1_11 C 0.750000 0.2810(17) 0.7356(11) 0.135(11) Uani 0.46(2) 2 d DS TU P F 2
H1_11 H 0.750000 0.278197 0.702584 0.163 Uiso 0.46(2) 2 calc R U P F 2
C2_11 C 0.750000 0.3577(18) 0.7583(13) 0.154(12) Uani 0.46(2) 2 d DS TU P F 2
H2_11 H 0.750000 0.406568 0.741111 0.184 Uiso 0.46(2) 2 calc R U P F 2
C3_11 C 0.750000 0.357(2) 0.8042(13) 0.164(12) Uani 0.46(2) 2 d DS TU P F 2
H3_11 H 0.750000 0.408240 0.819436 0.197 Uiso 0.46(2) 2 calc R U P F 2
C4_11 C 0.750000 0.290(2) 0.8315(11) 0.159(12) Uani 0.46(2) 2 d DS TU P F 2
H4_11 H 0.750000 0.292694 0.864552 0.191 Uiso 0.46(2) 2 calc R U P F 2
C5_11 C 0.750000 0.2159(19) 0.8070(11) 0.155(11) Uani 0.46(2) 2 d DS TU P F 2
H5_11 H 0.750000 0.167110 0.824340 0.186 Uiso 0.46(2) 2 calc R U P F 2
C6_11 C 0.750000 0.2118(16) 0.7614(10) 0.133(10) Uani 0.46(2) 2 d DS TU P F 2
C7_11 C 0.750000 0.1347(15) 0.7414(11) 0.125(10) Uani 0.46(2) 2 d DS TU P F 2
N1_11 N 0.750000 0.0657(17) 0.7263(14) 0.166(14) Uani 0.46(2) 2 d DS TU P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O261_2 2.304(4) 1_545 ?
Ca1 O261_2 2.304(3) 4_645 ?
Ca1 O161_2 2.350(2) 4_655 ?
Ca1 O161_2 2.350(2) . ?
Ca1 O1 2.354(5) . ?
Ca1 O1_3 2.586(3) 1_545 ?
Ca1 O1_3 2.586(3) 4_645 ?
Ca1 C1_3 2.986(5) 1_545 ?
Ca1 Ca2 3.7149(7) 1_545 ?
Ca1 Ca2 3.7149(7) 4_645 ?
Ca2 O1_3 2.280(3) . ?
Ca2 O262_2 2.298(3) . ?
Ca2 O362_2 2.312(3) 7_464 ?
Ca2 O261_1 2.340(2) . ?
Ca2 O1_5 2.404(3) . ?
Ca2 O1_4 2.404(3) . ?
Ca2 O162_2 2.471(2) 1_565 ?
Ca2 O161_2 2.663(3) 1_565 ?
Ca2 C16_2 2.923(3) 1_565 ?
Ca2 C26_2 3.038(5) . ?
Ca2 O261_2 3.107(6) . ?
Ca2 C1_4 3.22(3) . ?
Ca3 O161_1 2.323(2) . ?
Ca3 O1_7 2.323(3) . ?
Ca3 O262_1 2.351(2) 7_464 ?
Ca3 O361_2 2.406(3) 2_664 ?
Ca3 O162_2 2.422(2) 8_554 ?
Ca3 O261_1 2.494(2) 8_544 ?
Ca3 O262_1 2.553(2) 8_544 ?
Ca3 C26_1 2.888(3) 8_544 ?
Ca3 O362_2 3.050(3) 2_664 ?
Ca3 C36_2 3.077(4) 2_664 ?
Ca3 Ca3 3.8435(11) 2_665 ?
C1_1 C2_1 1.388(4) 2_665 ?
C1_1 C2_1 1.388(4) . ?
C1_1 C10_1 1.482(6) . ?
C2_1 F2_1 1.352(4) . ?
C2_1 C3_1 1.393(4) . ?
C3_1 C4_1 1.389(4) . ?
C3_1 C20_1 1.490(4) . ?
C4_1 F4_1 1.354(5) . ?
C10_1 C11_1 1.395(5) . ?
C10_1 C11_1 1.395(5) 2_665 ?
C11_1 C12_1 1.367(5) . ?
C12_1 C13_1 1.399(4) . ?
C13_1 C16_1 1.513(6) . ?
C16_1 O161_1 1.250(3) . ?
C16_1 O161_1 1.250(3) 2_665 ?
C20_1 C21_1 1.390(5) . ?
C20_1 C25_1 1.391(4) . ?
C21_1 C22_1 1.387(4) . ?
C22_1 C23_1 1.395(4) . ?
C23_1 C24_1 1.394(4) . ?
C23_1 C26_1 1.493(4) . ?
C24_1 C25_1 1.383(4) . ?
C26_1 O261_1 1.251(4) . ?
C26_1 O262_1 1.257(4) . ?
C3_2 C4_2 1.385(6) . ?
C3_2 C2_2 1.386(5) . ?
C3_2 C20_2 1.486(5) . ?
C4_2 F4_2 1.351(4) . ?
C4_2 C5_2 1.378(5) . ?
C5_2 C6_2 1.380(5) . ?
C5_2 C30_2 1.489(5) . ?
C6_2 F6_2 1.345(4) . ?
C6_2 C1_2 1.391(5) . ?
C1_2 C2_2 1.388(5) . ?
C1_2 C10_2 1.483(5) . ?
C2_2 F2_2 1.357(4) . ?
C20_2 C25_2 1.377(7) . ?
C20_2 C21_2 1.390(6) . ?
C21_2 C22_2 1.404(7) . ?
C22_2 C23_2 1.361(7) . ?
C23_2 C24_2 1.389(6) . ?
C23_2 C26_2 1.503(5) . ?
C24_2 C25_2 1.382(6) . ?
O261_2 C26_2 1.234(7) . ?
C26_2 O262_2 1.215(7) . ?
C30_2 C31_2 1.388(6) . ?
C30_2 C35_2 1.398(6) . ?
C31_2 C32_2 1.389(6) . ?
C32_2 C33_2 1.385(5) . ?
C33_2 C34_2 1.395(5) . ?
C33_2 C36_2 1.502(5) . ?
C34_2 C35_2 1.391(5) . ?
O361_2 C36_2 1.254(5) . ?
C36_2 O362_2 1.254(5) . ?
C10_2 C15_2 1.384(5) . ?
C10_2 C11_2 1.403(5) . ?
C11_2 C12_2 1.376(5) . ?
C12_2 C13_2 1.396(5) . ?
C13_2 C14_2 1.385(5) . ?
C13_2 C16_2 1.490(4) . ?
C14_2 C15_2 1.392(5) . ?
O161_2 C16_2 1.263(4) . ?
C16_2 O162_2 1.269(4) . ?
C1_3 O1_3 1.234(4) . ?
C1_3 O1_3 1.234(4) 4_655 ?
C1_3 C2A_3 1.517(8) . ?
C1_4 O1_4 1.19(3) . ?
C1_4 N1_4 1.38(3) . ?
N1_4 C2_4 1.47(3) . ?
N1_4 C3_4 1.48(2) . ?
C1_5 O1_5 1.26(2) . ?
C1_5 N1_5 1.33(2) . ?
N1_5 C2_5 1.48(2) . ?
N1_5 C3_5 1.488(19) . ?
C1_7 O1_7 1.174(6) . ?
C1_7 N1_7 1.268(10) . ?
N1_7 C3_7 1.44(2) . ?
N1_7 C2_7 1.454(13) . ?
C1_8 C6_8 1.37(2) . ?
C1_8 C2_8 1.46(2) . ?
C2_8 C3_8 1.33(3) . ?
C3_8 C4_8 1.39(2) . ?
C4_8 C5_8 1.42(2) . ?
C5_8 C6_8 1.30(2) . ?
C6_8 C7_8 1.416(19) . ?
C7_8 N1_8 1.24(2) . ?
C1_9 C6_9 1.390(14) . ?
C1_9 C2_9 1.411(18) . ?
C2_9 C3_9 1.32(2) . ?
C3_9 C4_9 1.397(15) . ?
C4_9 C5_9 1.408(19) . ?
C5_9 C6_9 1.309(19) . ?
C6_9 C7_9 1.413(18) . ?
C7_9 N1_9 1.219(16) . ?
C1_10 C6_10 1.38(2) . ?
C1_10 C2_10 1.43(2) . ?
C2_10 C3_10 1.34(3) . ?
C3_10 C4_10 1.35(2) . ?
C4_10 C5_10 1.41(2) . ?
C5_10 C6_10 1.32(2) . ?
C6_10 C7_10 1.44(2) . ?
C7_10 N1_10 1.28(2) . ?
C1_11 C6_11 1.37(2) . ?
C1_11 C2_11 1.43(2) . ?
C2_11 C3_11 1.32(3) . ?
C3_11 C4_11 1.37(3) . ?
C4_11 C5_11 1.42(2) . ?
C5_11 C6_11 1.31(3) . ?
C6_11 C7_11 1.40(2) . ?
C7_11 N1_11 1.22(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
O261_2 Ca1 O261_2 89.6(3) 1_545 4_645 ?
O261_2 Ca1 O161_2 171.87(18) 1_545 4_655 ?
O261_2 Ca1 O161_2 84.01(17) 4_645 4_655 ?
O261_2 Ca1 O161_2 84.01(17) 1_545 . ?
O261_2 Ca1 O161_2 171.86(17) 4_645 . ?
O161_2 Ca1 O161_2 101.90(12) 4_655 . ?
O261_2 Ca1 O1 88.91(18) 1_545 . ?
O261_2 Ca1 O1 88.91(18) 4_645 . ?
O161_2 Ca1 O1 85.96(14) 4_655 . ?
O161_2 Ca1 O1 85.96(14) . . ?
O261_2 Ca1 O1_3 79.29(16) 1_545 1_545 ?
O261_2 Ca1 O1_3 113.13(14) 4_645 1_545 ?
O161_2 Ca1 O1_3 107.84(11) 4_655 1_545 ?
O161_2 Ca1 O1_3 70.64(10) . 1_545 ?
O1 Ca1 O1_3 154.63(8) . 1_545 ?
O261_2 Ca1 O1_3 113.13(14) 1_545 4_645 ?
O261_2 Ca1 O1_3 79.29(16) 4_645 4_645 ?
O161_2 Ca1 O1_3 70.64(10) 4_655 4_645 ?
O161_2 Ca1 O1_3 107.84(11) . 4_645 ?
O1 Ca1 O1_3 154.64(8) . 4_645 ?
O1_3 Ca1 O1_3 48.50(12) 1_545 4_645 ?
O261_2 Ca1 C1_3 96.87(14) 1_545 1_545 ?
O261_2 Ca1 C1_3 96.87(14) 4_645 1_545 ?
O161_2 Ca1 C1_3 88.90(10) 4_655 1_545 ?
O161_2 Ca1 C1_3 88.90(10) . 1_545 ?
O1 Ca1 C1_3 171.8(2) . 1_545 ?
O1_3 Ca1 C1_3 24.25(6) 1_545 1_545 ?
O1_3 Ca1 C1_3 24.25(6) 4_645 1_545 ?
O261_2 Ca1 Ca2 56.47(16) 1_545 1_545 ?
O261_2 Ca1 Ca2 133.31(13) 4_645 1_545 ?
O161_2 Ca1 Ca2 131.64(7) 4_655 1_545 ?
O161_2 Ca1 Ca2 45.55(6) . 1_545 ?
O1 Ca1 Ca2 118.05(2) . 1_545 ?
O1_3 Ca1 Ca2 37.27(6) 1_545 1_545 ?
O1_3 Ca1 Ca2 85.76(7) 4_645 1_545 ?
C1_3 Ca1 Ca2 61.502(15) 1_545 1_545 ?
O261_2 Ca1 Ca2 133.31(13) 1_545 4_645 ?
O261_2 Ca1 Ca2 56.47(16) 4_645 4_645 ?
O161_2 Ca1 Ca2 45.54(6) 4_655 4_645 ?
O161_2 Ca1 Ca2 131.65(7) . 4_645 ?
O1 Ca1 Ca2 118.05(2) . 4_645 ?
O1_3 Ca1 Ca2 85.76(7) 1_545 4_645 ?
O1_3 Ca1 Ca2 37.27(6) 4_645 4_645 ?
C1_3 Ca1 Ca2 61.502(15) 1_545 4_645 ?
Ca2 Ca1 Ca2 122.98(3) 1_545 4_645 ?
O1_3 Ca2 O262_2 91.59(14) . . ?
O1_3 Ca2 O362_2 98.57(13) . 7_464 ?
O262_2 Ca2 O362_2 167.79(13) . 7_464 ?
O1_3 Ca2 O261_1 167.87(11) . . ?
O262_2 Ca2 O261_1 84.71(11) . . ?
O362_2 Ca2 O261_1 83.97(10) 7_464 . ?
O1_3 Ca2 O1_5 85.17(13) . . ?
O262_2 Ca2 O1_5 89.98(17) . . ?
O362_2 Ca2 O1_5 84.18(12) 7_464 . ?
O261_1 Ca2 O1_5 83.29(11) . . ?
O1_3 Ca2 O1_4 85.17(13) . . ?
O262_2 Ca2 O1_4 89.98(17) . . ?
O362_2 Ca2 O1_4 84.18(12) 7_464 . ?
O261_1 Ca2 O1_4 83.29(11) . . ?
O1_3 Ca2 O162_2 120.97(10) . 1_565 ?
O262_2 Ca2 O162_2 104.11(15) . 1_565 ?
O362_2 Ca2 O162_2 76.43(9) 7_464 1_565 ?
O261_1 Ca2 O162_2 71.17(8) . 1_565 ?
O1_3 Ca2 O161_2 70.22(10) . 1_565 ?
O262_2 Ca2 O161_2 107.77(14) . 1_565 ?
O362_2 Ca2 O161_2 82.20(9) 7_464 1_565 ?
O261_1 Ca2 O161_2 121.92(8) . 1_565 ?
O162_2 Ca2 O161_2 50.76(7) 1_565 1_565 ?
O1_3 Ca2 C16_2 95.69(11) . 1_565 ?
O262_2 Ca2 C16_2 110.70(16) . 1_565 ?
O362_2 Ca2 C16_2 75.17(9) 7_464 1_565 ?
O261_1 Ca2 C16_2 96.43(9) . 1_565 ?
O162_2 Ca2 C16_2 25.49(8) 1_565 1_565 ?
O161_2 Ca2 C16_2 25.60(8) 1_565 1_565 ?
O1_3 Ca2 C26_2 81.99(13) . . ?
O262_2 Ca2 C26_2 21.02(16) . . ?
O362_2 Ca2 C26_2 168.15(13) 7_464 . ?
O261_1 Ca2 C26_2 97.97(11) . . ?
O1_5 Ca2 C26_2 107.64(14) . . ?
O1_4 Ca2 C26_2 107.64(14) . . ?
O162_2 Ca2 C26_2 93.07(12) 1_565 . ?
O161_2 Ca2 C26_2 86.91(12) 1_565 . ?
C16_2 Ca2 C26_2 92.99(12) 1_565 . ?
O1_3 Ca2 O261_2 69.04(13) . . ?
O262_2 Ca2 O261_2 43.99(13) . . ?
O362_2 Ca2 O261_2 146.92(10) 7_464 . ?
O261_1 Ca2 O261_2 114.75(10) . . ?
O1_5 Ca2 O261_2 123.28(12) . . ?
O1_4 Ca2 O261_2 123.28(12) . . ?
O162_2 Ca2 O261_2 84.03(10) 1_565 . ?
O161_2 Ca2 O261_2 64.81(9) 1_565 . ?
C16_2 Ca2 O261_2 75.76(9) 1_565 . ?
C26_2 Ca2 O261_2 23.14(12) . . ?
O1_3 Ca2 C1_4 101.3(5) . . ?
O262_2 Ca2 C1_4 97.6(5) . . ?
O362_2 Ca2 C1_4 73.9(5) 7_464 . ?
O261_1 Ca2 C1_4 67.9(5) . . ?
O1_4 Ca2 C1_4 18.1(6) . . ?
O162_2 Ca2 C1_4 131.1(6) 1_565 . ?
O161_2 Ca2 C1_4 153.2(4) 1_565 . ?
C16_2 Ca2 C1_4 146.5(6) 1_565 . ?
C26_2 Ca2 C1_4 117.7(5) . . ?
O261_2 Ca2 C1_4 137.4(6) . . ?
O161_1 Ca3 O1_7 93.13(11) . . ?
O161_1 Ca3 O262_1 84.56(9) . 7_464 ?
O1_7 Ca3 O262_1 86.84(10) . 7_464 ?
O161_1 Ca3 O361_2 162.77(9) . 2_664 ?
O1_7 Ca3 O361_2 84.03(11) . 2_664 ?
O262_1 Ca3 O361_2 78.32(9) 7_464 2_664 ?
O161_1 Ca3 O162_2 86.50(8) . 8_554 ?
O1_7 Ca3 O162_2 88.24(9) . 8_554 ?
O262_1 Ca3 O162_2 169.54(8) 7_464 8_554 ?
O361_2 Ca3 O162_2 110.33(9) 2_664 8_554 ?
O161_1 Ca3 O261_1 108.79(9) . 8_544 ?
O1_7 Ca3 O261_1 147.02(11) . 8_544 ?
O262_1 Ca3 O261_1 118.72(8) 7_464 8_544 ?
O361_2 Ca3 O261_1 81.59(9) 2_664 8_544 ?
O162_2 Ca3 O261_1 69.46(7) 8_554 8_544 ?
O161_1 Ca3 O262_1 87.43(8) . 8_544 ?
O1_7 Ca3 O262_1 157.74(9) . 8_544 ?
O262_1 Ca3 O262_1 71.05(9) 7_464 8_544 ?
O361_2 Ca3 O262_1 88.87(10) 2_664 8_544 ?
O162_2 Ca3 O262_1 114.00(7) 8_554 8_544 ?
O261_1 Ca3 O262_1 51.19(7) 8_544 8_544 ?
O161_1 Ca3 C26_1 100.73(9) . 8_544 ?
O1_7 Ca3 C26_1 166.14(11) . 8_544 ?
O262_1 Ca3 C26_1 94.34(8) 7_464 8_544 ?
O361_2 Ca3 C26_1 82.69(9) 2_664 8_544 ?
O162_2 Ca3 C26_1 92.65(8) 8_554 8_544 ?
O261_1 Ca3 C26_1 25.56(8) 8_544 8_544 ?
O262_1 Ca3 C26_1 25.79(8) 8_544 8_544 ?
O161_1 Ca3 O362_2 150.34(8) . 2_664 ?
O1_7 Ca3 O362_2 81.24(11) . 2_664 ?
O262_1 Ca3 O362_2 123.82(8) 7_464 2_664 ?
O361_2 Ca3 O362_2 46.02(8) 2_664 2_664 ?
O162_2 Ca3 O362_2 64.34(7) 8_554 2_664 ?
O261_1 Ca3 O362_2 67.44(8) 8_544 2_664 ?
O262_1 Ca3 O362_2 108.61(8) 8_544 2_664 ?
C26_1 Ca3 O362_2 86.67(8) 8_544 2_664 ?
O161_1 Ca3 C36_2 172.00(10) . 2_664 ?
O1_7 Ca3 C36_2 80.92(11) . 2_664 ?
O262_1 Ca3 C36_2 100.35(9) 7_464 2_664 ?
O361_2 Ca3 C36_2 22.45(10) 2_664 2_664 ?
O162_2 Ca3 C36_2 87.96(9) 8_554 2_664 ?
O261_1 Ca3 C36_2 74.51(9) 8_544 2_664 ?
O262_1 Ca3 C36_2 100.10(9) 8_544 2_664 ?
C26_1 Ca3 C36_2 85.28(9) 8_544 2_664 ?
O362_2 Ca3 C36_2 23.62(9) 2_664 2_664 ?
O161_1 Ca3 Ca2 119.97(7) . 8_544 ?
O1_7 Ca3 Ca2 108.86(9) . 8_544 ?
O262_1 Ca3 Ca2 148.82(7) 7_464 8_544 ?
O361_2 Ca3 Ca2 76.82(6) 2_664 8_544 ?
O162_2 Ca3 Ca2 41.62(5) 8_554 8_544 ?
O261_1 Ca3 Ca2 38.80(5) 8_544 8_544 ?
O262_1 Ca3 Ca2 89.87(5) 8_544 8_544 ?
C26_1 Ca3 Ca2 64.10(6) 8_544 8_544 ?
O362_2 Ca3 Ca2 38.72(5) 2_664 8_544 ?
C36_2 Ca3 Ca2 57.89(7) 2_664 8_544 ?
O161_1 Ca3 Ca3 69.48(6) . 2_665 ?
O1_7 Ca3 Ca3 123.79(9) . 2_665 ?
O262_1 Ca3 Ca3 40.30(6) 7_464 2_665 ?
O361_2 Ca3 Ca3 98.00(8) 2_664 2_665 ?
O162_2 Ca3 Ca3 139.63(6) 8_554 2_665 ?
O261_1 Ca3 Ca3 87.64(5) 8_544 2_665 ?
O262_1 Ca3 Ca3 36.56(5) 8_544 2_665 ?
C26_1 Ca3 Ca3 62.35(6) 8_544 2_665 ?
O362_2 Ca3 Ca3 137.04(6) 2_664 2_665 ?
C36_2 Ca3 Ca3 118.30(8) 2_664 2_665 ?
Ca2 Ca3 Ca3 126.41(2) 8_544 2_665 ?
C2_1 C1_1 C2_1 114.9(4) 2_665 . ?
C2_1 C1_1 C10_1 122.5(2) 2_665 . ?
C2_1 C1_1 C10_1 122.5(2) . . ?
F2_1 C2_1 C1_1 118.1(3) . . ?
F2_1 C2_1 C3_1 116.9(3) . . ?
C1_1 C2_1 C3_1 125.0(3) . . ?
C4_1 C3_1 C2_1 115.2(3) . . ?
C4_1 C3_1 C20_1 121.9(3) . . ?
C2_1 C3_1 C20_1 122.8(3) . . ?
F4_1 C4_1 C3_1 117.69(19) . 2_665 ?
F4_1 C4_1 C3_1 117.69(19) . . ?
C3_1 C4_1 C3_1 124.6(4) 2_665 . ?
C11_1 C10_1 C11_1 118.0(5) . 2_665 ?
C11_1 C10_1 C1_1 121.0(2) . . ?
C11_1 C10_1 C1_1 121.0(2) 2_665 . ?
C12_1 C11_1 C10_1 121.2(3) . . ?
C11_1 C12_1 C13_1 120.8(3) . . ?
C12_1 C13_1 C12_1 118.0(5) . 2_665 ?
C12_1 C13_1 C16_1 121.0(2) . . ?
C12_1 C13_1 C16_1 121.0(2) 2_665 . ?
O161_1 C16_1 O161_1 127.1(4) . 2_665 ?
O161_1 C16_1 C13_1 116.5(2) . . ?
O161_1 C16_1 C13_1 116.5(2) 2_665 . ?
C21_1 C20_1 C25_1 119.8(3) . . ?
C21_1 C20_1 C3_1 119.7(3) . . ?
C25_1 C20_1 C3_1 120.5(3) . . ?
C22_1 C21_1 C20_1 120.1(3) . . ?
C21_1 C22_1 C23_1 120.0(3) . . ?
C24_1 C23_1 C22_1 119.6(3) . . ?
C24_1 C23_1 C26_1 120.5(3) . . ?
C22_1 C23_1 C26_1 119.9(3) . . ?
C25_1 C24_1 C23_1 120.2(3) . . ?
C24_1 C25_1 C20_1 120.2(3) . . ?
O261_1 C26_1 O262_1 120.9(3) . . ?
O261_1 C26_1 C23_1 119.2(3) . . ?
O262_1 C26_1 C23_1 119.9(3) . . ?
O261_1 C26_1 Ca3 59.35(15) . 8 ?
O262_1 C26_1 Ca3 62.06(15) . 8 ?
C23_1 C26_1 Ca3 171.0(2) . 8 ?
C16_1 O161_1 Ca3 135.9(2) . . ?
C26_1 O261_1 Ca2 162.5(2) . . ?
C26_1 O261_1 Ca3 95.09(17) . 8 ?
Ca2 O261_1 Ca3 99.30(8) . 8 ?
C26_1 O262_1 Ca3 164.7(2) . 7_465 ?
C26_1 O262_1 Ca3 92.16(17) . 8 ?
Ca3 O262_1 Ca3 103.14(8) 7_465 8 ?
C4_2 C3_2 C2_2 114.7(3) . . ?
C4_2 C3_2 C20_2 122.6(3) . . ?
C2_2 C3_2 C20_2 122.7(4) . . ?
F4_2 C4_2 C5_2 118.1(3) . . ?
F4_2 C4_2 C3_2 116.9(3) . . ?
C5_2 C4_2 C3_2 124.9(3) . . ?
C4_2 C5_2 C6_2 115.7(3) . . ?
C4_2 C5_2 C30_2 120.7(3) . . ?
C6_2 C5_2 C30_2 123.6(3) . . ?
F6_2 C6_2 C5_2 117.7(3) . . ?
F6_2 C6_2 C1_2 117.6(3) . . ?
C5_2 C6_2 C1_2 124.6(4) . . ?
C2_2 C1_2 C6_2 114.6(3) . . ?
C2_2 C1_2 C10_2 122.6(3) . . ?
C6_2 C1_2 C10_2 122.8(3) . . ?
F2_2 C2_2 C3_2 117.1(3) . . ?
F2_2 C2_2 C1_2 117.5(3) . . ?
C3_2 C2_2 C1_2 125.4(4) . . ?
C25_2 C20_2 C21_2 119.6(4) . . ?
C25_2 C20_2 C3_2 121.2(4) . . ?
C21_2 C20_2 C3_2 119.2(4) . . ?
C20_2 C21_2 C22_2 119.6(5) . . ?
C23_2 C22_2 C21_2 120.5(4) . . ?
C22_2 C23_2 C24_2 119.4(4) . . ?
C22_2 C23_2 C26_2 121.1(4) . . ?
C24_2 C23_2 C26_2 119.5(4) . . ?
C25_2 C24_2 C23_2 120.7(4) . . ?
C20_2 C25_2 C24_2 120.1(4) . . ?
C26_2 O261_2 Ca1 152.7(4) . 1_565 ?
C26_2 O261_2 Ca2 75.3(4) . . ?
Ca1 O261_2 Ca2 85.34(15) 1_565 . ?
O262_2 C26_2 O261_2 123.6(5) . . ?
O262_2 C26_2 C23_2 118.3(4) . . ?
O261_2 C26_2 C23_2 118.1(5) . . ?
O262_2 C26_2 Ca2 42.7(2) . . ?
O261_2 C26_2 Ca2 81.6(3) . . ?
C23_2 C26_2 Ca2 158.1(3) . . ?
C26_2 O262_2 Ca2 116.3(3) . . ?
C31_2 C30_2 C35_2 119.3(3) . . ?
C31_2 C30_2 C5_2 120.8(4) . . ?
C35_2 C30_2 C5_2 119.9(4) . . ?
C30_2 C31_2 C32_2 120.7(4) . . ?
C33_2 C32_2 C31_2 120.1(4) . . ?
C32_2 C33_2 C34_2 119.5(3) . . ?
C32_2 C33_2 C36_2 119.6(3) . . ?
C34_2 C33_2 C36_2 120.8(3) . . ?
C35_2 C34_2 C33_2 120.4(4) . . ?
C34_2 C35_2 C30_2 119.8(3) . . ?
C36_2 O361_2 Ca3 110.5(2) . 2_666 ?
O362_2 C36_2 O361_2 123.8(3) . . ?
O362_2 C36_2 C33_2 117.9(3) . . ?
O361_2 C36_2 C33_2 118.3(3) . . ?
O362_2 C36_2 Ca3 76.9(2) . 2_666 ?
O361_2 C36_2 Ca3 47.08(17) . 2_666 ?
C33_2 C36_2 Ca3 165.0(3) . 2_666 ?
C36_2 O362_2 Ca2 134.7(3) . 7_465 ?
C36_2 O362_2 Ca3 79.4(2) . 2_666 ?
Ca2 O362_2 Ca3 85.69(9) 7_465 2_666 ?
C15_2 C10_2 C11_2 118.6(3) . . ?
C15_2 C10_2 C1_2 121.3(3) . . ?
C11_2 C10_2 C1_2 120.0(3) . . ?
C12_2 C11_2 C10_2 120.9(3) . . ?
C11_2 C12_2 C13_2 120.0(3) . . ?
C14_2 C13_2 C12_2 119.4(3) . . ?
C14_2 C13_2 C16_2 120.0(3) . . ?
C12_2 C13_2 C16_2 120.4(3) . . ?
C13_2 C14_2 C15_2 120.4(3) . . ?
C10_2 C15_2 C14_2 120.6(3) . . ?
C16_2 O161_2 Ca1 147.4(2) . . ?
C16_2 O161_2 Ca2 88.74(18) . 1_545 ?
Ca1 O161_2 Ca2 95.42(8) . 1_545 ?
O161_2 C16_2 O162_2 121.3(3) . . ?
O161_2 C16_2 C13_2 120.8(3) . . ?
O162_2 C16_2 C13_2 117.8(3) . . ?
O161_2 C16_2 Ca2 65.66(17) . 1_545 ?
O162_2 C16_2 Ca2 56.92(15) . 1_545 ?
C13_2 C16_2 Ca2 164.7(2) . 1_545 ?
C16_2 O162_2 Ca3 133.74(19) . 8_545 ?
C16_2 O162_2 Ca2 97.60(18) . 1_545 ?
Ca3 O162_2 Ca2 97.77(8) 8_545 1_545 ?
O1_3 C1_3 O1_3 118.7(5) . 4_655 ?
O1_3 C1_3 C2A_3 120.6(3) . . ?
O1_3 C1_3 C2A_3 120.6(3) 4_655 . ?
O1_3 C1_3 Ca1 59.4(3) . 1_565 ?
O1_3 C1_3 Ca1 59.4(3) 4_655 1_565 ?
C2A_3 C1_3 Ca1 174.9(5) . 1_565 ?
C1_3 O1_3 Ca2 164.0(3) . . ?
C1_3 O1_3 Ca1 96.4(3) . 1_565 ?
Ca2 O1_3 Ca1 99.34(11) . 1_565 ?
O1_4 C1_4 N1_4 133(3) . . ?
O1_4 C1_4 Ca2 38.7(11) . . ?
N1_4 C1_4 Ca2 165.2(18) . . ?
C1_4 O1_4 Ca2 123.2(15) . . ?
C1_4 N1_4 C2_4 126.3(18) . . ?
C1_4 N1_4 C3_4 110.2(18) . . ?
C2_4 N1_4 C3_4 122.7(14) . . ?
O1_5 C1_5 N1_5 118.1(16) . . ?
C1_5 O1_5 Ca2 126.2(8) . . ?
C1_5 N1_5 C2_5 114.0(15) . . ?
C1_5 N1_5 C3_5 125.4(15) . . ?
C2_5 N1_5 C3_5 120.5(12) . . ?
O1_7 C1_7 N1_7 129.0(9) . . ?
C1_7 O1_7 Ca3 158.6(4) . . ?
C1_7 N1_7 C3_7 118.0(12) . . ?
C1_7 N1_7 C2_7 125.0(13) . . ?
C3_7 N1_7 C2_7 116.9(13) . . ?
C6_8 C1_8 C2_8 116.8(19) . . ?
C3_8 C2_8 C1_8 119.4(19) . . ?
C2_8 C3_8 C4_8 122(2) . . ?
C3_8 C4_8 C5_8 116.5(18) . . ?
C6_8 C5_8 C4_8 122.0(19) . . ?
C5_8 C6_8 C1_8 122.2(14) . . ?
C5_8 C6_8 C7_8 120.4(16) . . ?
C1_8 C6_8 C7_8 117.2(16) . . ?
N1_8 C7_8 C6_8 173(3) . . ?
C6_9 C1_9 C2_9 117.3(15) . . ?
C3_9 C2_9 C1_9 115.6(10) . . ?
C2_9 C3_9 C4_9 126.7(17) . . ?
C3_9 C4_9 C5_9 113.0(15) . . ?
C6_9 C5_9 C4_9 120.2(13) . . ?
C5_9 C6_9 C1_9 123.5(13) . . ?
C5_9 C6_9 C7_9 116.9(11) . . ?
C1_9 C6_9 C7_9 117.7(14) . . ?
N1_9 C7_9 C6_9 172.8(19) . . ?
C6_10 C1_10 C2_10 119(2) . . ?
C3_10 C2_10 C1_10 122(2) . . ?
C2_10 C3_10 C4_10 117(2) . . ?
C3_10 C4_10 C5_10 123(2) . . ?
C6_10 C5_10 C4_10 119.5(19) . . ?
C5_10 C6_10 C1_10 119.4(19) . . ?
C5_10 C6_10 C7_10 119.9(17) . . ?
C1_10 C6_10 C7_10 120.7(19) . . ?
N1_10 C7_10 C6_10 170.5(19) . . ?
C6_11 C1_11 C2_11 120(2) . . ?
C3_11 C2_11 C1_11 117(3) . . ?
C2_11 C3_11 C4_11 125(3) . . ?
C3_11 C4_11 C5_11 115(3) . . ?
C6_11 C5_11 C4_11 123(3) . . ?
C5_11 C6_11 C1_11 120(2) . . ?
C5_11 C6_11 C7_11 117(2) . . ?
C1_11 C6_11 C7_11 123(2) . . ?
N1_11 C7_11 C6_11 176(4) . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.075



