# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_x
_database_code_depnum_ccdc_archive 'CCDC 2110145'
loop_
_audit_author_name
_audit_author_address
'zhaofeng wu'
;Fujian Institute of Research on the Structure of Matter, CAS, PR China
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2021-12-27 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            'C108 H62 Ca4 F8 O19'
_chemical_formula_weight         1975.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0185 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2368 0.3232 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0419(5)
_cell_length_b                   15.6393(7)
_cell_length_c                   42.1081(19)
_cell_angle_alpha                92.477(2)
_cell_angle_beta                 91.364(2)
_cell_angle_gamma                91.427(2)
_cell_volume                     6602.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9005
_cell_measurement_theta_min      2.4442
_cell_measurement_theta_max      24.7770

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            82552
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         24.848
_diffrn_reflns_theta_full        24.848
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             21123
_reflns_number_gt                15272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were
 placed geometrical then constrained and refined with a riding model. The 
 hydrogen on the waters could neither be found nor placed 
 and where therefore omitted from the refinement but not the formula.
 Displacement parameter restraints were used to refine the fluorine 
 with the high displacement parameters. 
 Once the refinement converged SQUEEZE was used to remove the electron
 density in the void region. SQUEEZE reported Solvent Accessible
 Volume of 2784 Ang3 and Electrons Found in S.A.V. to be 999. As this
 was a mixed solvent system no addition solvent was added to the formula
 based on the SQUEEZE output.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21123
_refine_ls_number_parameters     1286
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.58832(7) 1.02614(4) 0.22949(2) 0.02684(17) Uani 1 1 d . . . . .
Ca2 Ca 0.95330(7) 0.96220(5) 0.24944(2) 0.03027(18) Uani 1 1 d D . . . .
Ca3 Ca 0.31136(7) 0.97866(4) 0.28146(2) 0.02915(17) Uani 1 1 d . . . . .
Ca4 Ca 0.80449(8) 0.21052(5) 0.25420(2) 0.0390(2) Uani 1 1 d D . . . .
C1 C 0.7676(3) 0.6087(2) 0.48870(7) 0.0289(8) Uani 1 1 d . . . . .
C2 C 0.7417(3) 0.5222(2) 0.48702(7) 0.0283(8) Uani 1 1 d . . . . .
C3 C 0.7468(3) 0.6616(2) 0.46041(7) 0.0270(8) Uani 1 1 d . . . . .
C4 C 0.8527(4) 0.7071(3) 0.44866(9) 0.0440(10) Uani 1 1 d . . . . .
H4A H 0.936184 0.708020 0.459763 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8401(4) 0.7518(3) 0.42095(9) 0.0456(10) Uani 1 1 d . . . . .
H5A H 0.915645 0.781167 0.413086 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7189(4) 0.7541(2) 0.40469(7) 0.0300(8) Uani 1 1 d . . . . .
C7 C 0.6102(4) 0.7117(2) 0.41742(8) 0.0348(9) Uani 1 1 d . . . . .
H7A H 0.525194 0.713928 0.407153 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6242(4) 0.6665(2) 0.44479(8) 0.0332(8) Uani 1 1 d . . . . .
H8A H 0.548401 0.638414 0.453041 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7041(4) 0.7992(2) 0.37416(8) 0.0309(8) Uani 1 1 d . . . . .
C10 C 0.7970(4) 0.8610(2) 0.36540(8) 0.0350(9) Uani 1 1 d . . . . .
H10A H 0.872507 0.874669 0.378851 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7803(4) 0.9022(2) 0.33743(8) 0.0355(9) Uani 1 1 d . . . . .
F1 F 0.8741(2) 0.96179(16) 0.33104(5) 0.0561(7) Uani 1 1 d . . . . .
C12 C 0.6742(4) 0.8858(2) 0.31659(8) 0.0304(8) Uani 1 1 d . . . . .
C13 C 0.5830(4) 0.8225(2) 0.32535(8) 0.0348(9) Uani 1 1 d . . . . .
H13A H 0.508303 0.808417 0.311688 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5979(4) 0.7803(2) 0.35294(8) 0.0375(9) Uani 1 1 d . . . . .
H14A H 0.534294 0.737025 0.357746 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6511(4) 0.9315(2) 0.28639(8) 0.0293(8) Uani 1 1 d . . . . .
O1 O 0.7467(2) 0.96511(15) 0.27250(5) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.5319(2) 0.93522(14) 0.27572(5) 0.0316(5) Uani 1 1 d . . . . .
C16 C 0.8099(4) 0.6560(2) 0.51871(7) 0.0280(8) Uani 1 1 d . . . . .
C17 C 0.9161(3) 0.6306(2) 0.53806(7) 0.0296(8) Uani 1 1 d . . . . .
H17A H 0.970433 0.585282 0.530753 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9430(3) 0.6701(2) 0.56745(7) 0.0289(8) Uani 1 1 d . . . . .
H18A H 1.015592 0.651733 0.580118 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8648(3) 0.7368(2) 0.57884(7) 0.0273(8) Uani 1 1 d . . . . .
C20 C 0.7631(4) 0.7654(2) 0.55908(8) 0.0306(8) Uani 1 1 d . . . . .
H20A H 0.710766 0.812033 0.566048 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7380(4) 0.7259(2) 0.52929(7) 0.0290(8) Uani 1 1 d . . . . .
H21A H 0.670217 0.747150 0.515873 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8875(3) 0.7785(2) 0.61108(7) 0.0286(8) Uani 1 1 d . . . . .
C23 C 0.9260(4) 0.7303(2) 0.63697(8) 0.0339(8) Uani 1 1 d . . . . .
H23A H 0.937765 0.670350 0.634223 0.041 Uiso 1 1 calc R U . . .
C24 C 0.9464(4) 0.7709(2) 0.66634(7) 0.0310(8) Uani 1 1 d . . . . .
F2 F 0.9792(2) 0.72209(13) 0.69096(4) 0.0475(6) Uani 1 1 d . . . . .
C25 C 0.9298(3) 0.8578(2) 0.67221(7) 0.0294(8) Uani 1 1 d . . . . .
C26 C 0.8872(4) 0.9034(2) 0.64634(8) 0.0323(8) Uani 1 1 d . . . . .
H26A H 0.872109 0.962948 0.649238 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8664(4) 0.8642(2) 0.61666(8) 0.0322(8) Uani 1 1 d . . . . .
H27A H 0.836773 0.897310 0.599594 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9585(4) 0.9044(2) 0.70343(7) 0.0312(8) Uani 1 1 d . . . . .
O3 O 0.8998(2) 0.97425(15) 0.70862(5) 0.0324(6) Uani 1 1 d . . . . .
O4 O 1.0427(2) 0.87851(15) 0.72275(5) 0.0359(6) Uani 1 1 d . . . . .
C29 C 0.7017(4) 0.4759(2) 0.45652(7) 0.0282(8) Uani 1 1 d . . . . .
C30 C 0.5907(4) 0.4196(2) 0.45577(8) 0.0328(8) Uani 1 1 d . . . . .
H30A H 0.539513 0.414640 0.474314 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5544(4) 0.3713(2) 0.42859(8) 0.0350(9) Uani 1 1 d . . . . .
H31A H 0.478086 0.334228 0.428618 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6280(4) 0.3762(2) 0.40128(8) 0.0350(9) Uani 1 1 d . . . . .
C33 C 0.7375(4) 0.4331(2) 0.40170(8) 0.0332(8) Uani 1 1 d . . . . .
H33A H 0.787967 0.438269 0.383053 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7737(4) 0.4821(2) 0.42893(8) 0.0322(8) Uani 1 1 d . . . . .
H34A H 0.848672 0.520355 0.428698 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5971(4) 0.3184(2) 0.37315(8) 0.0372(9) Uani 1 1 d . . . . .
C36 C 0.7012(4) 0.2846(3) 0.35647(9) 0.0485(11) Uani 1 1 d . . . . .
H36A H 0.790770 0.299279 0.362639 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6734(4) 0.2291(3) 0.33065(9) 0.0462(10) Uani 1 1 d . . . . .
F3 F 0.7785(3) 0.19653(18) 0.31623(6) 0.0676(7) Uani 1 1 d . . . . .
C38 C 0.5478(4) 0.2062(2) 0.31970(8) 0.0364(9) Uani 1 1 d . . . . .
C39 C 0.4436(4) 0.2384(3) 0.33763(9) 0.0471(10) Uani 1 1 d . . . . .
H39A H 0.354268 0.222583 0.331584 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4678(4) 0.2925(3) 0.36389(9) 0.0513(11) Uani 1 1 d . . . . .
H40A H 0.395011 0.312470 0.375908 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5223(4) 0.1454(2) 0.29114(8) 0.0375(9) Uani 1 1 d . . . . .
O5 O 0.6167(3) 0.13400(15) 0.27223(5) 0.0381(6) Uani 1 1 d . . . . .
O6 O 0.4093(3) 0.11043(16) 0.28859(6) 0.0421(6) Uani 1 1 d . . . . .
C42 C 0.7493(3) 0.4662(2) 0.51448(7) 0.0273(8) Uani 1 1 d . . . . .
C43 C 0.7923(4) 0.3817(2) 0.50995(8) 0.0319(8) Uani 1 1 d . . . . .
H43A H 0.818099 0.362479 0.489341 0.038 Uiso 1 1 calc R U . . .
C44 C 0.7981(4) 0.3264(2) 0.53403(8) 0.0334(8) Uani 1 1 d . . . . .
H44A H 0.828209 0.269937 0.529947 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7602(4) 0.3518(2) 0.56479(8) 0.0333(8) Uani 1 1 d . . . . .
C46 C 0.7151(4) 0.4346(2) 0.56941(8) 0.0344(8) Uani 1 1 d . . . . .
H46A H 0.688032 0.453101 0.589993 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7082(3) 0.4908(2) 0.54502(7) 0.0300(8) Uani 1 1 d . . . . .
H47A H 0.675404 0.546623 0.548993 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7660(4) 0.2936(2) 0.59108(8) 0.0375(9) Uani 1 1 d . U . . .
C49 C 0.7823(5) 0.3238(3) 0.62250(9) 0.0618(12) Uani 1 1 d . U . . .
H49A H 0.796648 0.383401 0.626996 0.074 Uiso 1 1 calc R U . . .
C50 C 0.7782(6) 0.2697(3) 0.64699(9) 0.0620(12) Uani 1 1 d . U . . .
H50A H 0.791929 0.292934 0.668068 0.074 Uiso 0.436(4) 1 calc R U P A 2
F4 F 0.8162(7) 0.3080(3) 0.67605(10) 0.0881(14) Uani 0.564(4) 1 d . U P A 1
C51 C 0.7549(4) 0.1828(3) 0.64245(8) 0.0435(9) Uani 1 1 d . U . . .
C52 C 0.7455(4) 0.1525(2) 0.61112(9) 0.0443(9) Uani 1 1 d . U . . .
H52A H 0.734818 0.092462 0.606962 0.053 Uiso 0.564(4) 1 calc R U P A 1
F4' F 0.7527(9) 0.0649(4) 0.60246(13) 0.0881(14) Uani 0.436(4) 1 d . U P A 2
C53 C 0.7506(4) 0.2044(2) 0.58572(9) 0.0414(9) Uani 1 1 d . U . . .
H53A H 0.743842 0.180293 0.564631 0.050 Uiso 1 1 calc R U . . .
C54 C 0.7320(4) 0.1253(2) 0.66938(8) 0.0386(9) Uani 1 1 d . U . . .
O7 O 0.7600(3) 0.15343(16) 0.69753(5) 0.0411(6) Uani 1 1 d . . . . .
O8 O 0.6782(3) 0.05333(16) 0.66334(5) 0.0403(6) Uani 1 1 d . . . . .
C55 C 0.7468(3) 0.4796(2) -0.00555(7) 0.0239(7) Uani 1 1 d . . . . .
C56 C 0.7605(3) 0.3939(2) -0.00545(7) 0.0249(7) Uani 1 1 d . . . . .
C57 C 0.7540(3) 0.5375(2) 0.02363(7) 0.0257(7) Uani 1 1 d . . . . .
C58 C 0.6708(3) 0.6067(2) 0.02633(7) 0.0275(8) Uani 1 1 d . . . . .
H58A H 0.612479 0.618362 0.009045 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6708(3) 0.6594(2) 0.05368(7) 0.0283(8) Uani 1 1 d . . . . .
H59A H 0.612308 0.706240 0.054669 0.034 Uiso 1 1 calc R U . . .
C60 C 0.7547(3) 0.6454(2) 0.07988(7) 0.0285(8) Uani 1 1 d . . . . .
C61 C 0.8409(4) 0.5762(2) 0.07663(8) 0.0312(8) Uani 1 1 d . . . . .
H61A H 0.900313 0.564891 0.093735 0.037 Uiso 1 1 calc R U . . .
C62 C 0.8415(3) 0.5243(2) 0.04929(7) 0.0291(8) Uani 1 1 d . . . . .
H62A H 0.902378 0.478851 0.047828 0.035 Uiso 1 1 calc R U . . .
C63 C 0.7519(3) 0.7006(2) 0.10901(8) 0.0313(8) Uani 1 1 d . . . . .
C64 C 0.7027(4) 0.7832(2) 0.10927(9) 0.0381(9) Uani 1 1 d . . . . .
H64A H 0.667827 0.805270 0.090210 0.046 Uiso 1 1 calc R U . . .
C65 C 0.7046(4) 0.8330(2) 0.13727(9) 0.0428(10) Uani 1 1 d . . . . .
H65A H 0.668451 0.888524 0.136862 0.051 Uiso 0.661(4) 1 calc R U P B 1
F5' F 0.6725(9) 0.9174(5) 0.13208(15) 0.0665(11) Uani 0.339(4) 1 d . . P B 2
C66 C 0.7565(4) 0.8062(2) 0.16585(8) 0.0367(9) Uani 1 1 d . . . . .
C67 C 0.8060(4) 0.7244(3) 0.16474(8) 0.0422(10) Uani 1 1 d . . . . .
H67A H 0.843301 0.703602 0.183775 0.051 Uiso 0.339(4) 1 calc R U P B 2
F5 F 0.8617(5) 0.6905(2) 0.19153(8) 0.0665(11) Uani 0.661(4) 1 d . . P B 1
C68 C 0.8048(4) 0.6715(2) 0.13799(8) 0.0402(9) Uani 1 1 d . . . . .
H68A H 0.839217 0.615566 0.138837 0.048 Uiso 1 1 calc R U . . .
C69 C 0.7601(4) 0.8638(3) 0.19537(9) 0.0411(10) Uani 1 1 d . . . . .
O9 O 0.6662(3) 0.91457(17) 0.19859(6) 0.0454(7) Uani 1 1 d . . . . .
O10 O 0.8567(3) 0.85774(19) 0.21436(6) 0.0516(8) Uani 1 1 d . . . . .
C70 C 0.7148(3) 0.5227(2) -0.03577(7) 0.0259(7) Uani 1 1 d . . . . .
C71 C 0.6092(3) 0.4935(2) -0.05540(7) 0.0287(8) Uani 1 1 d . . . . .
H71A H 0.557256 0.445363 -0.049567 0.034 Uiso 1 1 calc R U . . .
C72 C 0.5776(3) 0.5325(2) -0.08304(8) 0.0293(8) Uani 1 1 d . . . . .
H72A H 0.504554 0.510515 -0.095929 0.035 Uiso 1 1 calc R U . . .
C73 C 0.6503(4) 0.6037(2) -0.09269(8) 0.0294(8) Uani 1 1 d . . . . .
C74 C 0.7561(4) 0.6333(2) -0.07281(7) 0.0310(8) Uani 1 1 d . . . . .
H74A H 0.807567 0.681777 -0.078544 0.037 Uiso 1 1 calc R U . . .
C75 C 0.7882(4) 0.5939(2) -0.04496(7) 0.0288(8) Uani 1 1 d . . . . .
H75A H 0.860933 0.615704 -0.031949 0.035 Uiso 1 1 calc R U . . .
C76 C 0.6108(4) 0.6470(2) -0.12175(8) 0.0316(8) Uani 1 1 d . . . . .
C77 C 0.6356(4) 0.7340(2) -0.12556(8) 0.0338(8) Uani 1 1 d . . . . .
H77A H 0.685418 0.766315 -0.109557 0.041 Uiso 1 1 calc R U . . .
C78 C 0.5896(4) 0.7740(2) -0.15195(8) 0.0347(8) Uani 1 1 d . . . . .
H78A H 0.609617 0.833242 -0.153827 0.042 Uiso 0.722(4) 1 calc R U P C 1
F6' F 0.6110(10) 0.8624(5) -0.14906(19) 0.0625(10) Uani 0.278(4) 1 d . . P C 2
C79 C 0.5145(4) 0.7303(2) -0.17603(8) 0.0360(9) Uani 1 1 d . . . . .
C80 C 0.4947(4) 0.6432(2) -0.17289(8) 0.0423(10) Uani 1 1 d . . . . .
H80A H 0.446646 0.610948 -0.189229 0.051 Uiso 0.278(4) 1 calc R U P C 2
F6 F 0.4290(4) 0.59169(19) -0.19567(7) 0.0625(10) Uani 0.722(4) 1 d . . P C 1
C81 C 0.5423(4) 0.6014(2) -0.14683(8) 0.0415(10) Uani 1 1 d . . . . .
H81A H 0.528520 0.541237 -0.145881 0.050 Uiso 1 1 calc R U . . .
C82 C 0.4513(4) 0.7784(2) -0.20286(8) 0.0345(9) Uani 1 1 d . . . . .
O11 O 0.4991(3) 0.85107(15) -0.20737(6) 0.0406(6) Uani 1 1 d . . . . .
O12 O 0.3531(3) 0.74349(16) -0.21741(6) 0.0457(7) Uani 1 1 d . . . . .
C83 C 0.7766(3) 0.34402(19) 0.02384(7) 0.0249(7) Uani 1 1 d . . . . .
C84 C 0.8826(3) 0.2885(2) 0.02668(7) 0.0269(8) Uani 1 1 d . . . . .
H84A H 0.942517 0.282535 0.009639 0.032 Uiso 1 1 calc R U . . .
C85 C 0.9032(4) 0.2424(2) 0.05329(7) 0.0291(8) Uani 1 1 d . . . . .
H85A H 0.978136 0.206720 0.054764 0.035 Uiso 1 1 calc R U . . .
C86 C 0.8133(3) 0.2478(2) 0.07838(7) 0.0266(7) Uani 1 1 d . . . . .
C87 C 0.7050(4) 0.3008(2) 0.07498(8) 0.0314(8) Uani 1 1 d . . . . .
H87A H 0.642317 0.304658 0.091498 0.038 Uiso 1 1 calc R U . . .
C88 C 0.6859(4) 0.3480(2) 0.04827(7) 0.0281(8) Uani 1 1 d . . . . .
H88A H 0.610519 0.383212 0.046619 0.034 Uiso 1 1 calc R U . . .
C89 C 0.8332(4) 0.1996(2) 0.10757(8) 0.0310(8) Uani 1 1 d . . . . .
C90 C 0.9609(4) 0.1886(3) 0.12002(9) 0.0457(10) Uani 1 1 d . . . . .
H90A H 1.036127 0.209932 0.109284 0.055 Uiso 1 1 calc R U . . .
C91 C 0.9783(4) 0.1472(3) 0.14778(9) 0.0457(10) Uani 1 1 d . . . . .
H91A H 1.066494 0.138658 0.155437 0.055 Uiso 0.215(4) 1 calc R U P D 2
F7 F 1.1040(3) 0.1376(3) 0.15822(8) 0.0775(12) Uani 0.785(4) 1 d . . P D 1
C92 C 0.8731(4) 0.1172(2) 0.16510(8) 0.0308(8) Uani 1 1 d . . . . .
C93 C 0.7476(4) 0.1260(2) 0.15168(8) 0.0322(8) Uani 1 1 d . . . . .
H93A H 0.672645 0.103678 0.162262 0.039 Uiso 0.785(4) 1 calc R U P D 1
F7' F 0.6427(11) 0.0815(10) 0.1635(3) 0.0775(12) Uani 0.215(4) 1 d . . P D 2
C94 C 0.7272(4) 0.1659(2) 0.12358(8) 0.0324(8) Uani 1 1 d . . . . .
H94A H 0.639204 0.170285 0.115105 0.039 Uiso 1 1 calc R U . . .
C95 C 0.8922(4) 0.0768(2) 0.19661(8) 0.0320(8) Uani 1 1 d . . . . .
O13 O 0.7990(2) 0.08526(14) 0.21682(5) 0.0313(5) Uani 1 1 d . . . . .
O14 O 0.9944(3) 0.03791(18) 0.20219(6) 0.0462(7) Uani 1 1 d . . . . .
C96 C 0.7625(3) 0.3395(2) -0.03555(7) 0.0264(8) Uani 1 1 d . . . . .
C97 C 0.6829(4) 0.2651(2) -0.03908(8) 0.0329(8) Uani 1 1 d . . . . .
H97A H 0.628868 0.248281 -0.022085 0.039 Uiso 1 1 calc R U . . .
C98 C 0.6820(4) 0.2157(2) -0.06703(8) 0.0343(9) Uani 1 1 d . . . . .
H98A H 0.626438 0.165554 -0.069027 0.041 Uiso 1 1 calc R U . . .
C99 C 0.7607(3) 0.2376(2) -0.09244(8) 0.0302(8) Uani 1 1 d . . . . .
C100 C 0.8394(4) 0.3113(2) -0.08876(8) 0.0409(10) Uani 1 1 d . . . . .
H10B H 0.893524 0.328097 -0.105720 0.049 Uiso 1 1 calc R U . . .
C101 C 0.8405(4) 0.3614(2) -0.06057(8) 0.0373(9) Uani 1 1 d . . . . .
H10C H 0.896079 0.411540 -0.058576 0.045 Uiso 1 1 calc R U . . .
C102 C 0.7601(3) 0.1850(2) -0.12274(8) 0.0307(8) Uani 1 1 d . . . . .
C103 C 0.6616(4) 0.1231(2) -0.13017(8) 0.0340(8) Uani 1 1 d . . . . .
H10D H 0.595602 0.110886 -0.115092 0.041 Uiso 1 1 calc R U . . .
C104 C 0.6588(4) 0.0795(2) -0.15905(8) 0.0316(8) Uani 1 1 d . . . . .
F8 F 0.5626(3) 0.01814(15) -0.16400(5) 0.0571(7) Uani 1 1 d . . . . .
C105 C 0.7494(3) 0.0954(2) -0.18254(7) 0.0290(8) Uani 1 1 d . . . . .
C106 C 0.8520(4) 0.1540(3) -0.17456(9) 0.0460(10) Uani 1 1 d . . . . .
H10E H 0.918332 0.165360 -0.189630 0.055 Uiso 1 1 calc R U . . .
C107 C 0.8591(4) 0.1961(3) -0.14498(9) 0.0516(11) Uani 1 1 d . . . . .
H10F H 0.933119 0.233460 -0.139688 0.062 Uiso 1 1 calc R U . . .
C108 C 0.7363(4) 0.0593(2) -0.21570(7) 0.0278(8) Uani 1 1 d . . . . .
O15 O 0.6325(3) 0.01793(15) -0.22479(5) 0.0355(6) Uani 1 1 d . . . . .
O16 O 0.8276(2) 0.07587(14) -0.23511(5) 0.0303(5) Uani 1 1 d . . . . .
O1W O 0.9849(3) 0.83424(17) 0.27790(7) 0.0498(7) Uani 1 1 d D . . . .
H1A H 1.056(3) 0.8332(17) 0.2879(10) 0.075 Uiso 1 1 d D U . . .
H1B H 0.962(4) 0.7898(11) 0.2680(8) 0.075 Uiso 1 1 d D U . . .
O2W O 0.9961(3) 0.2556(2) 0.22934(8) 0.0638(9) Uani 1 1 d D . . . .
H2A H 1.0735(11) 0.246(3) 0.2350(10) 0.096 Uiso 1 1 d D U . . .
H2B H 0.994(2) 0.294(3) 0.2159(10) 0.096 Uiso 1 1 d D U . . .
O3W O 0.7751(4) 0.3452(2) 0.27799(9) 0.0800(11) Uani 1 1 d D . . . .
H3A H 0.6994(14) 0.365(2) 0.2810(14) 0.120 Uiso 1 1 d D U . . .
H3B H 0.834(2) 0.372(2) 0.2887(13) 0.120 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O9 2.295(3) . ?
Ca1 O15 2.307(3) 2_665 ?
Ca1 O11 2.351(2) 2_675 ?
Ca1 O13 2.369(3) 1_565 ?
Ca1 O5 2.420(2) 1_565 ?
Ca1 O2 2.527(2) . ?
Ca1 O1 2.610(2) . ?
Ca1 C15 2.934(3) . ?
Ca1 F7' 3.006(11) 1_565 ?
Ca1 C41 3.222(4) 1_565 ?
Ca1 Ca3 3.6609(10) . ?
Ca1 Ca4 3.6648(10) 1_565 ?
Ca2 O1 2.312(3) . ?
Ca2 O10 2.331(3) . ?
Ca2 O16 2.378(3) 2_765 ?
Ca2 O14 2.398(3) 1_565 ?
Ca2 O1W 2.401(3) . ?
Ca2 O3 2.436(2) 2_776 ?
Ca2 O4 2.706(2) 2_776 ?
Ca2 O13 2.875(2) 1_565 ?
Ca2 C28 2.923(3) 2_776 ?
Ca2 C95 2.978(4) 1_565 ?
Ca2 Ca3 3.8088(10) 1_655 ?
Ca3 O6 2.266(3) 1_565 ?
Ca3 O3 2.304(2) 2_676 ?
Ca3 O2 2.348(3) . ?
Ca3 O7 2.383(3) 2_666 ?
Ca3 O8 2.399(2) 2_666 ?
Ca3 O15 2.467(2) 2_665 ?
Ca3 O16 2.480(2) 2_665 ?
Ca3 C54 2.723(4) 2_666 ?
Ca3 C108 2.834(3) 2_665 ?
Ca4 O4 2.321(2) 2_766 ?
Ca4 O2W 2.321(3) . ?
Ca4 O3W 2.322(3) . ?
Ca4 O12 2.336(3) 2_665 ?
Ca4 O5 2.366(3) . ?
Ca4 O13 2.458(2) . ?
Ca4 F3 2.649(3) . ?
C1 C2 1.370(5) . ?
C1 C16 1.484(4) . ?
C1 C3 1.493(5) . ?
C2 C42 1.482(5) . ?
C2 C29 1.488(4) . ?
C3 C4 1.379(5) . ?
C3 C8 1.388(5) . ?
C4 C5 1.391(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(5) . ?
C6 C9 1.499(5) . ?
C7 C8 1.384(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9500 . ?
C11 F1 1.348(4) . ?
C11 C12 1.376(5) . ?
C12 C13 1.399(5) . ?
C12 C15 1.502(5) . ?
C13 C14 1.368(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 O1 1.252(4) . ?
C15 O2 1.272(4) . ?
C16 C21 1.389(5) . ?
C16 C17 1.402(5) . ?
C17 C18 1.377(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.398(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.396(5) . ?
C19 C22 1.490(4) . ?
C20 C21 1.389(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.374(5) . ?
C22 C23 1.404(5) . ?
C23 C24 1.374(4) . ?
C23 H23A 0.9500 . ?
C24 F2 1.353(4) . ?
C24 C25 1.385(5) . ?
C25 C26 1.392(5) . ?
C25 C28 1.494(4) . ?
C26 C27 1.377(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 O4 1.246(4) . ?
C28 O3 1.268(4) . ?
C29 C34 1.389(5) . ?
C29 C30 1.401(5) . ?
C30 C31 1.380(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.396(5) . ?
C32 C35 1.481(5) . ?
C33 C34 1.388(5) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(5) . ?
C35 C40 1.392(5) . ?
C36 C37 1.381(5) . ?
C36 H36A 0.9500 . ?
C37 F3 1.331(5) . ?
C37 C38 1.366(5) . ?
C38 C39 1.396(5) . ?
C38 C41 1.514(5) . ?
C39 C40 1.377(5) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 O6 1.248(5) . ?
C41 O5 1.264(5) . ?
C42 C47 1.401(5) . ?
C42 C43 1.407(5) . ?
C43 C44 1.362(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.402(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(5) . ?
C45 C48 1.465(5) . ?
C46 C47 1.383(5) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.390(5) . ?
C48 C53 1.408(5) . ?
C49 C50 1.362(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.378(6) . ?
C50 F4 1.380(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.383(5) . ?
C51 C54 1.496(5) . ?
C52 C53 1.372(5) . ?
C52 F4' 1.406(7) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 O8 1.249(4) . ?
C54 O7 1.269(4) . ?
C55 C56 1.351(4) . ?
C55 C57 1.494(4) . ?
C55 C70 1.497(4) . ?
C56 C83 1.495(4) . ?
C56 C96 1.496(4) . ?
C57 C58 1.386(5) . ?
C57 C62 1.402(5) . ?
C58 C59 1.387(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.401(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.406(5) . ?
C60 C63 1.471(4) . ?
C61 C62 1.380(4) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C64 1.393(5) . ?
C63 C68 1.417(5) . ?
C64 C65 1.385(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.385(5) . ?
C65 F5' 1.392(8) . ?
C65 H65A 0.9500 . ?
C66 C67 1.385(5) . ?
C66 C69 1.502(5) . ?
C67 C68 1.368(5) . ?
C67 F5 1.379(5) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 O10 1.251(5) . ?
C69 O9 1.254(5) . ?
C70 C71 1.385(5) . ?
C70 C75 1.395(5) . ?
C71 C72 1.371(5) . ?
C71 H71A 0.9500 . ?
C72 C73 1.398(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.394(5) . ?
C73 C76 1.474(5) . ?
C74 C75 1.382(5) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C76 C77 1.394(5) . ?
C76 C81 1.404(5) . ?
C77 C78 1.375(5) . ?
C77 H77A 0.9500 . ?
C78 F6' 1.394(9) . ?
C78 C79 1.394(5) . ?
C78 H78A 0.9500 . ?
C79 C80 1.384(5) . ?
C79 C82 1.519(5) . ?
C80 F6 1.371(5) . ?
C80 C81 1.383(5) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 O11 1.247(4) . ?
C82 O12 1.249(4) . ?
C83 C88 1.391(5) . ?
C83 C84 1.396(5) . ?
C84 C85 1.374(5) . ?
C84 H84A 0.9500 . ?
C85 C86 1.407(5) . ?
C85 H85A 0.9500 . ?
C86 C87 1.391(5) . ?
C86 C89 1.482(5) . ?
C87 C88 1.384(5) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 C94 1.380(5) . ?
C89 C90 1.391(5) . ?
C90 C91 1.371(5) . ?
C90 H90A 0.9500 . ?
C91 F7 1.341(5) . ?
C91 C92 1.382(5) . ?
C91 H91A 0.9500 . ?
C92 C93 1.382(5) . ?
C92 C95 1.504(5) . ?
C93 F7' 1.363(12) . ?
C93 C94 1.375(5) . ?
C93 H93A 0.9500 . ?
C94 H94A 0.9500 . ?
C95 O14 1.229(4) . ?
C95 O13 1.286(4) . ?
C96 C101 1.378(5) . ?
C96 C97 1.397(5) . ?
C97 C98 1.379(4) . ?
C97 H97A 0.9500 . ?
C98 C99 1.396(5) . ?
C98 H98A 0.9500 . ?
C99 C100 1.382(5) . ?
C99 C102 1.488(4) . ?
C100 C101 1.393(5) . ?
C100 H10B 0.9500 . ?
C101 H10C 0.9500 . ?
C102 C103 1.388(5) . ?
C102 C107 1.395(5) . ?
C103 C104 1.368(5) . ?
C103 H10D 0.9500 . ?
C104 F8 1.351(4) . ?
C104 C105 1.386(5) . ?
C105 C106 1.387(5) . ?
C105 C108 1.484(4) . ?
C106 C107 1.383(5) . ?
C106 H10E 0.9500 . ?
C107 H10F 0.9500 . ?
C108 O15 1.256(4) . ?
C108 O16 1.272(4) . ?
O1W H1A 0.819(10) . ?
O1W H1B 0.822(10) . ?
O2W H2A 0.827(10) . ?
O2W H2B 0.838(10) . ?
O3W H3A 0.836(10) . ?
O3W H3B 0.828(10) . ?

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
O9 Ca1 O15 95.16(9) . 2_665 ?
O9 Ca1 O11 122.17(9) . 2_675 ?
O15 Ca1 O11 81.15(9) 2_665 2_675 ?
O9 Ca1 O13 80.52(9) . 1_565 ?
O15 Ca1 O13 160.78(8) 2_665 1_565 ?
O11 Ca1 O13 85.35(9) 2_675 1_565 ?
O9 Ca1 O5 151.40(10) . 1_565 ?
O15 Ca1 O5 109.77(9) 2_665 1_565 ?
O11 Ca1 O5 76.81(8) 2_675 1_565 ?
O13 Ca1 O5 80.08(9) 1_565 1_565 ?
O9 Ca1 O2 94.73(9) . . ?
O15 Ca1 O2 70.89(8) 2_665 . ?
O11 Ca1 O2 135.57(9) 2_675 . ?
O13 Ca1 O2 127.93(8) 1_565 . ?
O5 Ca1 O2 81.00(8) 1_565 . ?
O9 Ca1 O1 82.91(9) . . ?
O15 Ca1 O1 121.05(8) 2_665 . ?
O11 Ca1 O1 146.74(8) 2_675 . ?
O13 Ca1 O1 77.25(8) 1_565 . ?
O5 Ca1 O1 72.44(8) 1_565 . ?
O2 Ca1 O1 50.81(8) . . ?
O9 Ca1 C15 89.27(9) . . ?
O15 Ca1 C15 96.24(10) 2_665 . ?
O11 Ca1 C15 148.55(9) 2_675 . ?
O13 Ca1 C15 102.39(10) 1_565 . ?
O5 Ca1 C15 74.67(8) 1_565 . ?
O2 Ca1 C15 25.57(9) . . ?
O1 Ca1 C15 25.25(9) . . ?
O9 Ca1 F7' 69.2(3) . 1_565 ?
O15 Ca1 F7' 101.8(2) 2_665 1_565 ?
O11 Ca1 F7' 55.7(3) 2_675 1_565 ?
O13 Ca1 F7' 59.1(2) 1_565 1_565 ?
O5 Ca1 F7' 116.8(3) 1_565 1_565 ?
O2 Ca1 F7' 162.1(3) . 1_565 ?
O1 Ca1 F7' 130.7(2) . 1_565 ?
C15 Ca1 F7' 152.9(3) . 1_565 ?
O9 Ca1 C41 160.77(10) . 1_565 ?
O15 Ca1 C41 90.07(10) 2_665 1_565 ?
O11 Ca1 C41 76.90(9) 2_675 1_565 ?
O13 Ca1 C41 100.15(10) 1_565 1_565 ?
O5 Ca1 C41 20.14(10) 1_565 1_565 ?
O2 Ca1 C41 69.52(9) . 1_565 ?
O1 Ca1 C41 78.56(8) . 1_565 ?
C15 Ca1 C41 71.75(9) . 1_565 ?
O9 Ca1 Ca3 117.17(7) . . ?
O15 Ca1 Ca3 41.57(5) 2_665 . ?
O11 Ca1 Ca3 97.57(7) 2_675 . ?
O13 Ca1 Ca3 155.36(6) 1_565 . ?
O5 Ca1 Ca3 76.84(7) 1_565 . ?
O2 Ca1 Ca3 39.50(6) . . ?
O1 Ca1 Ca3 87.62(6) . . ?
C15 Ca1 Ca3 63.21(8) . . ?
F7' Ca1 Ca3 141.1(2) 1_565 . ?
C41 Ca1 Ca3 57.31(8) 1_565 . ?
O9 Ca1 Ca4 121.22(8) . 1_565 ?
O15 Ca1 Ca4 142.30(7) 2_665 1_565 ?
O11 Ca1 Ca4 71.59(6) 2_675 1_565 ?
O13 Ca1 Ca4 41.51(5) 1_565 1_565 ?
O5 Ca1 Ca4 39.49(7) 1_565 1_565 ?
O2 Ca1 Ca4 111.89(6) . 1_565 ?
O1 Ca1 Ca4 76.66(6) . 1_565 ?
C15 Ca1 Ca4 93.96(7) . 1_565 ?
C41 Ca1 Ca4 59.12(8) 1_565 1_565 ?
Ca3 Ca1 Ca4 116.30(2) . 1_565 ?
O1 Ca2 O10 85.31(9) . . ?
O1 Ca2 O16 163.23(9) . 2_765 ?
O10 Ca2 O16 92.19(9) . 2_765 ?
O1 Ca2 O14 120.67(9) . 1_565 ?
O10 Ca2 O14 84.32(10) . 1_565 ?
O16 Ca2 O14 75.43(9) 2_765 1_565 ?
O1 Ca2 O1W 85.41(10) . . ?
O10 Ca2 O1W 78.13(10) . . ?
O16 Ca2 O1W 77.85(10) 2_765 . ?
O14 Ca2 O1W 147.26(10) 1_565 . ?
O1 Ca2 O3 102.73(8) . 2_776 ?
O10 Ca2 O3 158.89(10) . 2_776 ?
O16 Ca2 O3 74.43(8) 2_765 2_776 ?
O14 Ca2 O3 107.28(9) 1_565 2_776 ?
O1W Ca2 O3 83.05(9) . 2_776 ?
O1 Ca2 O4 78.50(8) . 2_776 ?
O10 Ca2 O4 150.81(10) . 2_776 ?
O16 Ca2 O4 110.02(8) 2_765 2_776 ?
O14 Ca2 O4 83.33(8) 1_565 2_776 ?
O1W Ca2 O4 123.92(9) . 2_776 ?
O3 Ca2 O4 50.10(7) 2_776 2_776 ?
O1 Ca2 O13 72.86(8) . 1_565 ?
O10 Ca2 O13 87.35(9) . 1_565 ?
O16 Ca2 O13 123.67(8) 2_765 1_565 ?
O14 Ca2 O13 48.45(8) 1_565 1_565 ?
O1W Ca2 O13 154.81(9) . 1_565 ?
O3 Ca2 O13 113.61(7) 2_776 1_565 ?
O4 Ca2 O13 64.79(6) 2_776 1_565 ?
O1 Ca2 C28 87.65(9) . 2_776 ?
O10 Ca2 C28 172.92(10) . 2_776 ?
O16 Ca2 C28 94.76(9) 2_765 2_776 ?
O14 Ca2 C28 98.69(10) 1_565 2_776 ?
O1W Ca2 C28 102.06(10) . 2_776 ?
O3 Ca2 C28 25.33(9) 2_776 2_776 ?
O4 Ca2 C28 25.21(8) 2_776 2_776 ?
O13 Ca2 C28 89.88(8) 1_565 2_776 ?
O1 Ca2 C95 97.34(10) . 1_565 ?
O10 Ca2 C95 82.91(10) . 1_565 ?
O16 Ca2 C95 98.81(10) 2_765 1_565 ?
O14 Ca2 C95 23.38(9) 1_565 1_565 ?
O1W Ca2 C95 160.56(9) . 1_565 ?
O3 Ca2 C95 114.79(9) 2_776 1_565 ?
O4 Ca2 C95 75.35(8) 2_776 1_565 ?
O13 Ca2 C95 25.30(8) 1_565 1_565 ?
C28 Ca2 C95 97.29(9) 2_776 1_565 ?
O1 Ca2 Ca3 134.37(6) . 1_655 ?
O10 Ca2 Ca3 128.09(8) . 1_655 ?
O16 Ca2 Ca3 39.34(5) 2_765 1_655 ?
O14 Ca2 Ca3 95.61(7) 1_565 1_655 ?
O1W Ca2 Ca3 74.71(7) . 1_655 ?
O3 Ca2 Ca3 35.36(6) 2_776 1_655 ?
O4 Ca2 Ca3 79.48(5) 2_776 1_655 ?
O13 Ca2 Ca3 129.87(5) 1_565 1_655 ?
C28 Ca2 Ca3 58.21(7) 2_776 1_655 ?
C95 Ca2 Ca3 114.88(8) 1_565 1_655 ?
O1 Ca2 Ca1 40.24(6) . . ?
O10 Ca2 Ca1 71.47(8) . . ?
O16 Ca2 Ca1 152.88(6) 2_765 . ?
O14 Ca2 Ca1 81.38(7) 1_565 . ?
O1W Ca2 Ca1 117.83(8) . . ?
O3 Ca2 Ca1 126.80(6) 2_776 . ?
O4 Ca2 Ca1 80.57(5) 2_776 . ?
O13 Ca2 Ca1 37.13(5) 1_565 . ?
C28 Ca2 Ca1 102.54(7) 2_776 . ?
C95 Ca2 Ca1 58.69(8) 1_565 . ?
Ca3 Ca2 Ca1 160.04(2) 1_655 . ?
O6 Ca3 O3 94.31(10) 1_565 2_676 ?
O6 Ca3 O2 83.22(9) 1_565 . ?
O3 Ca3 O2 175.12(8) 2_676 . ?
O6 Ca3 O7 150.01(9) 1_565 2_666 ?
O3 Ca3 O7 86.52(9) 2_676 2_666 ?
O2 Ca3 O7 93.51(9) . 2_666 ?
O6 Ca3 O8 95.06(9) 1_565 2_666 ?
O3 Ca3 O8 85.80(9) 2_676 2_666 ?
O2 Ca3 O8 90.21(9) . 2_666 ?
O7 Ca3 O8 55.04(8) 2_666 2_666 ?
O6 Ca3 O15 88.14(9) 1_565 2_665 ?
O3 Ca3 O15 112.89(8) 2_676 2_665 ?
O2 Ca3 O15 71.32(8) . 2_665 ?
O7 Ca3 O15 119.13(8) 2_666 2_665 ?
O8 Ca3 O15 160.79(9) 2_666 2_665 ?
O6 Ca3 O16 127.00(9) 1_565 2_665 ?
O3 Ca3 O16 74.89(8) 2_676 2_665 ?
O2 Ca3 O16 109.96(8) . 2_665 ?
O7 Ca3 O16 82.19(8) 2_666 2_665 ?
O8 Ca3 O16 134.16(9) 2_666 2_665 ?
O15 Ca3 O16 52.76(8) 2_665 2_665 ?
O6 Ca3 C54 122.37(10) 1_565 2_666 ?
O3 Ca3 C54 84.65(10) 2_676 2_666 ?
O2 Ca3 C54 93.10(10) . 2_666 ?
O7 Ca3 C54 27.77(10) 2_666 2_666 ?
O8 Ca3 C54 27.30(10) 2_666 2_666 ?
O15 Ca3 C54 144.54(10) 2_665 2_666 ?
O16 Ca3 C54 108.33(10) 2_665 2_666 ?
O6 Ca3 C108 109.69(10) 1_565 2_665 ?
O3 Ca3 C108 95.60(9) 2_676 2_665 ?
O2 Ca3 C108 89.20(9) . 2_665 ?
O7 Ca3 C108 100.03(9) 2_666 2_665 ?
O8 Ca3 C108 154.98(10) 2_666 2_665 ?
O15 Ca3 C108 26.26(9) 2_665 2_665 ?
O16 Ca3 C108 26.64(9) 2_665 2_665 ?
C54 Ca3 C108 127.81(11) 2_666 2_665 ?
O6 Ca3 Ca1 63.79(7) 1_565 . ?
O3 Ca3 Ca1 138.94(6) 2_676 . ?
O2 Ca3 Ca1 43.20(6) . . ?
O7 Ca3 Ca1 130.16(7) 2_666 . ?
O8 Ca3 Ca1 127.99(7) 2_666 . ?
O15 Ca3 Ca1 38.35(6) 2_665 . ?
O16 Ca3 Ca1 90.75(6) 2_665 . ?
C54 Ca3 Ca1 136.30(9) 2_666 . ?
C108 Ca3 Ca1 64.12(8) 2_665 . ?
O6 Ca3 Ca2 118.35(7) 1_565 1_455 ?
O3 Ca3 Ca2 37.73(5) 2_676 1_455 ?
O2 Ca3 Ca2 147.03(6) . 1_455 ?
O7 Ca3 Ca2 79.40(7) 2_666 1_455 ?
O8 Ca3 Ca2 110.67(7) 2_666 1_455 ?
O15 Ca3 Ca2 84.04(6) 2_665 1_455 ?
O16 Ca3 Ca2 37.44(6) 2_665 1_455 ?
C54 Ca3 Ca2 94.78(9) 2_666 1_455 ?
C108 Ca3 Ca2 60.99(8) 2_665 1_455 ?
Ca1 Ca3 Ca2 121.26(2) . 1_455 ?
O4 Ca4 O2W 80.45(10) 2_766 . ?
O4 Ca4 O3W 118.38(11) 2_766 . ?
O2W Ca4 O3W 92.28(14) . . ?
O4 Ca4 O12 158.53(9) 2_766 2_665 ?
O2W Ca4 O12 98.62(11) . 2_665 ?
O3W Ca4 O12 83.06(11) . 2_665 ?
O4 Ca4 O5 94.15(9) 2_766 . ?
O2W Ca4 O5 166.31(11) . . ?
O3W Ca4 O5 101.33(13) . . ?
O12 Ca4 O5 81.79(9) 2_665 . ?
O4 Ca4 O13 77.51(8) 2_766 . ?
O2W Ca4 O13 87.16(11) . . ?
O3W Ca4 O13 163.80(11) . . ?
O12 Ca4 O13 81.02(9) 2_665 . ?
O5 Ca4 O13 79.37(8) . . ?
O4 Ca4 F3 65.84(8) 2_766 . ?
O2W Ca4 F3 125.74(10) . . ?
O3W Ca4 F3 70.61(13) . . ?
O12 Ca4 F3 127.88(10) 2_665 . ?
O5 Ca4 F3 61.57(8) . . ?
O13 Ca4 F3 122.31(8) . . ?
O4 Ca4 Ca1 90.97(6) 2_766 1_545 ?
O2W Ca4 Ca1 126.43(9) . 1_545 ?
O3W Ca4 Ca1 135.98(11) . 1_545 ?
O12 Ca4 Ca1 72.19(7) 2_665 1_545 ?
O5 Ca4 Ca1 40.57(5) . 1_545 ?
O13 Ca4 Ca1 39.71(6) . 1_545 ?
F3 Ca4 Ca1 96.54(6) . 1_545 ?
O4 Ca4 Ca2 36.47(6) 2_766 1_545 ?
O2W Ca4 Ca2 87.76(9) . 1_545 ?
O3W Ca4 Ca2 154.37(9) . 1_545 ?
O12 Ca4 Ca2 122.29(7) 2_665 1_545 ?
O5 Ca4 Ca2 80.60(6) . 1_545 ?
O13 Ca4 Ca2 41.82(5) . 1_545 ?
F3 Ca4 Ca2 88.65(6) . 1_545 ?
Ca1 Ca4 Ca2 59.126(18) 1_545 1_545 ?
C2 C1 C16 122.6(3) . . ?
C2 C1 C3 121.1(3) . . ?
C16 C1 C3 116.2(3) . . ?
C1 C2 C42 124.6(3) . . ?
C1 C2 C29 121.7(3) . . ?
C42 C2 C29 113.7(3) . . ?
C4 C3 C8 117.5(3) . . ?
C4 C3 C1 119.7(3) . . ?
C8 C3 C1 122.7(3) . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 117.7(3) . . ?
C5 C6 C9 121.7(3) . . ?
C7 C6 C9 120.6(3) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C3 121.2(3) . . ?
C7 C8 H8A 119.4 . . ?
C3 C8 H8A 119.4 . . ?
C10 C9 C14 116.9(3) . . ?
C10 C9 C6 121.7(3) . . ?
C14 C9 C6 121.5(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
F1 C11 C12 120.1(3) . . ?
F1 C11 C10 116.6(3) . . ?
C12 C11 C10 123.3(3) . . ?
C11 C12 C13 115.6(3) . . ?
C11 C12 C15 124.6(3) . . ?
C13 C12 C15 119.8(3) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C13 C14 C9 121.5(3) . . ?
C13 C14 H14A 119.3 . . ?
C9 C14 H14A 119.3 . . ?
O1 C15 O2 121.7(3) . . ?
O1 C15 C12 120.5(3) . . ?
O2 C15 C12 117.8(3) . . ?
O1 C15 Ca1 62.75(17) . . ?
O2 C15 Ca1 59.02(17) . . ?
C12 C15 Ca1 175.8(2) . . ?
C15 O1 Ca2 153.1(2) . . ?
C15 O1 Ca1 92.0(2) . . ?
Ca2 O1 Ca1 104.85(9) . . ?
C15 O2 Ca3 150.6(2) . . ?
C15 O2 Ca1 95.4(2) . . ?
Ca3 O2 Ca1 97.30(8) . . ?
C21 C16 C17 117.7(3) . . ?
C21 C16 C1 119.3(3) . . ?
C17 C16 C1 122.9(3) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C22 119.4(3) . . ?
C18 C19 C22 122.1(3) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C16 121.4(3) . . ?
C20 C21 H21A 119.3 . . ?
C16 C21 H21A 119.3 . . ?
C27 C22 C23 118.0(3) . . ?
C27 C22 C19 121.2(3) . . ?
C23 C22 C19 120.8(3) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
F2 C24 C23 117.6(3) . . ?
F2 C24 C25 118.7(3) . . ?
C23 C24 C25 123.7(3) . . ?
C24 C25 C26 115.9(3) . . ?
C24 C25 C28 124.7(3) . . ?
C26 C25 C28 119.3(3) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C22 C27 C26 121.7(3) . . ?
C22 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
O4 C28 O3 121.2(3) . . ?
O4 C28 C25 121.4(3) . . ?
O3 C28 C25 117.2(3) . . ?
O4 C28 Ca2 67.58(17) . 2_776 ?
O3 C28 Ca2 55.31(16) . 2_776 ?
C25 C28 Ca2 161.1(2) . 2_776 ?
C28 O3 Ca3 139.0(2) . 2_676 ?
C28 O3 Ca2 99.4(2) . 2_776 ?
Ca3 O3 Ca2 106.92(8) 2_676 2_776 ?
C28 O4 Ca4 159.6(2) . 2_766 ?
C28 O4 Ca2 87.21(19) . 2_776 ?
Ca4 O4 Ca2 112.88(9) 2_766 2_776 ?
C34 C29 C30 117.9(3) . . ?
C34 C29 C2 123.0(3) . . ?
C30 C29 C2 119.0(3) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 C35 120.9(3) . . ?
C33 C32 C35 120.7(3) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C33 C34 C29 120.7(3) . . ?
C33 C34 H34A 119.6 . . ?
C29 C34 H34A 119.6 . . ?
C36 C35 C40 118.3(3) . . ?
C36 C35 C32 118.5(3) . . ?
C40 C35 C32 123.0(3) . . ?
C35 C36 C37 119.0(4) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
F3 C37 C38 119.8(3) . . ?
F3 C37 C36 115.9(4) . . ?
C38 C37 C36 124.3(4) . . ?
C37 F3 Ca4 120.0(2) . . ?
C37 C38 C39 115.9(3) . . ?
C37 C38 C41 122.4(4) . . ?
C39 C38 C41 121.6(3) . . ?
C40 C39 C38 121.2(4) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C39 C40 C35 121.1(4) . . ?
C39 C40 H40A 119.5 . . ?
C35 C40 H40A 119.5 . . ?
O6 C41 O5 125.9(3) . . ?
O6 C41 C38 116.5(4) . . ?
O5 C41 C38 117.6(4) . . ?
O6 C41 Ca1 84.8(2) . 1_545 ?
O5 C41 Ca1 41.25(16) . 1_545 ?
C38 C41 Ca1 158.2(3) . 1_545 ?
C41 O5 Ca4 138.8(2) . . ?
C41 O5 Ca1 118.6(2) . 1_545 ?
Ca4 O5 Ca1 99.94(9) . 1_545 ?
C41 O6 Ca3 140.3(2) . 1_545 ?
C47 C42 C43 116.8(3) . . ?
C47 C42 C2 123.5(3) . . ?
C43 C42 C2 119.6(3) . . ?
C44 C43 C42 122.4(3) . . ?
C44 C43 H43A 118.8 . . ?
C42 C43 H43A 118.8 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 117.4(3) . . ?
C46 C45 C48 120.9(3) . . ?
C44 C45 C48 121.7(3) . . ?
C47 C46 C45 122.1(3) . . ?
C47 C46 H46A 118.9 . . ?
C45 C46 H46A 118.9 . . ?
C46 C47 C42 120.5(3) . . ?
C46 C47 H47A 119.8 . . ?
C42 C47 H47A 119.8 . . ?
C49 C48 C53 116.9(3) . . ?
C49 C48 C45 121.7(3) . . ?
C53 C48 C45 121.4(3) . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C49 C50 C51 122.7(4) . . ?
C49 C50 F4 113.8(4) . . ?
C51 C50 F4 123.0(4) . . ?
C49 C50 H50A 118.6 . . ?
C51 C50 H50A 118.6 . . ?
C50 C51 C52 115.6(4) . . ?
C50 C51 C54 122.6(3) . . ?
C52 C51 C54 121.6(4) . . ?
C53 C52 C51 123.5(4) . . ?
C53 C52 F4' 113.4(4) . . ?
C51 C52 F4' 122.2(4) . . ?
C53 C52 H52A 118.3 . . ?
C51 C52 H52A 118.3 . . ?
C52 C53 C48 119.7(3) . . ?
C52 C53 H53A 120.2 . . ?
C48 C53 H53A 120.2 . . ?
O8 C54 O7 122.7(3) . . ?
O8 C54 C51 118.4(3) . . ?
O7 C54 C51 118.8(3) . . ?
O8 C54 Ca3 61.75(18) . 2_666 ?
O7 C54 Ca3 61.03(19) . 2_666 ?
C51 C54 Ca3 179.6(3) . 2_666 ?
C54 O7 Ca3 91.2(2) . 2_666 ?
C54 O8 Ca3 90.9(2) . 2_666 ?
C56 C55 C57 124.1(3) . . ?
C56 C55 C70 120.8(3) . . ?
C57 C55 C70 115.0(3) . . ?
C55 C56 C83 124.7(3) . . ?
C55 C56 C96 122.0(3) . . ?
C83 C56 C96 113.4(3) . . ?
C58 C57 C62 117.4(3) . . ?
C58 C57 C55 120.1(3) . . ?
C62 C57 C55 122.5(3) . . ?
C57 C58 C59 121.5(3) . . ?
C57 C58 H58A 119.2 . . ?
C59 C58 H58A 119.2 . . ?
C58 C59 C60 121.7(3) . . ?
C58 C59 H59A 119.2 . . ?
C60 C59 H59A 119.2 . . ?
C59 C60 C61 116.3(3) . . ?
C59 C60 C63 121.2(3) . . ?
C61 C60 C63 122.4(3) . . ?
C62 C61 C60 121.9(3) . . ?
C62 C61 H61A 119.1 . . ?
C60 C61 H61A 119.1 . . ?
C61 C62 C57 121.2(3) . . ?
C61 C62 H62A 119.4 . . ?
C57 C62 H62A 119.4 . . ?
C64 C63 C68 117.6(3) . . ?
C64 C63 C60 122.5(3) . . ?
C68 C63 C60 119.9(3) . . ?
C65 C64 C63 120.0(4) . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 123.5(4) . . ?
C64 C65 F5' 111.9(4) . . ?
C66 C65 F5' 123.5(4) . . ?
C64 C65 H65A 118.3 . . ?
C66 C65 H65A 118.3 . . ?
C67 C66 C65 115.1(3) . . ?
C67 C66 C69 123.5(4) . . ?
C65 C66 C69 121.5(4) . . ?
C68 C67 F5 115.0(4) . . ?
C68 C67 C66 124.2(4) . . ?
F5 C67 C66 120.7(3) . . ?
C68 C67 H67A 117.9 . . ?
C66 C67 H67A 117.9 . . ?
C67 C68 C63 119.6(4) . . ?
C67 C68 H68A 120.2 . . ?
C63 C68 H68A 120.2 . . ?
O10 C69 O9 125.7(3) . . ?
O10 C69 C66 117.5(4) . . ?
O9 C69 C66 116.8(3) . . ?
C69 O9 Ca1 144.2(2) . . ?
C69 O10 Ca2 128.8(3) . . ?
C71 C70 C75 117.6(3) . . ?
C71 C70 C55 120.7(3) . . ?
C75 C70 C55 121.7(3) . . ?
C72 C71 C70 121.7(3) . . ?
C72 C71 H71A 119.2 . . ?
C70 C71 H71A 119.2 . . ?
C71 C72 C73 121.5(3) . . ?
C71 C72 H72A 119.2 . . ?
C73 C72 H72A 119.2 . . ?
C74 C73 C72 116.7(3) . . ?
C74 C73 C76 122.6(3) . . ?
C72 C73 C76 120.6(3) . . ?
C75 C74 C73 121.8(3) . . ?
C75 C74 H74A 119.1 . . ?
C73 C74 H74A 119.1 . . ?
C74 C75 C70 120.7(3) . . ?
C74 C75 H75A 119.6 . . ?
C70 C75 H75A 119.6 . . ?
C77 C76 C81 116.8(3) . . ?
C77 C76 C73 122.7(3) . . ?
C81 C76 C73 120.5(3) . . ?
C78 C77 C76 121.5(3) . . ?
C78 C77 H77A 119.2 . . ?
C76 C77 H77A 119.2 . . ?
C77 C78 F6' 111.9(4) . . ?
C77 C78 C79 122.0(3) . . ?
F6' C78 C79 125.6(4) . . ?
C77 C78 H78A 119.0 . . ?
C79 C78 H78A 119.0 . . ?
C80 C79 C78 116.5(3) . . ?
C80 C79 C82 122.8(3) . . ?
C78 C79 C82 120.6(3) . . ?
F6 C80 C81 115.1(3) . . ?
F6 C80 C79 122.5(3) . . ?
C81 C80 C79 122.4(3) . . ?
C81 C80 H80A 118.8 . . ?
C79 C80 H80A 118.8 . . ?
C80 C81 C76 120.7(3) . . ?
C80 C81 H81A 119.7 . . ?
C76 C81 H81A 119.7 . . ?
O11 C82 O12 126.0(3) . . ?
O11 C82 C79 116.5(3) . . ?
O12 C82 C79 117.4(3) . . ?
C82 O11 Ca1 133.2(2) . 2_675 ?
C82 O12 Ca4 134.2(2) . 2_665 ?
C88 C83 C84 117.9(3) . . ?
C88 C83 C56 122.2(3) . . ?
C84 C83 C56 119.9(3) . . ?
C85 C84 C83 122.2(3) . . ?
C85 C84 H84A 118.9 . . ?
C83 C84 H84A 118.9 . . ?
C84 C85 C86 120.0(3) . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C87 C86 C85 117.7(3) . . ?
C87 C86 C89 120.9(3) . . ?
C85 C86 C89 121.4(3) . . ?
C88 C87 C86 122.0(3) . . ?
C88 C87 H87A 119.0 . . ?
C86 C87 H87A 119.0 . . ?
C87 C88 C83 120.2(3) . . ?
C87 C88 H88A 119.9 . . ?
C83 C88 H88A 119.9 . . ?
C94 C89 C90 117.9(3) . . ?
C94 C89 C86 121.7(3) . . ?
C90 C89 C86 120.4(3) . . ?
C91 C90 C89 120.0(4) . . ?
C91 C90 H90A 120.0 . . ?
C89 C90 H90A 120.0 . . ?
F7 C91 C90 117.0(4) . . ?
F7 C91 C92 120.1(3) . . ?
C90 C91 C92 122.9(4) . . ?
C90 C91 H91A 118.6 . . ?
C92 C91 H91A 118.6 . . ?
C91 C92 C93 116.0(3) . . ?
C91 C92 C95 122.8(3) . . ?
C93 C92 C95 121.3(3) . . ?
F7' C93 C94 117.6(5) . . ?
F7' C93 C92 119.0(5) . . ?
C94 C93 C92 122.4(3) . . ?
C94 C93 H93A 118.8 . . ?
C92 C93 H93A 118.8 . . ?
C93 F7' Ca1 131.3(7) . 1_545 ?
C93 C94 C89 120.6(3) . . ?
C93 C94 H94A 119.7 . . ?
C89 C94 H94A 119.7 . . ?
O14 C95 O13 122.7(3) . . ?
O14 C95 C92 119.8(3) . . ?
O13 C95 C92 117.5(3) . . ?
O14 C95 Ca2 50.76(18) . 1_545 ?
O13 C95 Ca2 72.88(18) . 1_545 ?
C92 C95 Ca2 166.3(2) . 1_545 ?
C95 O13 Ca1 141.5(2) . 1_545 ?
C95 O13 Ca4 119.3(2) . . ?
Ca1 O13 Ca4 98.78(9) 1_545 . ?
C95 O13 Ca2 81.8(2) . 1_545 ?
Ca1 O13 Ca2 95.75(8) 1_545 1_545 ?
Ca4 O13 Ca2 103.43(7) . 1_545 ?
C95 O14 Ca2 105.9(2) . 1_545 ?
C101 C96 C97 118.1(3) . . ?
C101 C96 C56 121.7(3) . . ?
C97 C96 C56 120.2(3) . . ?
C98 C97 C96 120.5(3) . . ?
C98 C97 H97A 119.7 . . ?
C96 C97 H97A 119.7 . . ?
C97 C98 C99 121.5(3) . . ?
C97 C98 H98A 119.2 . . ?
C99 C98 H98A 119.2 . . ?
C100 C99 C98 117.6(3) . . ?
C100 C99 C102 120.5(3) . . ?
C98 C99 C102 121.9(3) . . ?
C99 C100 C101 121.1(3) . . ?
C99 C100 H10B 119.5 . . ?
C101 C100 H10B 119.5 . . ?
C96 C101 C100 121.1(3) . . ?
C96 C101 H10C 119.4 . . ?
C100 C101 H10C 119.4 . . ?
C103 C102 C107 117.1(3) . . ?
C103 C102 C99 121.8(3) . . ?
C107 C102 C99 121.1(3) . . ?
C104 C103 C102 120.4(3) . . ?
C104 C103 H10D 119.8 . . ?
C102 C103 H10D 119.8 . . ?
F8 C104 C103 116.8(3) . . ?
F8 C104 C105 120.2(3) . . ?
C103 C104 C105 123.0(3) . . ?
C104 C105 C106 116.5(3) . . ?
C104 C105 C108 124.1(3) . . ?
C106 C105 C108 119.2(3) . . ?
C107 C106 C105 121.0(4) . . ?
C107 C106 H10E 119.5 . . ?
C105 C106 H10E 119.5 . . ?
C106 C107 C102 121.5(4) . . ?
C106 C107 H10F 119.3 . . ?
C102 C107 H10F 119.3 . . ?
O15 C108 O16 120.8(3) . . ?
O15 C108 C105 120.1(3) . . ?
O16 C108 C105 118.9(3) . . ?
O15 C108 Ca3 60.36(16) . 2_665 ?
O16 C108 Ca3 60.97(15) . 2_665 ?
C105 C108 Ca3 168.8(2) . 2_665 ?
C108 O15 Ca1 160.8(2) . 2_665 ?
C108 O15 Ca3 93.4(2) . 2_665 ?
Ca1 O15 Ca3 100.07(8) 2_665 2_665 ?
C108 O16 Ca2 142.4(2) . 2_765 ?
C108 O16 Ca3 92.38(18) . 2_665 ?
Ca2 O16 Ca3 103.22(8) 2_765 2_665 ?
Ca2 O1W H1A 114(2) . . ?
Ca2 O1W H1B 115(2) . . ?
H1A O1W H1B 116(2) . . ?
Ca4 O2W H2A 125.9(15) . . ?
Ca4 O2W H2B 121.5(14) . . ?
H2A O2W H2B 111.3(16) . . ?
Ca4 O3W H3A 121.9(15) . . ?
Ca4 O3W H3B 123.7(16) . . ?
H3A O3W H3B 112.2(16) . . ?

_refine_diff_density_max         0.927
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.063



