#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:09:32 +0300 (Fri, 06 May 2016) $
#$Revision: 182676 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/89/7038917.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7038917
loop_
_publ_author_name
'Levason, William'
'Pugh, David'
'Purkis, Jamie M.'
'Reid, Gillian'
_publ_section_title
;
 Complexes of Group 2 dications with soft thioether- and
 selenoether-containing macrocycles.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7900
_journal_page_last               7911
_journal_paper_doi               10.1039/c6dt00808a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C32 H12 B F24), C16 H30 Ca N2 O6'
_chemical_formula_sum            'C80 H54 B2 Ca F48 N2 O6'
_chemical_formula_weight         2112.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-23 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.207(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.707(3)
_cell_length_b                   18.139(3)
_cell_length_c                   25.768(4)
_cell_measurement_reflns_used    16171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.2
_cell_volume                     8675(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus and Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29936
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.141
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         9892
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1080P)²+16.1941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5771
_reflns_number_total             9892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00808a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7038913--7038924.cif.'
_cod_original_cell_volume        8675(3)
_cod_database_code               7038917
_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.
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-4
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.75393(16) 0.44903(18) 0.03856(13) 0.0301(7) Uani 1 1 d . . . . .
C2 C 0.75515(17) 0.4622(2) -0.01459(14) 0.0393(9) Uani 1 1 d . . . . .
H2 H 0.7811 0.5035 -0.0249 0.047 Uiso 1 1 calc R U . . .
C3 C 0.72008(18) 0.4174(3) -0.05258(14) 0.0502(11) Uani 1 1 d . . . . .
C4 C 0.68244(19) 0.3565(3) -0.03988(14) 0.0499(10) Uani 1 1 d . . . . .
H4 H 0.6581 0.3259 -0.0663 0.060 Uiso 1 1 calc R U . . .
C5 C 0.68089(17) 0.3408(2) 0.01258(13) 0.0371(8) Uani 1 1 d . . . . .
C6 C 0.71612(16) 0.38688(18) 0.05069(12) 0.0294(7) Uani 1 1 d . . . . .
H6 H 0.7142 0.3753 0.0865 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7225(2) 0.4372(3) -0.10899(18) 0.0800(18) Uani 1 1 d D U . . .
C8 C 0.6406(2) 0.2762(3) 0.02881(16) 0.0512(11) Uani 1 1 d . . . . .
C9 C 0.72664(17) 0.55752(18) 0.10341(14) 0.0335(7) Uani 1 1 d . . . . .
C10 C 0.74314(19) 0.61888(19) 0.13498(17) 0.0428(9) Uani 1 1 d . . . . .
H10 H 0.7924 0.6316 0.1440 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6915(2) 0.6623(2) 0.15385(17) 0.0469(9) Uani 1 1 d . . . . .
C12 C 0.61877(19) 0.6477(2) 0.13987(15) 0.0417(9) Uani 1 1 d . . . . .
H12 H 0.5828 0.6774 0.1525 0.050 Uiso 1 1 calc R U . . .
C13 C 0.60045(17) 0.5890(2) 0.10731(15) 0.0367(8) Uani 1 1 d . . . . .
C14 C 0.65306(17) 0.54440(19) 0.08962(14) 0.0344(7) Uani 1 1 d . . . . .
H14 H 0.6385 0.5038 0.0675 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7139(3) 0.7238(3) 0.1912(3) 0.0709(15) Uani 1 1 d . . . . .
C16 C 0.52347(19) 0.5731(2) 0.08926(16) 0.0496(10) Uani 1 1 d D . . . .
C17 C 0.82793(15) 0.45605(17) 0.13515(13) 0.0274(7) Uani 1 1 d . . . . .
C18 C 0.83269(17) 0.4795(2) 0.18662(14) 0.0360(8) Uani 1 1 d . . . . .
H18 H 0.8091 0.5240 0.1939 0.043 Uiso 1 1 calc R U . . .
C19 C 0.87014(17) 0.4412(2) 0.22809(13) 0.0357(8) Uani 1 1 d . . . . .
C20 C 0.90364(16) 0.37533(19) 0.21927(13) 0.0314(7) Uani 1 1 d . . . . .
H20 H 0.9284 0.3480 0.2474 0.038 Uiso 1 1 calc R U . . .
C21 C 0.90007(16) 0.35022(18) 0.16819(13) 0.0301(7) Uani 1 1 d . . . . .
C22 C 0.86325(16) 0.38974(18) 0.12742(13) 0.0294(7) Uani 1 1 d . . . . .
H22 H 0.8619 0.3712 0.0928 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8751(2) 0.4700(3) 0.28200(18) 0.0752(18) Uani 1 1 d D . . . .
C24 C 0.9347(2) 0.2791(2) 0.15813(14) 0.0511(11) Uani 1 1 d D . . . .
C25 C 0.85140(17) 0.55598(18) 0.06303(15) 0.0361(8) Uani 1 1 d . . . . .
C26 C 0.92497(17) 0.54202(19) 0.07368(14) 0.0328(7) Uani 1 1 d . . . . .
H26 H 0.9410 0.5042 0.0978 0.039 Uiso 1 1 calc R U . . .
C27 C 0.97558(18) 0.58169(19) 0.05008(14) 0.0358(8) Uani 1 1 d . . . . .
C28 C 0.9552(2) 0.6369(2) 0.01511(17) 0.0462(10) Uani 1 1 d . . . . .
H28 H 0.9899 0.6636 -0.0012 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8823(2) 0.6526(2) 0.0042(2) 0.0568(12) Uani 1 1 d . . . . .
C30 C 0.8323(2) 0.6136(2) 0.02869(19) 0.0531(11) Uani 1 1 d . . . . .
H30 H 0.7830 0.6269 0.0217 0.064 Uiso 1 1 calc R U . . .
C31 C 1.05368(19) 0.5650(3) 0.06336(15) 0.0475(10) Uani 1 1 d . . . . .
C32 C 0.8575(3) 0.7086(3) -0.0365(3) 0.0853(19) Uani 1 1 d . U . . .
C33 C 0.0871(4) 0.8758(4) 0.3800(3) 0.112(2) Uani 1 1 d . U . . .
C34 C 0.1148(5) 0.8802(6) 0.4363(3) 0.151(4) Uani 1 1 d . . . . .
H34A H 0.0778 0.8624 0.4570 0.227 Uiso 1 1 calc R U . . .
H34B H 0.1267 0.9315 0.4457 0.227 Uiso 1 1 calc R U . . .
H34C H 0.1580 0.8496 0.4435 0.227 Uiso 1 1 calc R U . . .
O1 O 0.0211(3) 0.7261(3) 0.2240(3) 0.0533(14) Uani 0.5 1 d . . P A -1
O2 O 0.1087(3) 0.8394(3) 0.2129(2) 0.0418(12) Uani 0.5 1 d . . P A -1
O3 O 0.0636(11) 0.9757(11) 0.2350(8) 0.095(7) Uani 0.5 1 d . . P A -1
O4 O -0.0643(6) 0.9743(5) 0.2661(5) 0.038(4) Uani 0.5 1 d . . P A -1
O5 O -0.1373(3) 0.8459(3) 0.2565(2) 0.0453(13) Uani 0.5 1 d . . P A -1
O6 O -0.0403(3) 0.7607(3) 0.3116(2) 0.0504(14) Uani 0.5 1 d . . P A -1
C35 C 0.0921(5) 0.7119(5) 0.2127(4) 0.050(2) Uani 0.5 1 d . . P A -1
H35A H 0.0930 0.6653 0.1928 0.060 Uiso 0.5 1 calc R U P A -1
H35B H 0.1249 0.7065 0.2457 0.060 Uiso 0.5 1 calc R U P A -1
C36 C 0.1171(11) 0.7734(9) 0.1815(9) 0.042(4) Uani 0.5 1 d . . P A -1
H36A H 0.1681 0.7664 0.1760 0.050 Uiso 0.5 1 calc R U P A -1
H36B H 0.0874 0.7769 0.1470 0.050 Uiso 0.5 1 calc R U P A -1
C37 C 0.1429(4) 0.9032(5) 0.1932(4) 0.051(2) Uani 0.5 1 d . . P A -1
H37A H 0.1208 0.9141 0.1571 0.061 Uiso 0.5 1 calc R U P A -1
H37B H 0.1948 0.8931 0.1924 0.061 Uiso 0.5 1 calc R U P A -1
C38 C 0.1343(12) 0.9672(12) 0.2273(8) 0.046(4) Uani 0.5 1 d . U P A -1
H38A H 0.1642 0.9600 0.2615 0.055 Uiso 0.5 1 calc R U P A -1
H38B H 0.1512 1.0124 0.2111 0.055 Uiso 0.5 1 calc R U P A -1
C39 C 0.0395(12) 1.0460(16) 0.2528(13) 0.076(9) Uani 0.5 1 d . . P A -1
H39A H 0.0557 1.0870 0.2318 0.092 Uiso 0.5 1 calc R U P A -1
H39B H 0.0576 1.0542 0.2901 0.092 Uiso 0.5 1 calc R U P A -1
C40 C -0.0411(7) 1.0391(10) 0.2449(9) 0.035(5) Uani 0.5 1 d . . P A -1
H40A H -0.0624 1.0818 0.2614 0.042 Uiso 0.5 1 calc R U P A -1
H40B H -0.0583 1.0404 0.2070 0.042 Uiso 0.5 1 calc R U P A -1
C41 C -0.1465(13) 0.9776(15) 0.2609(8) 0.056(5) Uani 0.5 1 d . . P A -1
H41A H -0.1620 0.9850 0.2959 0.067 Uiso 0.5 1 calc R U P A -1
H41B H -0.1637 1.0201 0.2387 0.067 Uiso 0.5 1 calc R U P A -1
C42 C -0.1790(4) 0.9085(5) 0.2374(3) 0.0462(19) Uani 0.5 1 d . . P A -1
H42A H -0.2287 0.9033 0.2462 0.055 Uiso 0.5 1 calc R U P A -1
H42B H -0.1812 0.9109 0.1989 0.055 Uiso 0.5 1 calc R U P A -1
C43 C -0.1515(5) 0.8198(7) 0.3068(4) 0.057(2) Uani 0.5 1 d . . P A -1
H43A H -0.2039 0.8134 0.3077 0.069 Uiso 0.5 1 calc R U P A -1
H43B H -0.1324 0.8546 0.3347 0.069 Uiso 0.5 1 calc R U P A -1
C44 C -0.1128(14) 0.7465(12) 0.3133(11) 0.062(6) Uani 0.5 1 d . . P A -1
H44A H -0.1201 0.7238 0.3472 0.074 Uiso 0.5 1 calc R U P A -1
H44B H -0.1315 0.7123 0.2849 0.074 Uiso 0.5 1 calc R U P A -1
C45 C 0.0005(6) 0.6940(6) 0.3093(5) 0.076(3) Uani 0.5 1 d . . P A -1
H45A H -0.0206 0.6547 0.3293 0.091 Uiso 0.5 1 calc R U P A -1
H45B H 0.0507 0.7023 0.3253 0.091 Uiso 0.5 1 calc R U P A -1
C46 C 0.0000 0.6685(4) 0.2500 0.076(2) Uani 1 2 d S T P . .
H46A H 0.0334 0.6265 0.2479 0.091 Uiso 0.5 1 calc R U P A .
H46B H -0.0490 0.6529 0.2351 0.091 Uiso 0.5 1 calc R U P . .
B1 B 0.78999(18) 0.5041(2) 0.08546(16) 0.0305(8) Uani 1 1 d . . . . .
N1 N 0.0617(2) 0.8679(3) 0.33818(18) 0.0830(15) Uani 1 1 d . . . . .
F1A F 0.7669(3) 0.4969(4) -0.11504(15) 0.0622(19) Uani 0.649(10) 1 d D . P B 1
F2A F 0.6624(3) 0.4476(4) -0.1356(2) 0.0764(19) Uani 0.649(10) 1 d D U P B 1
F3A F 0.7458(4) 0.3802(4) -0.13575(18) 0.090(2) Uani 0.649(10) 1 d D U P B 1
F1B F 0.7014(13) 0.3798(8) -0.1399(6) 0.156(7) Uani 0.351(10) 1 d D U P B 2
F2B F 0.7856(4) 0.4445(11) -0.1218(4) 0.091(4) Uani 0.351(10) 1 d D U P B 2
F3B F 0.6612(3) 0.4819(5) -0.1266(3) 0.043(2) Uani 0.351(10) 1 d D U P B 2
F4 F 0.6237(2) 0.22812(19) -0.00910(11) 0.0967(12) Uani 1 1 d . U . . .
F5 F 0.57876(13) 0.29547(18) 0.04685(12) 0.0781(9) Uani 1 1 d . . . . .
F6 F 0.67713(14) 0.23924(13) 0.06847(10) 0.0562(6) Uani 1 1 d . . . . .
F7 F 0.76978(19) 0.76164(18) 0.17756(17) 0.1051(13) Uani 1 1 d . . . . .
F8 F 0.7369(2) 0.69876(19) 0.23951(15) 0.1056(13) Uani 1 1 d . . . . .
F9 F 0.66353(18) 0.77256(18) 0.19530(15) 0.1001(12) Uani 1 1 d . U . . .
F10A F 0.4754(19) 0.5857(18) 0.1183(10) 0.027(6) Uani 0.133(10) 1 d . U P C 1
F11A F 0.5048(15) 0.6305(11) 0.0562(9) 0.069(8) Uani 0.133(10) 1 d D U P C 1
F12A F 0.5099(8) 0.5229(9) 0.0532(7) 0.041(6) Uani 0.133(10) 1 d D U P C 1
F13A F 0.8390(4) 0.5339(4) 0.2835(3) 0.067(2) Uani 0.545(7) 1 d D . P D 1
F14A F 0.9474(2) 0.5043(3) 0.29318(17) 0.0606(17) Uani 0.545(7) 1 d D . P D 1
F15A F 0.8686(4) 0.4322(3) 0.3179(2) 0.0610(19) Uani 0.545(7) 1 d D . P D 1
F16A F 0.9836(3) 0.2573(3) 0.1961(2) 0.079(2) Uani 0.760(12) 1 d D . P E 1
F17A F 0.8835(3) 0.22292(19) 0.1569(2) 0.0682(16) Uani 0.760(12) 1 d D . P E 1
F18A F 0.9582(5) 0.2724(7) 0.1129(2) 0.064(2) Uani 0.760(12) 1 d D . P E 1
F10B F 0.4793(3) 0.6060(3) 0.1187(3) 0.0675(18) Uani 0.867(10) 1 d . . P C 2
F11B F 0.5030(2) 0.5909(4) 0.04034(16) 0.096(2) Uani 0.867(10) 1 d D . P C 2
F12B F 0.50867(15) 0.50060(18) 0.0925(2) 0.0785(19) Uani 0.867(10) 1 d . . P C
2
F13B F 0.8737(6) 0.5357(5) 0.2921(4) 0.082(3) Uani 0.455(7) 1 d D U P D 2
F14B F 0.8041(4) 0.4445(4) 0.3007(2) 0.071(2) Uani 0.455(7) 1 d D . P D 2
F15B F 0.9130(4) 0.4237(4) 0.3185(2) 0.0598(19) Uani 0.455(7) 1 d D . P D 2
F16B F 0.9382(11) 0.2710(18) 0.1072(4) 0.044(5) Uani 0.240(12) 1 d D . P E 2
F17B F 1.0099(5) 0.2911(9) 0.1720(7) 0.072(5) Uani 0.240(12) 1 d D U P E 2
F18B F 0.9225(12) 0.2209(6) 0.1836(7) 0.087(6) Uani 0.240(12) 1 d D U P E 2
F19 F 1.06676(11) 0.49508(16) 0.07633(11) 0.0627(7) Uani 1 1 d . . . . .
F20 F 1.08409(15) 0.6041(2) 0.10384(11) 0.0905(11) Uani 1 1 d . . . . .
F21 F 1.09131(12) 0.57990(17) 0.02406(10) 0.0669(8) Uani 1 1 d . . . . .
F22A F 0.9123(3) 0.7606(4) -0.0373(3) 0.087(2) Uani 0.5 1 d . U P F 1
F23A F 0.8018(4) 0.7453(5) -0.0252(4) 0.092(3) Uani 0.5 1 d . . P F 1
F24A F 0.8498(8) 0.6836(4) -0.0839(3) 0.112(3) Uani 0.5 1 d . . P F 1
F22B F 0.7908(6) 0.6890(7) -0.0672(5) 0.138(4) Uani 0.5 1 d . U P F 2
F23B F 0.8982(6) 0.7096(6) -0.0773(4) 0.113(3) Uani 0.5 1 d . U P F 2
F24B F 0.8460(8) 0.7716(5) -0.0242(5) 0.140(4) Uani 0.5 1 d . U P F 2
Ca1 Ca 0.0000 0.85800(6) 0.2500 0.0398(3) Uani 1 2 d S T P . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C6 C1 C2 115.6(3) . .
C6 C1 B1 120.1(3) . .
C2 C1 B1 124.2(3) . .
C3 C2 C1 122.3(3) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C4 C3 C2 121.3(3) . .
C4 C3 C7 120.1(4) . .
C2 C3 C7 118.5(4) . .
C3 C4 C5 118.2(4) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
C4 C5 C6 120.0(3) . .
C4 C5 C8 120.8(3) . .
C6 C5 C8 119.2(3) . .
C1 C6 C5 122.6(3) . .
C1 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
F2B C7 F1B 98.1(11) . .
F2A C7 F3A 99.3(5) . .
F2A C7 F1A 109.2(5) . .
F3A C7 F1A 107.8(5) . .
F2B C7 F3B 126.3(8) . .
F1B C7 F3B 95.0(10) . .
F2A C7 C3 115.5(4) . .
F2B C7 C3 114.7(5) . .
F1B C7 C3 110.3(8) . .
F3A C7 C3 111.3(5) . .
F1A C7 C3 112.8(4) . .
F3B C7 C3 108.8(4) . .
F4 C8 F6 106.7(4) . .
F4 C8 F5 107.0(3) . .
F6 C8 F5 104.2(3) . .
F4 C8 C5 113.4(3) . .
F6 C8 C5 112.5(3) . .
F5 C8 C5 112.4(4) . .
C10 C9 C14 115.1(3) . .
C10 C9 B1 121.5(3) . .
C14 C9 B1 123.4(3) . .
C11 C10 C9 123.3(3) . .
C11 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
C10 C11 C12 120.3(4) . .
C10 C11 C15 119.9(4) . .
C12 C11 C15 119.7(4) . .
C13 C12 C11 118.0(3) . .
C13 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C12 C13 C14 121.2(3) . .
C12 C13 C16 120.0(3) . .
C14 C13 C16 118.8(4) . .
C13 C14 C9 122.1(3) . .
C13 C14 H14 119.0 . .
C9 C14 H14 119.0 . .
F9 C15 F7 105.7(4) . .
F9 C15 F8 107.7(5) . .
F7 C15 F8 104.3(4) . .
F9 C15 C11 114.1(4) . .
F7 C15 C11 112.3(5) . .
F8 C15 C11 112.0(4) . .
F10A C16 F12A 117.3(17) . .
F11B C16 F10B 108.1(5) . .
F11B C16 F12B 105.2(5) . .
F10B C16 F12B 104.7(4) . .
F10A C16 F11A 95.0(18) . .
F12A C16 F11A 94.4(13) . .
F10A C16 C13 121.0(15) . .
F12A C16 C13 117.0(8) . .
F11B C16 C13 114.1(3) . .
F10B C16 C13 112.4(4) . .
F12B C16 C13 111.6(3) . .
F11A C16 C13 102.1(12) . .
C18 C17 C22 115.2(3) . .
C18 C17 B1 123.8(3) . .
C22 C17 B1 120.9(3) . .
C17 C18 C19 123.3(3) . .
C17 C18 H18 118.3 . .
C19 C18 H18 118.3 . .
C20 C19 C18 120.1(3) . .
C20 C19 C23 119.0(3) . .
C18 C19 C23 120.9(3) . .
C19 C20 C21 118.1(3) . .
C19 C20 H20 120.9 . .
C21 C20 H20 120.9 . .
C22 C21 C20 120.8(3) . .
C22 C21 C24 120.4(3) . .
C20 C21 C24 118.8(3) . .
C21 C22 C17 122.5(3) . .
C21 C22 H22 118.8 . .
C17 C22 H22 118.8 . .
F15A C23 F13A 112.4(6) . .
F13B C23 F15B 117.9(7) . .
F15A C23 C19 122.5(5) . .
F13B C23 C19 123.1(6) . .
F13A C23 C19 111.1(4) . .
F15B C23 C19 113.0(4) . .
F15A C23 F14A 105.9(5) . .
F13A C23 F14A 94.7(5) . .
C19 C23 F14A 106.2(4) . .
F13B C23 F14B 100.7(6) . .
F15B C23 F14B 89.6(6) . .
C19 C23 F14B 103.5(4) . .
F18A C24 F16A 111.0(5) . .
F18B C24 F16B 116.6(17) . .
F18A C24 F17A 102.6(6) . .
F16A C24 F17A 102.1(4) . .
F18B C24 F17B 103.5(11) . .
F16B C24 F17B 95.5(11) . .
F18B C24 C21 121.2(7) . .
F18A C24 C21 116.2(6) . .
F16A C24 C21 114.3(3) . .
F16B C24 C21 110.2(13) . .
F17A C24 C21 109.0(3) . .
F17B C24 C21 105.3(6) . .
C30 C25 C26 115.5(3) . .
C30 C25 B1 121.4(3) . .
C26 C25 B1 122.9(3) . .
C27 C26 C25 122.1(3) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C28 C27 C26 121.2(3) . .
C28 C27 C31 119.0(3) . .
C26 C27 C31 119.8(3) . .
C27 C28 C29 118.0(3) . .
C27 C28 H28 121.0 . .
C29 C28 H28 121.0 . .
C30 C29 C28 120.3(4) . .
C30 C29 C32 120.0(4) . .
C28 C29 C32 119.6(4) . .
C29 C30 C25 122.8(4) . .
C29 C30 H30 118.6 . .
C25 C30 H30 118.6 . .
F19 C31 F20 105.4(4) . .
F19 C31 F21 106.7(3) . .
F20 C31 F21 105.9(3) . .
F19 C31 C27 113.4(3) . .
F20 C31 C27 112.5(4) . .
F21 C31 C27 112.4(3) . .
F24A C32 F23A 113.3(9) . .
F24B C32 F23B 108.9(8) . .
F24A C32 F22A 102.6(8) . .
F23A C32 F22A 105.6(7) . .
F24B C32 F22B 102.0(9) . .
F23B C32 F22B 96.3(10) . .
F24B C32 C29 120.5(9) . .
F24A C32 C29 114.3(6) . .
F23A C32 C29 112.2(6) . .
F23B C32 C29 113.1(6) . .
F22A C32 C29 107.8(5) . .
F22B C32 C29 112.9(5) . .
N1 C33 C34 173.9(10) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C46 O1 C35 107.8(6) . .
C46 O1 Ca1 123.0(4) . .
C35 O1 Ca1 114.0(5) . .
C37 O2 C36 112.2(9) . .
C37 O2 Ca1 117.8(5) . .
C36 O2 Ca1 119.7(9) . .
C38 O3 C39 119.3(19) . .
C38 O3 Ca1 114.4(15) . .
C39 O3 Ca1 122.1(16) . .
C40 O4 C41 107.1(13) . .
C40 O4 Ca1 118.0(9) . .
C41 O4 Ca1 121.4(12) . .
C42 O5 C43 114.8(7) . .
C42 O5 Ca1 114.2(4) . .
C43 O5 Ca1 112.5(5) . .
C44 O6 C45 111.9(11) . .
C44 O6 Ca1 121.0(12) . .
C45 O6 Ca1 110.9(5) . .
O1 C35 C36 109.9(11) . .
O1 C35 H35A 109.7 . .
C36 C35 H35A 109.7 . .
O1 C35 H35B 109.7 . .
C36 C35 H35B 109.7 . .
H35A C35 H35B 108.2 . .
O2 C36 C35 104.6(14) . .
O2 C36 H36A 110.8 . .
C35 C36 H36A 110.8 . .
O2 C36 H36B 110.8 . .
C35 C36 H36B 110.8 . .
H36A C36 H36B 108.9 . .
O2 C37 C38 109.6(11) . .
O2 C37 H37A 109.8 . .
C38 C37 H37A 109.8 . .
O2 C37 H37B 109.8 . .
C38 C37 H37B 109.8 . .
H37A C37 H37B 108.2 . .
O3 C38 C37 110.7(16) . .
O3 C38 H38A 109.5 . .
C37 C38 H38A 109.5 . .
O3 C38 H38B 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
O3 C39 C40 103(2) . .
O3 C39 H39A 111.1 . .
C40 C39 H39A 111.1 . .
O3 C39 H39B 111.1 . .
C40 C39 H39B 111.1 . .
H39A C39 H39B 109.0 . .
O4 C40 C39 112.1(16) . .
O4 C40 H40A 109.2 . .
C39 C40 H40A 109.2 . .
O4 C40 H40B 109.2 . .
C39 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C42 C41 O4 110.9(17) . .
C42 C41 H41A 109.5 . .
O4 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
O4 C41 H41B 109.5 . .
H41A C41 H41B 108.0 . .
O5 C42 C41 110.6(10) . .
O5 C42 H42A 109.5 . .
C41 C42 H42A 109.5 . .
O5 C42 H42B 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
O5 C43 C44 104.6(13) . .
O5 C43 H43A 110.8 . .
C44 C43 H43A 110.8 . .
O5 C43 H43B 110.8 . .
C44 C43 H43B 110.8 . .
H43A C43 H43B 108.9 . .
O6 C44 C43 106.8(17) . .
O6 C44 H44A 110.4 . .
C43 C44 H44A 110.4 . .
O6 C44 H44B 110.4 . .
C43 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
O6 C45 C46 110.2(8) . .
O6 C45 H45A 109.6 . .
C46 C45 H45A 109.6 . .
O6 C45 H45B 109.6 . .
C46 C45 H45B 109.6 . .
H45A C45 H45B 108.1 . .
O1 C46 C45 106.8(7) . .
O1 C46 H46A 110.4 . .
C45 C46 H46A 110.4 . .
O1 C46 H46B 110.4 . .
C45 C46 H46B 110.4 . .
H46A C46 H46B 108.6 . .
C17 B1 C9 110.6(3) . .
C17 B1 C25 109.0(3) . .
C9 B1 C25 108.8(3) . .
C17 B1 C1 110.5(3) . .
C9 B1 C1 108.7(3) . .
C25 B1 C1 109.2(3) . .
C33 N1 Ca1 175.4(5) . .
O2 Ca1 N1 88.0(2) . 2
O2 Ca1 N1 93.23(19) . .
N1 Ca1 N1 171.5(2) 2 .
O2 Ca1 O4 130.0(3) . .
N1 Ca1 O4 84.8(4) 2 .
N1 Ca1 O4 87.9(4) . .
O2 Ca1 O3 67.1(5) . .
N1 Ca1 O3 88.4(5) 2 .
N1 Ca1 O3 84.4(5) . .
O4 Ca1 O3 63.3(3) . .
O2 Ca1 O1 65.75(19) . .
N1 Ca1 O1 83.9(2) 2 .
N1 Ca1 O1 104.32(19) . .
O4 Ca1 O1 160.2(3) . .
O3 Ca1 O1 132.4(5) . .
O2 Ca1 O6 119.1(2) . .
N1 Ca1 O6 119.44(16) 2 .
N1 Ca1 O6 67.13(19) . .
O4 Ca1 O6 107.2(3) . .
O3 Ca1 O6 150.7(5) . .
O1 Ca1 O6 65.1(2) . .
O2 Ca1 O5 156.12(16) . .
N1 Ca1 O5 73.08(18) 2 .
N1 Ca1 O5 107.67(18) . .
O4 Ca1 O5 63.9(3) . .
O3 Ca1 O5 125.1(5) . .
O1 Ca1 O5 97.18(19) . .
O6 Ca1 O5 61.97(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.387(5) .
C1 C2 1.393(5) .
C1 B1 1.646(5) .
C2 C3 1.374(6) .
C2 H2 0.9500 .
C3 C4 1.371(6) .
C3 C7 1.503(6) .
C4 C5 1.385(5) .
C4 H4 0.9500 .
C5 C6 1.391(5) .
C5 C8 1.482(5) .
C6 H6 0.9500 .
C7 F2A 1.256(6) .
C7 F2B 1.273(7) .
C7 F1B 1.340(9) .
C7 F3A 1.344(7) .
C7 F1A 1.386(6) .
C7 F3B 1.432(7) .
C8 F4 1.318(5) .
C8 F6 1.336(5) .
C8 F5 1.346(5) .
C9 C10 1.390(5) .
C9 C14 1.398(4) .
C9 B1 1.642(5) .
C10 C11 1.382(5) .
C10 H10 0.9500 .
C11 C12 1.388(5) .
C11 C15 1.498(6) .
C12 C13 1.371(5) .
C12 H12 0.9500 .
C13 C14 1.395(4) .
C13 C16 1.485(5) .
C14 H14 0.9500 .
C15 F9 1.307(5) .
C15 F7 1.333(6) .
C15 F8 1.345(7) .
C16 F10A 1.26(3) .
C16 F12A 1.303(9) .
C16 F11B 1.311(5) .
C16 F10B 1.331(7) .
C16 F12B 1.349(6) .
C16 F11A 1.362(10) .
C17 C18 1.385(5) .
C17 C22 1.398(4) .
C17 B1 1.635(5) .
C18 C19 1.388(5) .
C18 H18 0.9500 .
C19 C20 1.381(5) .
C19 C23 1.476(5) .
C20 C21 1.386(5) .
C20 H20 0.9500 .
C21 C22 1.382(5) .
C21 C24 1.481(5) .
C22 H22 0.9500 .
C23 F15A 1.170(6) .
C23 F13B 1.220(8) .
C23 F13A 1.345(7) .
C23 F15B 1.388(7) .
C23 F14A 1.484(6) .
C23 F14B 1.539(7) .
C24 F18B 1.279(9) .
C24 F18A 1.302(6) .
C24 F16A 1.313(5) .
C24 F16B 1.330(10) .
C24 F17A 1.397(5) .
C24 F17B 1.422(9) .
C25 C30 1.387(5) .
C25 C26 1.393(4) .
C25 B1 1.645(5) .
C26 C27 1.389(5) .
C26 H26 0.9500 .
C27 C28 1.369(5) .
C27 C31 1.489(5) .
C28 C29 1.388(6) .
C28 H28 0.9500 .
C29 C30 1.385(5) .
C29 C32 1.492(7) .
C30 H30 0.9500 .
C31 F19 1.326(5) .
C31 F20 1.328(5) .
C31 F21 1.332(4) .
C32 F24B 1.211(11) .
C32 F24A 1.293(10) .
C32 F23A 1.299(9) .
C32 F23B 1.373(12) .
C32 F22A 1.396(8) .
C32 F22B 1.435(14) .
C33 N1 1.132(7) .
C33 C34 1.479(10) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O1 C46 1.329(8) .
O1 C35 1.420(10) .
O1 Ca1 2.529(6) .
O2 C37 1.445(9) .
O2 C36 1.46(2) .
O2 Ca1 2.377(5) .
O3 C38 1.37(3) .
O3 C39 1.45(3) .
O3 Ca1 2.497(19) .
O4 C40 1.39(2) .
O4 C41 1.53(3) .
O4 Ca1 2.490(8) .
O5 C42 1.429(10) .
O5 C43 1.434(10) .
O5 Ca1 2.605(5) .
O6 C44 1.39(3) .
O6 C45 1.435(12) .
O6 Ca1 2.550(5) .
C35 C36 1.483(17) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.48(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.500(14) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.49(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.51(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.595(13) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
N1 Ca1 2.423(4) .
Ca1 N1 2.423(4) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 1.2(5)
B1 C1 C2 C3 -175.4(3)
C1 C2 C3 C4 -0.7(6)
C1 C2 C3 C7 178.1(4)
C2 C3 C4 C5 -0.3(6)
C7 C3 C4 C5 -179.2(4)
C3 C4 C5 C6 0.8(6)
C3 C4 C5 C8 179.4(4)
C2 C1 C6 C5 -0.7(5)
B1 C1 C6 C5 176.1(3)
C4 C5 C6 C1 -0.3(5)
C8 C5 C6 C1 -178.9(3)
C4 C3 C7 F2A 57.8(8)
C2 C3 C7 F2A -121.1(6)
C4 C3 C7 F2B -125.6(11)
C2 C3 C7 F2B 55.5(12)
C4 C3 C7 F1B -16.0(13)
C2 C3 C7 F1B 165.1(12)
C4 C3 C7 F3A -54.3(6)
C2 C3 C7 F3A 126.8(5)
C4 C3 C7 F1A -175.6(5)
C2 C3 C7 F1A 5.5(7)
C4 C3 C7 F3B 86.8(6)
C2 C3 C7 F3B -92.1(6)
C4 C5 C8 F4 16.0(6)
C6 C5 C8 F4 -165.4(4)
C4 C5 C8 F6 137.1(4)
C6 C5 C8 F6 -44.3(5)
C4 C5 C8 F5 -105.5(4)
C6 C5 C8 F5 73.1(5)
C14 C9 C10 C11 3.0(6)
B1 C9 C10 C11 -175.5(4)
C9 C10 C11 C12 -2.7(6)
C9 C10 C11 C15 175.0(4)
C10 C11 C12 C13 0.3(6)
C15 C11 C12 C13 -177.3(4)
C11 C12 C13 C14 1.4(5)
C11 C12 C13 C16 -177.2(4)
C12 C13 C14 C9 -0.9(5)
C16 C13 C14 C9 177.7(3)
C10 C9 C14 C13 -1.3(5)
B1 C9 C14 C13 177.2(3)
C10 C11 C15 F9 162.5(5)
C12 C11 C15 F9 -19.8(7)
C10 C11 C15 F7 42.2(6)
C12 C11 C15 F7 -140.1(4)
C10 C11 C15 F8 -74.8(6)
C12 C11 C15 F8 102.8(5)
C12 C13 C16 F10A -33.5(17)
C14 C13 C16 F10A 147.9(16)
C12 C13 C16 F12A 171.4(12)
C14 C13 C16 F12A -7.3(12)
C12 C13 C16 F11B 105.7(6)
C14 C13 C16 F11B -73.0(6)
C12 C13 C16 F10B -17.9(6)
C14 C13 C16 F10B 163.5(4)
C12 C13 C16 F12B -135.2(4)
C14 C13 C16 F12B 46.2(5)
C12 C13 C16 F11A 70.0(14)
C14 C13 C16 F11A -108.7(13)
C22 C17 C18 C19 0.6(5)
B1 C17 C18 C19 -174.5(3)
C17 C18 C19 C20 -1.6(5)
C17 C18 C19 C23 178.2(4)
C18 C19 C20 C21 1.6(5)
C23 C19 C20 C21 -178.2(3)
C19 C20 C21 C22 -0.7(5)
C19 C20 C21 C24 -179.1(3)
C20 C21 C22 C17 -0.2(5)
C24 C21 C22 C17 178.1(3)
C18 C17 C22 C21 0.2(4)
B1 C17 C22 C21 175.5(3)
C20 C19 C23 F15A -42.6(7)
C18 C19 C23 F15A 137.6(6)
C20 C19 C23 F13B 150.4(8)
C18 C19 C23 F13B -29.4(9)
C20 C19 C23 F13A -179.4(5)
C18 C19 C23 F13A 0.8(7)
C20 C19 C23 F15B -1.7(7)
C18 C19 C23 F15B 178.5(5)
C20 C19 C23 F14A 78.9(5)
C18 C19 C23 F14A -100.9(4)
C20 C19 C23 F14B -97.1(4)
C18 C19 C23 F14B 83.1(5)
C22 C21 C24 F18B -127.7(14)
C20 C21 C24 F18B 50.6(14)
C22 C21 C24 F18A 30.8(7)
C20 C21 C24 F18A -150.8(6)
C22 C21 C24 F16A 162.1(5)
C20 C21 C24 F16A -19.5(6)
C22 C21 C24 F16B 13.7(12)
C20 C21 C24 F16B -167.9(12)
C22 C21 C24 F17A -84.4(5)
C20 C21 C24 F17A 93.9(4)
C22 C21 C24 F17B 115.6(10)
C20 C21 C24 F17B -66.0(10)
C30 C25 C26 C27 -2.0(5)
B1 C25 C26 C27 173.2(3)
C25 C26 C27 C28 0.2(5)
C25 C26 C27 C31 179.3(3)
C26 C27 C28 C29 0.5(6)
C31 C27 C28 C29 -178.6(4)
C27 C28 C29 C30 0.7(7)
C27 C28 C29 C32 -175.7(5)
C28 C29 C30 C25 -2.7(7)
C32 C29 C30 C25 173.6(5)
C26 C25 C30 C29 3.3(6)
B1 C25 C30 C29 -172.0(4)
C28 C27 C31 F19 -150.7(3)
C26 C27 C31 F19 30.1(5)
C28 C27 C31 F20 89.8(5)
C26 C27 C31 F20 -89.3(5)
C28 C27 C31 F21 -29.6(5)
C26 C27 C31 F21 151.3(4)
C30 C29 C32 F24B 86.5(11)
C28 C29 C32 F24B -97.1(10)
C30 C29 C32 F24A -93.2(9)
C28 C29 C32 F24A 83.2(10)
C30 C29 C32 F23A 37.5(10)
C28 C29 C32 F23A -146.1(7)
C30 C29 C32 F23B -142.2(8)
C28 C29 C32 F23B 34.2(10)
C30 C29 C32 F22A 153.5(6)
C28 C29 C32 F22A -30.2(9)
C30 C29 C32 F22B -34.2(11)
C28 C29 C32 F22B 142.2(9)
C46 O1 C35 C36 177.6(10)
Ca1 O1 C35 C36 -42.2(11)
C37 O2 C36 C35 169.2(10)
Ca1 O2 C36 C35 -46.5(15)
O1 C35 C36 O2 55.5(15)
C36 O2 C37 C38 -178.4(13)
Ca1 O2 C37 C38 36.5(12)
C39 O3 C38 C37 -161(2)
Ca1 O3 C38 C37 42(2)
O2 C37 C38 O3 -50.8(19)
C38 O3 C39 C40 167.8(18)
Ca1 O3 C39 C40 -37(2)
C41 O4 C40 C39 174.0(15)
Ca1 O4 C40 C39 -44.7(17)
O3 C39 C40 O4 49.8(11)
C40 O4 C41 C42 130.5(17)
Ca1 O4 C41 C42 -9.3(19)
C43 O5 C42 C41 81.6(12)
Ca1 O5 C42 C41 -50.4(12)
O4 C41 C42 O5 38.3(17)
C42 O5 C43 C44 169.4(11)
Ca1 O5 C43 C44 -57.9(12)
C45 O6 C44 C43 -171.0(12)
Ca1 O6 C44 C43 -37.3(18)
O5 C43 C44 O6 60.6(17)
C44 O6 C45 C46 87.4(14)
Ca1 O6 C45 C46 -51.0(8)
C35 O1 C46 C45 107.1(7)
Ca1 O1 C46 C45 -28.8(6)
O6 C45 C46 O1 52.3(8)
C18 C17 B1 C9 -28.4(4)
C22 C17 B1 C9 156.7(3)
C18 C17 B1 C25 91.1(4)
C22 C17 B1 C25 -83.7(4)
C18 C17 B1 C1 -148.8(3)
C22 C17 B1 C1 36.3(4)
C10 C9 B1 C17 71.1(4)
C14 C9 B1 C17 -107.2(4)
C10 C9 B1 C25 -48.6(4)
C14 C9 B1 C25 133.0(3)
C10 C9 B1 C1 -167.4(3)
C14 C9 B1 C1 14.2(4)
C30 C25 B1 C17 -165.9(4)
C26 C25 B1 C17 19.2(5)
C30 C25 B1 C9 -45.2(5)
C26 C25 B1 C9 139.9(3)
C30 C25 B1 C1 73.3(4)
C26 C25 B1 C1 -101.6(4)
C6 C1 B1 C17 42.2(4)
C2 C1 B1 C17 -141.4(3)
C6 C1 B1 C9 -79.4(4)
C2 C1 B1 C9 97.1(3)
C6 C1 B1 C25 162.1(3)
C2 C1 B1 C25 -21.4(4)
