#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:26:54 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186389 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/95/7039522.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_7039522
loop_
_publ_author_name
'Bakkar, Assil'
'Cobo, Saioa'
'Lafolet, Frédéric'
'Roldan, Diego'
'Jacquet, Margot'
'Bucher, Christophe'
'Royal, Guy'
'Saint-Aman, Eric'
_publ_section_title
;
 Dimethyldihydropyrene-cyclophanediene photochromic couple functionalized
 with terpyridyl metal complexes as multi-addressable redox- and
 photo-switches.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13700
_journal_page_last               13708
_journal_paper_doi               10.1039/c6dt00843g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C94 H90 N6 Zn, B F4, 4.33(C H4 O), C0.91 H2.72 B0.5 F1.26 O0.91, 0.49(H2 O), 1.25(O), 0.5(Cl), H2 O0.5, 0.76(F)'
_chemical_formula_sum            'C99.24 H113.02 B1.5 Cl0.5 F6.02 N6 O7.47 Zn'
_chemical_formula_weight         1722.96
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-02-04
_audit_creation_method
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.94(2)
_cell_angle_beta                 91.56(5)
_cell_angle_gamma                91.38(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4857(19)
_cell_length_b                   16.519(3)
_cell_length_c                   30.909(6)
_cell_measurement_reflns_used    28336
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.261
_cell_measurement_theta_min      1.358
_cell_volume                     4696.5(16)
_computing_cell_refinement       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28336
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.261
_diffrn_reflns_theta_min         1.358
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
R(int) was 0.1459 before and 0.1010 after correction.
The Ratio of minimum to maximum transmission is 0.4929.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1821
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1514
_refine_ls_number_reflns         14791
_refine_ls_number_restraints     1926
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.2038
_refine_ls_R_factor_gt           0.1635
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1648P)²+22.8905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3959
_refine_ls_wR_factor_ref         0.4251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10944
_reflns_number_total             14791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00843g2.cif
_cod_data_source_block           nanny
_cod_depositor_comments          'Adding full bibliography for 7039522.cif.'
_cod_original_cell_volume        4696.4(16)
_cod_original_formula_sum
'C99.24 H113.02 B1.50 Cl0.50 F6.02 N6 O7.47 Zn'
_cod_database_code               7039522
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C30D-C29D
 2.5 with sigma of 0.02
 C32A-C34A
 2.5 with sigma of 0.02
 F3B-B1
 1.3 with sigma of 0.02
 B1-F2B
 1.3 with sigma of 0.02
 B1-F1B
 1.3 with sigma of 0.02
 F4B-B1
 1.3 with sigma of 0.02
 B15A-F3A
 1.3 with sigma of 0.02
 B15A-F2A
 1.3 with sigma of 0.02
 B15A-F1A
 1.3 with sigma of 0.02
 B15A-F4A
 1.3 with sigma of 0.02
 C32C-C31A
 1.5 with sigma of 0.02
 C34C-C31A
 1.5 with sigma of 0.02
 C31A-C33C
 1.5 with sigma of 0.02
 C29C-C27A
 1.5 with sigma of 0.02
 C27A-C30C
 1.5 with sigma of 0.02
 C27A-C28C
 1.5 with sigma of 0.02
 C31B-C33D
 1.5 with sigma of 0.02
 C31B-C34D
 1.5 with sigma of 0.02
 C31B-C32D
 1.5 with sigma of 0.02
 O40-C40
 1.5 with sigma of 0.02
 O39-C39
 1.5 with sigma of 0.02
 B2-F6A
 1.3 with sigma of 0.02
 B2-F7B
 1.3 with sigma of 0.02
 B2-F5A
 1.3 with sigma of 0.02
 B2-F7A
 1.3 with sigma of 0.02
 B2-F8B
 1.3 with sigma of 0.02
 B2-F6B
 1.3 with sigma of 0.02
 B2-F8A
 1.3 with sigma of 0.02
 F2B-F3B
 2.2 with sigma of 0.02
 F2B-F1B
 2.2 with sigma of 0.02
 F2B-F4B
 2.2 with sigma of 0.02
 F1B-F4B
 2.2 with sigma of 0.02
 F1B-F3B
 2.2 with sigma of 0.02
 F3B-F4B
 2.2 with sigma of 0.02
 F2A-F3A
 2.2 with sigma of 0.02
 F3A-F4A
 2.2 with sigma of 0.02
 F3A-F1A
 2.2 with sigma of 0.02
 F1A-F2A
 2.2 with sigma of 0.02
 F1A-F4A
 2.2 with sigma of 0.02
 F2A-F4A
 2.2 with sigma of 0.02
 F6A-F5A
 2.2 with sigma of 0.02
 F5A-F8A
 2.2 with sigma of 0.02
 F5A-F7A
 2.2 with sigma of 0.02
 F8A-F7A
 2.2 with sigma of 0.02
 F8A-F6A
 2.2 with sigma of 0.02
 F6A-F7A
 2.2 with sigma of 0.02
 F5A-F6B
 2.2 with sigma of 0.02
 F5A-F7B
 2.2 with sigma of 0.02
 F5A-F8B
 2.2 with sigma of 0.02
 F6B-F8B
 2.2 with sigma of 0.02
 F8B-F7B
 2.2 with sigma of 0.02
 F6B-F7B
 2.2 with sigma of 0.02
 O44-C44
 1.45 with sigma of 0.02
 C47-O47
 1.45 with sigma of 0.02
 C45-O45
 1.45 with sigma of 0.02
 O42-C42
 1.45 with sigma of 0.02
 C46-O46
 1.45 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C34D) = Uanis(C32B)
Uanis(O45) = Uanis(C45)
5. Others
 Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C28B)=Sof(H28G)=Sof(H28H)=Sof(H28I)=1-FVAR(1)
 Sof(C28D)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C30D)=Sof(H30G)=Sof(H30H)=
 Sof(H30I)=Sof(C29D)=Sof(H29G)=Sof(H29H)=Sof(H29I)=FVAR(1)
 Sof(C24D)=Sof(C26D)=Sof(H26G)=Sof(H26H)=Sof(H26I)=Sof(C23D)=Sof(C25D)=
 Sof(H25G)=Sof(H25H)=Sof(H25I)=1-FVAR(2)
 Sof(C23B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C25B)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C24B)=FVAR(2)
 Sof(C26C)=Sof(H26J)=Sof(H26K)=Sof(H26L)=Sof(C24C)=Sof(C23C)=Sof(C25C)=
 Sof(H25J)=Sof(H25K)=Sof(H25L)=1-FVAR(3)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24A)=Sof(C26A)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C23A)=FVAR(3)
 Sof(F2B)=Sof(B1)=Sof(F1B)=Sof(F4B)=Sof(F3B)=1-FVAR(4)
 Sof(F4A)=Sof(F3A)=Sof(F1A)=Sof(B15A)=Sof(F2A)=Sof(O43)=Sof(H43)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(4)
 Sof(O50)=Sof(H50A)=Sof(H50B)=1-FVAR(5)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(O47)=Sof(H47)=FVAR(5)
 Sof(O39)=Sof(H39)=Sof(O40)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(6)
 Sof(C33C)=Sof(H33G)=Sof(H33H)=Sof(H33I)=Sof(C34C)=Sof(H34G)=Sof(H34H)=
 Sof(H34I)=Sof(C32C)=Sof(H32G)=Sof(H32H)=Sof(H32I)=1-FVAR(7)
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=FVAR(7)
 Sof(C30C)=Sof(H30J)=Sof(H30K)=Sof(H30L)=Sof(C29C)=Sof(H29J)=Sof(H29K)=
 Sof(H29L)=Sof(C28C)=Sof(H28J)=Sof(H28K)=Sof(H28L)=1-FVAR(8)
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=FVAR(8)
 Sof(O49A)=1-FVAR(9)
 Sof(O49B)=FVAR(9)
 Sof(C33D)=Sof(H33J)=Sof(H33K)=Sof(H33L)=Sof(C32D)=Sof(H32J)=Sof(H32K)=
 Sof(H32L)=Sof(C34D)=Sof(H34J)=Sof(H34K)=Sof(H34L)=1-FVAR(10)
 Sof(C32B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33B)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34B)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(10)
 Sof(B2)=Sof(F5A)=1-FVAR(11)
 Sof(F7B)=Sof(F6A)=Sof(F7A)=Sof(F8B)=Sof(F6B)=Sof(F8A)=0.5*(1-FVAR(12))
 Sof(Cl1)=FVAR(11)
 Fixed Sof: O41(0.75) H41(0.75) C41(0.75) H41A(0.75) H41B(0.75) H41C(0.75)
 O42(0.75) H42(0.75) O44(0.33333) H44(0.33333) O51(0.25) C42(0.75) H42A(0.75)
 H42B(0.75) H42C(0.75) C44(0.33333) H44A(0.33333) H44B(0.33333) H44C(0.33333)
 O45(0.25) H45(0.25) C45(0.25) H45A(0.25) H45B(0.25) H45C(0.25) O46(0.25)
 H46(0.25) C46(0.25) H46A(0.25) H46B(0.25) H46C(0.25)
6.a Everything fixed:
 H48A, H48B
6.b Free rotating group:
 O50(H50A,H50B)
6.c Aromatic/amide H refined with riding coordinates:
 C3'A(H3'A), C14A(H14A), C5'A(H5'A), C35A(H35A), C13B(H13B), C36A(H36A),
 C5A(H5A), C7A(H7A), C12B(H12B), C7B(H7B), C15B(H15B), C2A(H2A), C14B(H14B),
 C15A(H15A), C11A(H11A), C12A(H12A), C13A(H13A), C35B(H35B), C9A(H9A), C3A(H3A),
  C9B(H9B), C6"B(H6"B), C10B(H10B), C8B(H8B), C36B(H36B), C10A(H10A), C2B(H2B),
 C11B(H11B), C5"A(H5"A), C6"A(H6"A), C5'B(H5'B), C8A(H8A), C3'B(H3'B),
 C4"B(H4"B), C4B(H4B), C3"A(H3"A), C5B(H5B), C3"B(H3"B), C4A(H4A), C3B(H3B),
 C5"B(H5"B), C4"A(H4"A)
6.d Idealised Me refined with everything fixed:
 C28B(H28G,H28H,H28I)
6.e Idealised Me refined as rotating group:
 C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C32B(H32A,H32B,H32C), C33A(H33A,
 H33B,H33C), C33B(H33D,H33E,H33F), C34B(H34A,H34B,H34C), C28A(H28A,H28B,H28C),
 C28D(H28D,H28E,H28F), C30A(H30A,H30B,H30C), C26B(H26D,H26E,H26F), C26D(H26G,
 H26H,H26I), C32A(H32D,H32E,H32F), C29B(H29A,H29B,H29C), C29A(H29D,H29E,H29F),
 C30B(H30D,H30E,H30F), C30D(H30G,H30H,H30I), C29D(H29G,H29H,H29I), C34A(H34D,
 H34E,H34F), C25B(H25D,H25E,H25F), C25D(H25G,H25H,H25I), C26C(H26J,H26K,H26L),
 C25C(H25J,H25K,H25L), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C39(H39A,H39B,
 H39C), C43(H43A,H43B,H43C), C33C(H33G,H33H,H33I), C34C(H34G,H34H,H34I),
 C32C(H32G,H32H,H32I), C30C(H30J,H30K,H30L), C29C(H29J,H29K,H29L), C28C(H28J,
 H28K,H28L), C40(H40A,H40B,H40C), C33D(H33J,H33K,H33L), C32D(H32J,H32K,H32L),
 C34D(H34J,H34K,H34L), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C)
6.f Idealised tetrahedral OH refined with everything fixed:
 O41(H41)
6.g Idealised tetrahedral OH refined as rotating group:
 O43(H43), O39(H39), O42(H42), O44(H44), O45(H45), O46(H46), O47(H47)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38424(5) 0.81963(3) 0.114851(13) 0.05688(13) Uani 1 1 d U . .
N1'A N 0.3965(3) 0.88136(18) 0.18140(9) 0.0514(8) Uani 1 1 d U . .
N1A N 0.4877(3) 0.73232(19) 0.14801(10) 0.0560(8) Uani 1 1 d U . .
N1"A N 0.2871(4) 0.9360(2) 0.11666(10) 0.0619(9) Uani 1 1 d U . .
N1B N 0.5857(3) 0.8513(2) 0.09078(10) 0.0641(9) Uani 1 1 d U . .
N1'B N 0.3728(3) 0.7586(2) 0.04878(9) 0.0570(8) Uani 1 1 d U . .
N1"B N 0.1740(3) 0.7598(2) 0.10549(10) 0.0619(9) Uani 1 1 d U . .
C27B C 0.6326(4) 0.5881(3) -0.40012(14) 0.0671(10) Uani 1 1 d U . .
C6'A C 0.3372(4) 0.9550(2) 0.19423(11) 0.0519(9) Uani 1 1 d U . .
C20B C 0.2946(3) 0.5635(2) -0.23271(11) 0.0476(9) Uani 1 1 d U B .
C3'A C 0.4675(4) 0.8853(2) 0.25568(11) 0.0512(9) Uani 1 1 d U . .
H3'A H 0.5122 0.8604 0.2761 0.061 Uiso 1 1 calc R . .
C4'A C 0.4057(3) 0.9612(2) 0.27021(11) 0.0503(9) Uani 1 1 d U . .
C21B C 0.5096(4) 0.5658(2) -0.37422(12) 0.0540(9) Uani 1 1 d U B .
C2'A C 0.4631(4) 0.8462(2) 0.21085(11) 0.0495(9) Uani 1 1 d U . .
C25A C 0.3555(5) 1.2858(3) 0.54457(17) 0.0544(13) Uani 0.713(3) 1 d PU A 1
H25A H 0.4141 1.3308 0.5620 0.082 Uiso 0.713(3) 1 calc PR A 1
H25B H 0.2600 1.2925 0.5540 0.082 Uiso 0.713(3) 1 calc PR A 1
H25C H 0.3590 1.2863 0.5136 0.082 Uiso 0.713(3) 1 calc PR A 1
C37B C 0.3058(3) 0.5922(2) -0.18349(11) 0.0505(9) Uani 1 1 d U . .
C14A C 0.3052(3) 1.0943(2) 0.38147(11) 0.0525(10) Uani 1 1 d U . .
H14A H 0.2295 1.1259 0.3935 0.063 Uiso 1 1 calc R . .
C22B C -0.0503(3) 0.4365(3) -0.25834(13) 0.0583(9) Uani 1 1 d U B .
C6A C 0.5226(3) 0.7634(2) 0.19141(12) 0.0509(9) Uani 1 1 d U . .
C20A C 0.4229(3) 1.1253(2) 0.45768(11) 0.0478(9) Uani 1 1 d U A .
C18B C 0.0468(3) 0.4476(2) -0.32867(12) 0.0566(9) Uani 1 1 d U . .
C37A C 0.4229(3) 1.0889(2) 0.40891(11) 0.0508(9) Uani 1 1 d U . .
C5'A C 0.3384(4) 0.9963(2) 0.23874(11) 0.0524(9) Uani 1 1 d U . .
H5'A H 0.2946 1.0471 0.2477 0.063 Uiso 1 1 calc R . .
C35A C 0.5330(4) 1.0409(3) 0.39014(12) 0.0606(11) Uani 1 1 d U . .
H35A H 0.6118 1.0360 0.4078 0.073 Uiso 1 1 calc R . .
C13B C 0.0661(3) 0.4828(2) -0.23454(12) 0.0504(9) Uani 1 1 d U B .
H13B H 0.0706 0.4920 -0.2036 0.061 Uiso 1 1 calc R . .
C2"B C 0.1403(4) 0.7169(3) 0.06307(12) 0.0614(11) Uani 1 1 d U . .
C38A C 0.4111(3) 1.0058(2) 0.31841(12) 0.0568(10) Uani 1 1 d U . .
C38B C 0.3367(4) 0.6513(3) -0.09002(12) 0.0586(11) Uani 1 1 d U . .
C19B C 0.1739(3) 0.5150(2) -0.25525(11) 0.0492(9) Uani 1 1 d U . .
C36A C 0.5277(4) 1.0002(3) 0.34558(13) 0.0641(11) Uani 1 1 d U . .
H36A H 0.6033 0.9685 0.3336 0.077 Uiso 1 1 calc R . .
C5A C 0.6062(4) 0.7210(3) 0.21485(13) 0.0614(11) Uani 1 1 d U . .
H5A H 0.6286 0.7440 0.2449 0.074 Uiso 1 1 calc R . .
C18A C 0.6581(4) 1.2545(2) 0.55386(12) 0.0535(9) Uani 1 1 d U . .
C24A C 0.5545(4) 1.1841(3) 0.53055(15) 0.0462(10) Uani 0.713(3) 1 d PU A 1
C22A C 0.7655(3) 1.2557(2) 0.48314(12) 0.0551(9) Uani 1 1 d U . .
C19A C 0.5403(3) 1.1770(2) 0.48018(11) 0.0490(9) Uani 1 1 d U . .
C7A C 0.3135(3) 1.1062(2) 0.48148(11) 0.0484(9) Uani 1 1 d U . .
H7A H 0.2400 1.0723 0.4658 0.058 Uiso 1 1 calc R A .
C2"A C 0.2705(4) 0.9861(3) 0.15761(12) 0.0597(10) Uani 1 1 d U . .
C17B C 0.2750(4) 0.4980(2) -0.37611(11) 0.0527(9) Uani 1 1 d U . .
C16B C 0.4036(3) 0.5656(2) -0.30342(11) 0.0480(8) Uani 1 1 d U . .
C26A C 0.6110(5) 1.1014(3) 0.53756(17) 0.0522(13) Uani 0.713(3) 1 d PU A 1
H26A H 0.6975 1.0894 0.5222 0.078 Uiso 0.713(3) 1 calc PR A 1
H26B H 0.5427 1.0571 0.5260 0.078 Uiso 0.713(3) 1 calc PR A 1
H26C H 0.6280 1.1061 0.5688 0.078 Uiso 0.713(3) 1 calc PR A 1
C16A C 0.3038(3) 1.1336(2) 0.52738(11) 0.0480(8) Uani 1 1 d U A .
C12B C -0.0546(4) 0.4216(3) -0.30524(13) 0.0647(11) Uani 1 1 d U B .
H12B H -0.1323 0.3920 -0.3209 0.078 Uiso 1 1 calc R . .
C2'B C 0.4806(4) 0.7652(2) 0.02275(12) 0.0564(10) Uani 1 1 d U . .
C7B C 0.4016(3) 0.5859(2) -0.25740(11) 0.0512(9) Uani 1 1 d U B .
H7B H 0.4782 0.6169 -0.2419 0.061 Uiso 1 1 calc R . .
C6'B C 0.2522(4) 0.7163(2) 0.03127(12) 0.0564(10) Uani 1 1 d U . .
C15B C 0.4500(4) 0.6175(3) -0.11529(12) 0.0587(11) Uani 1 1 d U . .
H15B H 0.5371 0.6152 -0.1012 0.070 Uiso 1 1 calc R . .
C2A C 0.5372(4) 0.6587(3) 0.12761(13) 0.0645(11) Uani 1 1 d U . .
H2A H 0.5139 0.6372 0.0975 0.077 Uiso 1 1 calc R . .
C14B C 0.4352(3) 0.5878(2) -0.16047(12) 0.0559(10) Uani 1 1 d U . .
H14B H 0.5119 0.5642 -0.1764 0.067 Uiso 1 1 calc R . .
C31A C 0.8859(4) 1.2857(3) 0.45868(13) 0.0684(11) Uani 1 1 d DU A .
C15A C 0.2999(3) 1.0536(3) 0.33700(11) 0.0559(10) Uani 1 1 d U . .
H15A H 0.2211 1.0582 0.3193 0.067 Uiso 1 1 calc R . .
C11A C 0.6501(4) 1.2789(2) 0.60031(12) 0.0575(10) Uani 1 1 d U A .
H11A H 0.7210 1.3144 0.6164 0.069 Uiso 1 1 calc R . .
C17A C 0.4232(3) 1.2076(2) 0.60062(11) 0.0512(9) Uani 1 1 d U . .
C31B C -0.1696(4) 0.4028(2) -0.23530(13) 0.0690(11) Uani 1 1 d DU . .
C21A C 0.1926(4) 1.1357(3) 0.59858(13) 0.0585(10) Uani 1 1 d U . .
C24D C 0.1895(6) 0.4736(5) -0.3036(2) 0.0450(12) Uani 0.456(3) 1 d PU B 2
C27A C 0.0672(4) 1.1133(3) 0.62237(13) 0.0709(11) Uani 1 1 d DU A .
C12A C 0.7633(4) 1.2796(3) 0.53001(13) 0.0619(11) Uani 1 1 d U A .
H12A H 0.8366 1.3139 0.5455 0.074 Uiso 1 1 calc R . .
C32B C -0.1708(7) 0.3064(4) -0.2498(2) 0.0931(16) Uani 0.842(4) 1 d PU C 1
H32A H -0.1840 0.2886 -0.2817 0.140 Uiso 0.842(4) 1 calc PR C 1
H32B H -0.2465 0.2839 -0.2359 0.140 Uiso 0.842(4) 1 calc PR C 1
H32C H -0.0827 0.2868 -0.2410 0.140 Uiso 0.842(4) 1 calc PR C 1
C13A C 0.6509(3) 1.2056(2) 0.45965(12) 0.0532(10) Uani 1 1 d U A .
H13A H 0.6509 1.1914 0.4286 0.064 Uiso 1 1 calc R . .
C35B C 0.1942(4) 0.6250(3) -0.15812(12) 0.0603(11) Uani 1 1 d U . .
H35B H 0.1067 0.6269 -0.1721 0.072 Uiso 1 1 calc R . .
C9A C 0.3118(4) 1.1839(2) 0.62149(12) 0.0576(10) Uani 1 1 d U A .
H9A H 0.3124 1.1997 0.6525 0.069 Uiso 1 1 calc R . .
C3A C 0.6214(5) 0.6131(2) 0.14924(14) 0.0681(11) Uani 1 1 d U . .
H3A H 0.6543 0.5618 0.1341 0.082 Uiso 1 1 calc R . .
C9B C 0.3871(4) 0.5224(2) -0.39772(12) 0.0560(10) Uani 1 1 d U B .
H9B H 0.3834 0.5103 -0.4287 0.067 Uiso 1 1 calc R . .
C4'B C 0.3506(4) 0.6857(3) -0.04131(12) 0.0619(11) Uani 1 1 d U . .
C6"B C 0.0751(5) 0.7664(3) 0.13635(14) 0.0732(13) Uani 1 1 d U . .
H6"B H 0.0978 0.7958 0.1654 0.088 Uiso 1 1 calc R . .
C10B C 0.1544(4) 0.4554(3) -0.39816(13) 0.0622(11) Uani 1 1 d U B .
H10B H 0.1475 0.4435 -0.4291 0.075 Uiso 1 1 calc R . .
C8B C 0.5107(3) 0.5869(3) -0.32814(12) 0.0574(10) Uani 1 1 d U B .
H8B H 0.5884 0.6172 -0.3129 0.069 Uiso 1 1 calc R . .
C36B C 0.2088(4) 0.6550(3) -0.11267(12) 0.0668(12) Uani 1 1 d U . .
H36B H 0.1319 0.6783 -0.0967 0.080 Uiso 1 1 calc R . .
C23B C 0.2920(6) 0.4999(4) -0.3269(2) 0.0435(12) Uani 0.544(3) 1 d PU B 1
C10A C 0.5442(4) 1.2535(2) 0.62291(12) 0.0585(10) Uani 1 1 d U A .
H10A H 0.5506 1.2664 0.6539 0.070 Uiso 1 1 calc R . .
C2B C 0.6912(5) 0.8991(3) 0.11425(15) 0.0752(13) Uani 1 1 d U . .
H2B H 0.6802 0.9217 0.1445 0.090 Uiso 1 1 calc R . .
C11B C 0.0470(4) 0.4308(3) -0.37547(12) 0.0613(11) Uani 1 1 d U B .
H11B H -0.0301 0.4016 -0.3917 0.074 Uiso 1 1 calc R . .
C5"A C 0.1587(5) 1.0334(3) 0.08568(16) 0.0853(14) Uani 1 1 d U . .
H5"A H 0.1205 1.0481 0.0607 0.102 Uiso 1 1 calc R . .
C6"A C 0.2299(5) 0.9621(3) 0.08152(14) 0.0744(12) Uani 1 1 d U . .
H6"A H 0.2406 0.9288 0.0530 0.089 Uiso 1 1 calc R . .
C23A C 0.4108(4) 1.1996(3) 0.55132(15) 0.0443(10) Uani 0.713(3) 1 d PU A 1
C5'B C 0.2389(4) 0.6799(3) -0.01430(12) 0.0641(11) Uani 1 1 d U . .
H5'B H 0.1554 0.6520 -0.0265 0.077 Uiso 1 1 calc R . .
C6B C 0.6049(4) 0.8158(3) 0.04683(12) 0.0609(11) Uani 1 1 d U . .
C8A C 0.1977(3) 1.1113(3) 0.55191(13) 0.0576(10) Uani 1 1 d U A .
H8A H 0.1238 1.0775 0.5365 0.069 Uiso 1 1 calc R . .
C3'B C 0.4747(4) 0.7287(2) -0.02225(12) 0.0568(10) Uani 1 1 d U . .
H3'B H 0.5518 0.7324 -0.0397 0.068 Uiso 1 1 calc R . .
C4"B C -0.0905(5) 0.6885(4) 0.08354(17) 0.0904(17) Uani 1 1 d U . .
H4"B H -0.1800 0.6641 0.0760 0.109 Uiso 1 1 calc R . .
C4B C 0.8344(5) 0.8793(4) 0.05150(16) 0.0913(16) Uani 1 1 d U . .
H4B H 0.9187 0.8884 0.0385 0.110 Uiso 1 1 calc R . .
C3"A C 0.1972(5) 1.0584(3) 0.16411(15) 0.0766(13) Uani 1 1 d U . .
H3"A H 0.1833 1.0902 0.1928 0.092 Uiso 1 1 calc R . .
C5B C 0.7278(4) 0.8281(3) 0.02634(14) 0.0763(13) Uani 1 1 d U . .
H5B H 0.7394 0.8028 -0.0036 0.092 Uiso 1 1 calc R . .
C3"B C 0.0078(4) 0.6814(3) 0.05155(16) 0.0826(15) Uani 1 1 d U . .
H3"B H -0.0146 0.6528 0.0223 0.099 Uiso 1 1 calc R . .
C4A C 0.6564(5) 0.6451(3) 0.19414(15) 0.0710(12) Uani 1 1 d U . .
H4A H 0.7126 0.6156 0.2097 0.085 Uiso 1 1 calc R . .
C33A C 0.9030(7) 1.3809(4) 0.4722(3) 0.105(2) Uani 0.778(5) 1 d PU A 1
H33A H 0.8165 1.4052 0.4656 0.158 Uiso 0.778(5) 1 calc PR A 1
H33B H 0.9777 1.3985 0.4558 0.158 Uiso 0.778(5) 1 calc PR A 1
H33C H 0.9255 1.3988 0.5036 0.158 Uiso 0.778(5) 1 calc PR A 1
C3B C 0.8141(5) 0.9161(3) 0.09561(15) 0.0834(14) Uani 1 1 d U . .
H3B H 0.8829 0.9521 0.1125 0.100 Uiso 1 1 calc R . .
C33B C -0.3112(5) 0.4324(5) -0.2500(2) 0.0932(18) Uani 0.842(4) 1 d PU C 1
H33D H -0.3132 0.4921 -0.2405 0.140 Uiso 0.842(4) 1 calc PR C 1
H33E H -0.3868 0.4082 -0.2368 0.140 Uiso 0.842(4) 1 calc PR C 1
H33F H -0.3222 0.4155 -0.2819 0.140 Uiso 0.842(4) 1 calc PR C 1
C5"B C -0.0590(5) 0.7311(4) 0.12654(16) 0.0864(16) Uani 1 1 d U . .
H5"B H -0.1257 0.7361 0.1485 0.104 Uiso 1 1 calc R . .
C34B C -0.1548(6) 0.4295(4) -0.18397(19) 0.0935(18) Uani 0.842(4) 1 d PU C 1
H34A H -0.0709 0.4068 -0.1742 0.140 Uiso 0.842(4) 1 calc PR C 1
H34B H -0.2355 0.4090 -0.1713 0.140 Uiso 0.842(4) 1 calc PR C 1
H34C H -0.1490 0.4893 -0.1745 0.140 Uiso 0.842(4) 1 calc PR C 1
C28A C 0.0546(8) 1.0219(5) 0.6150(3) 0.092(2) Uani 0.671(6) 1 d PU A 1
H28A H 0.0480 0.9968 0.5836 0.138 Uiso 0.671(6) 1 calc PR A 1
H28B H -0.0285 1.0073 0.6288 0.138 Uiso 0.671(6) 1 calc PR A 1
H28C H 0.1362 1.0021 0.6278 0.138 Uiso 0.671(6) 1 calc PR A 1
C28D C 0.7576(10) 0.5490(9) -0.3860(4) 0.110(2) Uani 0.469(5) 1 d PU D 1
H28D H 0.7878 0.5787 -0.3564 0.165 Uiso 0.469(5) 1 calc PR D 1
H28E H 0.8321 0.5508 -0.4062 0.165 Uiso 0.469(5) 1 calc PR D 1
H28F H 0.7345 0.4920 -0.3862 0.165 Uiso 0.469(5) 1 calc PR D 1
C4"A C 0.1441(6) 1.0834(3) 0.12727(17) 0.0914(15) Uani 1 1 d U . .
H4"A H 0.0989 1.1338 0.1309 0.110 Uiso 1 1 calc R . .
C30A C 0.0932(7) 1.1521(6) 0.6758(2) 0.097(2) Uani 0.671(6) 1 d PU A 1
H30A H 0.1756 1.1285 0.6860 0.145 Uiso 0.671(6) 1 calc PR A 1
H30B H 0.0127 1.1390 0.6913 0.145 Uiso 0.671(6) 1 calc PR A 1
H30C H 0.1065 1.2115 0.6816 0.145 Uiso 0.671(6) 1 calc PR A 1
C26B C 0.0928(7) 0.6008(4) -0.3080(2) 0.0591(17) Uani 0.544(3) 1 d PU B 1
H26D H 0.0867 0.6035 -0.3387 0.089 Uiso 0.544(3) 1 calc PR B 1
H26E H 0.1535 0.6456 -0.2915 0.089 Uiso 0.544(3) 1 calc PR B 1
H26F H 0.0004 0.6059 -0.2959 0.089 Uiso 0.544(3) 1 calc PR B 1
C26D C 0.2784(8) 0.3926(5) -0.3104(3) 0.0527(19) Uani 0.456(3) 1 d PU B 2
H26G H 0.2303 0.3523 -0.2979 0.079 Uiso 0.456(3) 1 calc PR B 2
H26H H 0.3694 0.4064 -0.2957 0.079 Uiso 0.456(3) 1 calc PR B 2
H26I H 0.2899 0.3698 -0.3417 0.079 Uiso 0.456(3) 1 calc PR B 2
C32A C 1.0178(6) 1.2467(6) 0.4717(2) 0.116(2) Uani 0.778(5) 1 d PDU A 1
H32D H 1.0339 1.2641 0.5035 0.173 Uiso 0.778(5) 1 calc PR A 1
H32E H 1.0970 1.2642 0.4571 0.173 Uiso 0.778(5) 1 calc PR A 1
H32F H 1.0066 1.1871 0.4629 0.173 Uiso 0.778(5) 1 calc PR A 1
C29B C 0.5880(10) 0.6543(7) -0.4243(4) 0.104(2) Uani 0.531(5) 1 d PU D 2
H29A H 0.5062 0.6342 -0.4432 0.155 Uiso 0.531(5) 1 calc PR D 2
H29B H 0.6637 0.6659 -0.4422 0.155 Uiso 0.531(5) 1 calc PR D 2
H29C H 0.5660 0.7045 -0.4029 0.155 Uiso 0.531(5) 1 calc PR D 2
C29A C -0.0574(7) 1.1552(7) 0.6083(3) 0.117(2) Uani 0.671(6) 1 d PU A 1
H29D H -0.0316 1.2119 0.6087 0.175 Uiso 0.671(6) 1 calc PR A 1
H29E H -0.1322 1.1544 0.6285 0.175 Uiso 0.671(6) 1 calc PR A 1
H29F H -0.0885 1.1262 0.5787 0.175 Uiso 0.671(6) 1 calc PR A 1
C30B C 0.6812(10) 0.5100(8) -0.4316(4) 0.108(3) Uani 0.531(5) 1 d PU D 2
H30D H 0.7425 0.4810 -0.4157 0.163 Uiso 0.531(5) 1 calc PR D 2
H30E H 0.7313 0.5247 -0.4553 0.163 Uiso 0.531(5) 1 calc PR D 2
H30F H 0.6009 0.4747 -0.4438 0.163 Uiso 0.531(5) 1 calc PR D 2
F4A F -0.1930(6) 0.8769(3) 0.2162(2) 0.164(2) Uani 0.581(3) 1 d PDU E 2
F3A F -0.1793(7) 0.9909(5) 0.26859(17) 0.190(3) Uani 0.581(3) 1 d PDU E 2
F2B F -0.0248(7) 0.9879(5) 0.26599(19) 0.171(3) Uani 0.419(3) 1 d PDU E 1
F1A F -0.1436(9) 0.9981(3) 0.20145(18) 0.206(3) Uani 0.581(3) 1 d PDU E 2
C30D C 0.6086(12) 0.5593(6) -0.4520(3) 0.107(3) Uani 0.469(5) 1 d PDU D 1
H30G H 0.5946 0.4997 -0.4606 0.161 Uiso 0.469(5) 1 calc PR D 1
H30H H 0.6897 0.5752 -0.4663 0.161 Uiso 0.469(5) 1 calc PR D 1
H30I H 0.5268 0.5853 -0.4608 0.161 Uiso 0.469(5) 1 calc PR D 1
C28B C 0.7626(9) 0.6256(8) -0.3688(4) 0.106(3) Uani 0.531(5) 1 d PU D 2
H28G H 0.7353 0.6744 -0.3473 0.159 Uiso 0.53 1 calc P D 2
H28H H 0.8367 0.6404 -0.3863 0.159 Uiso 0.53 1 calc P D 2
H28I H 0.7956 0.5849 -0.3537 0.159 Uiso 0.53 1 calc P D 2
C29D C 0.6530(13) 0.6840(6) -0.3889(4) 0.112(3) Uani 0.469(5) 1 d PDU D 1
H29G H 0.5661 0.7094 -0.3788 0.167 Uiso 0.469(5) 1 calc PR D 1
H29H H 0.6806 0.7012 -0.4151 0.167 Uiso 0.469(5) 1 calc PR D 1
H29I H 0.7252 0.7011 -0.3659 0.167 Uiso 0.469(5) 1 calc PR D 1
C34A C 0.8613(6) 1.2628(5) 0.40864(19) 0.100(2) Uani 0.778(5) 1 d PDU A 1
H34D H 0.8901 1.2067 0.3968 0.150 Uiso 0.778(5) 1 calc PR A 1
H34E H 0.9154 1.3004 0.3958 0.150 Uiso 0.778(5) 1 calc PR A 1
H34F H 0.7629 1.2667 0.4016 0.150 Uiso 0.778(5) 1 calc PR A 1
B1 B -0.0981(8) 0.9421(5) 0.2304(2) 0.169(2) Uani 0.419(3) 1 d PDU E 1
F1B F -0.0505(8) 0.9616(5) 0.19372(18) 0.194(3) Uani 0.419(3) 1 d PDU E 1
B15A B -0.1256(7) 0.9504(4) 0.2304(2) 0.146(2) Uani 0.581(3) 1 d PDU E 2
F4B F -0.0813(11) 0.8607(3) 0.2266(3) 0.221(3) Uani 0.419(3) 1 d PDU E 1
F3B F -0.2340(5) 0.9596(6) 0.2345(3) 0.214(4) Uani 0.419(3) 1 d PDU E 1
F2A F 0.0112(5) 0.9364(5) 0.2356(3) 0.213(3) Uani 0.581(3) 1 d PDU E 2
C25B C 0.3500(7) 0.4147(4) -0.3233(2) 0.0514(16) Uani 0.544(3) 1 d PU B 1
H25D H 0.2826 0.3709 -0.3367 0.077 Uiso 0.544(3) 1 calc PR B 1
H25E H 0.3660 0.4150 -0.2924 0.077 Uiso 0.544(3) 1 calc PR B 1
H25F H 0.4372 0.4054 -0.3385 0.077 Uiso 0.544(3) 1 calc PR B 1
C23D C 0.2600(7) 0.5384(5) -0.3262(2) 0.0471(13) Uani 0.456(3) 1 d PU B 2
C24B C 0.1536(6) 0.5160(4) -0.3048(2) 0.0466(12) Uani 0.544(3) 1 d PU B 1
C25D C 0.1731(9) 0.6196(5) -0.3199(3) 0.0580(19) Uani 0.456(3) 1 d PU B 2
H25G H 0.2267 0.6615 -0.3297 0.087 Uiso 0.456(3) 1 calc PR B 2
H25H H 0.1530 0.6398 -0.2889 0.087 Uiso 0.456(3) 1 calc PR B 2
H25I H 0.0861 0.6074 -0.3372 0.087 Uiso 0.456(3) 1 calc PR B 2
C26C C 0.4279(15) 1.3061(9) 0.5308(5) 0.065(3) Uani 0.287(3) 1 d PU A 2
H26J H 0.3976 1.3280 0.5607 0.097 Uiso 0.287(3) 1 calc PR A 2
H26K H 0.3470 1.2933 0.5108 0.097 Uiso 0.287(3) 1 calc PR A 2
H26L H 0.4880 1.3467 0.5223 0.097 Uiso 0.287(3) 1 calc PR A 2
C24C C 0.5108(12) 1.2251(8) 0.5290(4) 0.0487(15) Uani 0.287(3) 1 d PU A 2
C23C C 0.4526(11) 1.1618(8) 0.5518(4) 0.0476(15) Uani 0.287(3) 1 d PU A 2
C25C C 0.5446(12) 1.0884(9) 0.5507(4) 0.054(2) Uani 0.287(3) 1 d PU A 2
H25J H 0.4905 1.0446 0.5586 0.081 Uiso 0.287(3) 1 calc PR A 2
H25K H 0.6229 1.1052 0.5715 0.081 Uiso 0.287(3) 1 calc PR A 2
H25L H 0.5790 1.0687 0.5212 0.081 Uiso 0.287(3) 1 calc PR A 2
O43 O 0.0663(9) 1.1301(6) 0.2670(3) 0.141(3) Uani 0.581(3) 1 d PU E 2
H43 H 0.0312 1.0829 0.2585 0.211 Uiso 0.581(3) 1 calc PR E 2
O41 O 0.0817(9) 0.8627(6) -0.0277(3) 0.191(3) Uani 0.75 1 d PU F 1
H41 H 0.0277 0.8305 -0.0452 0.286 Uiso 0.75 1 calc P G 1
O39 O 0.2009(10) 1.3010(9) 0.2296(3) 0.356(6) Uani 0.905(9) 1 d PDU H 2
H39 H 0.1267 1.2738 0.2228 0.534 Uiso 0.905(9) 1 calc PR H 2
C41 C 0.1901(13) 0.8849(6) -0.0499(4) 0.170(4) Uani 0.75 1 d PU F 1
H41A H 0.1653 0.8729 -0.0811 0.255 Uiso 0.75 1 calc PR F 1
H41B H 0.2715 0.8542 -0.0453 0.255 Uiso 0.75 1 calc PR F 1
H41C H 0.2110 0.9436 -0.0390 0.255 Uiso 0.75 1 calc PR F 1
O40 O 0.1560(11) 0.4151(5) 0.0508(3) 0.407(4) Uani 0.905(9) 1 d PDU . .
O50 O 0.6703(15) 0.5745(12) 0.0152(6) 0.295(8) Uani 0.488(8) 1 d PGU I 1
H50A H 0.5824 0.5679 0.0088 0.443 Uiso 0.488(8) 1 d PG I 1
H50B H 0.7216 0.5333 0.0046 0.443 Uiso 0.488(8) 1 d PG I 1
C47 C 0.3977(9) 0.5363(12) 0.0318(5) 0.252(6) Uani 0.512(8) 1 d PDU I -2
H47A H 0.3449 0.4967 0.0089 0.378 Uiso 0.512(8) 1 calc PR I -2
H47B H 0.3650 0.5914 0.0332 0.378 Uiso 0.512(8) 1 calc PR I -2
H47C H 0.3849 0.5229 0.0601 0.378 Uiso 0.512(8) 1 calc PR I -2
C39 C 0.2838(11) 1.2950(11) 0.1896(3) 0.317(7) Uani 0.905(9) 1 d PDU H 2
H39A H 0.2312 1.2627 0.1640 0.476 Uiso 0.905(9) 1 calc PR H 2
H39B H 0.3708 1.2684 0.1930 0.476 Uiso 0.905(9) 1 calc PR H 2
H39C H 0.3035 1.3500 0.1856 0.476 Uiso 0.905(9) 1 calc PR H 2
C43 C -0.0036(14) 1.1725(9) 0.3018(5) 0.178(5) Uani 0.581(3) 1 d PU E 2
H43A H -0.0372 1.2229 0.2956 0.267 Uiso 0.581(3) 1 calc PR E 2
H43B H 0.0584 1.1860 0.3278 0.267 Uiso 0.581(3) 1 calc PR E 2
H43C H -0.0822 1.1389 0.3071 0.267 Uiso 0.581(3) 1 calc PR E 2
C33C C 0.9925(12) 1.3375(11) 0.4921(5) 0.085(3) Uani 0.222(5) 1 d PDU A 2
H33G H 0.9481 1.3857 0.5094 0.127 Uiso 0.222(5) 1 calc PR A 2
H33H H 1.0695 1.3548 0.4766 0.127 Uiso 0.222(5) 1 calc PR A 2
H33I H 1.0274 1.3046 0.5116 0.127 Uiso 0.222(5) 1 calc PR A 2
C34C C 0.8237(19) 1.3218(9) 0.4231(4) 0.101(3) Uani 0.222(5) 1 d PDU A 2
H34G H 0.7278 1.3017 0.4166 0.152 Uiso 0.222(5) 1 calc PR A 2
H34H H 0.8772 1.3054 0.3966 0.152 Uiso 0.222(5) 1 calc PR A 2
H34I H 0.8260 1.3816 0.4330 0.152 Uiso 0.222(5) 1 calc PR A 2
C32C C 0.9619(14) 1.2105(7) 0.4346(7) 0.099(4) Uani 0.222(5) 1 d PDU A 2
H32G H 0.9569 1.1683 0.4511 0.148 Uiso 0.222(5) 1 calc PR A 2
H32H H 1.0589 1.2258 0.4317 0.148 Uiso 0.222(5) 1 calc PR A 2
H32I H 0.9186 1.1894 0.4055 0.148 Uiso 0.222(5) 1 calc PR A 2
O49A O 0.5644(15) 1.1938(7) 0.2953(5) 0.227(4) Uani 0.557(9) 1 d PU J 1
C30C C 0.0333(17) 1.1654(11) 0.6675(3) 0.145(3) Uani 0.329(6) 1 d PDU A 2
H30J H -0.0357 1.1361 0.6807 0.218 Uiso 0.329(6) 1 calc PR A 2
H30K H -0.0037 1.2174 0.6646 0.218 Uiso 0.329(6) 1 calc PR A 2
H30L H 0.1175 1.1759 0.6862 0.218 Uiso 0.329(6) 1 calc PR A 2
C29C C -0.0652(9) 1.0874(12) 0.5922(4) 0.100(4) Uani 0.329(6) 1 d PDU A 2
H29J H -0.0801 1.1272 0.5746 0.150 Uiso 0.329(6) 1 calc PR A 2
H29K H -0.1455 1.0854 0.6102 0.150 Uiso 0.329(6) 1 calc PR A 2
H29L H -0.0531 1.0332 0.5728 0.150 Uiso 0.329(6) 1 calc PR A 2
C28C C 0.0817(16) 1.0285(5) 0.6314(5) 0.107(3) Uani 0.329(6) 1 d PDU A 2
H28J H 0.0817 0.9871 0.6037 0.161 Uiso 0.329(6) 1 calc PR A 2
H28K H 0.0040 1.0172 0.6486 0.161 Uiso 0.329(6) 1 calc PR A 2
H28L H 0.1687 1.0271 0.6478 0.161 Uiso 0.329(6) 1 calc PR A 2
O49B O 0.4737(16) 1.1865(7) 0.2509(7) 0.212(4) Uani 0.443(9) 1 d PU J 1
C40 C 0.0527(14) 0.4812(6) 0.0675(5) 0.392(6) Uani 0.905(9) 1 d PDU . .
H40A H -0.0364 0.4660 0.0518 0.589 Uiso 0.905(9) 1 calc PR . .
H40B H 0.0870 0.5333 0.0625 0.589 Uiso 0.905(9) 1 calc PR . .
H40C H 0.0410 0.4870 0.0988 0.589 Uiso 0.905(9) 1 calc PR . .
C33D C -0.2675(15) 0.3462(11) -0.2683(6) 0.085(3) Uani 0.158(4) 1 d PDU C 2
H33J H -0.3143 0.3775 -0.2865 0.128 Uiso 0.158(4) 1 calc PR C 2
H33K H -0.3364 0.3215 -0.2528 0.128 Uiso 0.158(4) 1 calc PR C 2
H33L H -0.2149 0.3030 -0.2868 0.128 Uiso 0.158(4) 1 calc PR C 2
C32D C -0.1085(19) 0.3412(7) -0.2117(5) 0.081(3) Uani 0.158(4) 1 d PDU C 2
H32J H -0.0718 0.2952 -0.2332 0.121 Uiso 0.158(4) 1 calc PR C 2
H32K H -0.1809 0.3210 -0.1955 0.121 Uiso 0.158(4) 1 calc PR C 2
H32L H -0.0338 0.3680 -0.1913 0.121 Uiso 0.158(4) 1 calc PR C 2
C34D C -0.223(2) 0.4849(7) -0.2088(8) 0.0931(16) Uani 0.158(4) 1 d PDU C 2
H34J H -0.1569 0.5087 -0.1848 0.140 Uiso 0.158(4) 1 calc PR C 2
H34K H -0.3128 0.4756 -0.1969 0.140 Uiso 0.158(4) 1 calc PR C 2
H34L H -0.2332 0.5225 -0.2280 0.140 Uiso 0.158(4) 1 calc PR C 2
Cl1 Cl -0.1670(8) 0.7275(5) -0.0864(2) 0.232(3) Uani 0.496(5) 1 d PU K 1
O42 O 0.776(2) 1.1661(6) 0.1885(5) 0.511(8) Uani 0.75 1 d PDU L 1
H42 H 0.7141 1.2001 0.1891 0.767 Uiso 0.75 1 calc PR L 1
O44 O 0.546(2) 1.1514(16) 0.1523(3) 0.252(7) Uani 0.33 1 d PDU M 2
H44 H 0.4806 1.1688 0.1683 0.378 Uiso 0.33 1 calc PR M 2
O51 O 0.078(3) 0.9365(17) -0.0145(7) 0.172(9) Uani 0.25 1 d PU N 2
C42 C 0.718(2) 1.0935(7) 0.2013(6) 0.469(10) Uani 0.75 1 d PDU L 1
H42A H 0.6186 1.0996 0.2056 0.704 Uiso 0.75 1 calc PR L 1
H42B H 0.7638 1.0885 0.2286 0.704 Uiso 0.75 1 calc PR L 1
H42C H 0.7332 1.0443 0.1782 0.704 Uiso 0.75 1 calc PR L 1
C44 C 0.500(2) 1.137(2) 0.1059(4) 0.259(10) Uani 0.33 1 d PDU M 2
H44A H 0.5424 1.1791 0.0931 0.388 Uiso 0.33 1 calc PR M 2
H44B H 0.3993 1.1399 0.1039 0.388 Uiso 0.33 1 calc PR M 2
H44C H 0.5282 1.0830 0.0898 0.388 Uiso 0.33 1 calc PR M 2
O45 O 0.640(4) 1.1409(6) 0.2615(5) 0.244(11) Uani 0.25 1 d PDU O 2
H45 H 0.6791 1.1509 0.2864 0.366 Uiso 0.25 1 calc PR O 2
C45 C 0.653(6) 1.2142(7) 0.2432(6) 0.244(11) Uani 0.25 1 d PDU O 2
H45A H 0.7441 1.2163 0.2308 0.366 Uiso 0.25 1 calc PR O 2
H45B H 0.6414 1.2636 0.2665 0.366 Uiso 0.25 1 calc PR O 2
H45C H 0.5811 1.2110 0.2203 0.366 Uiso 0.25 1 calc PR O 2
O48 O 0.5000 1.0000 0.0000 0.776(10) Uani 1 2 d S . .
H48A H 0.5586 0.9775 -0.0209 1.164 Uiso 1 1 d . . .
H48B H 0.4213 0.9609 -0.0098 1.164 Uiso 1 1 d . . .
B2 B -0.1499(7) 0.7142(4) -0.08874(17) 0.207(2) Uani 0.504(5) 1 d PDU K 2
F7B F -0.1710(12) 0.6368(4) -0.1150(3) 0.223(6) Uani 0.252(2) 1 d PDU K 3
F5A F -0.2751(4) 0.7538(4) -0.0864(2) 0.183(3) Uani 0.504(5) 1 d PDU K 2
F6A F -0.0585(7) 0.7660(5) -0.0603(3) 0.179(3) Uani 0.252(2) 1 d PDU K 2
F7A F -0.1718(12) 0.6456(4) -0.0728(3) 0.244(3) Uani 0.252(2) 1 d PDU . 2
F8B F -0.0580(8) 0.7548(5) -0.1096(3) 0.220(6) Uani 0.252(2) 1 d PDU K 3
F6B F -0.0986(10) 0.7131(7) -0.04924(19) 0.218(6) Uani 0.252(2) 1 d PDU K 3
F8A F -0.1045(10) 0.6940(7) -0.12924(19) 0.188(4) Uani 0.252(2) 1 d PDU K 2
O46 O 0.4735(17) 1.1793(9) 0.2023(4) 0.170(5) Uani 0.25 1 d PDU P 3
H46 H 0.5118 1.1363 0.2044 0.255 Uiso 0.25 1 calc PR P 3
C46 C 0.534(3) 1.2094(13) 0.1664(5) 0.224(9) Uani 0.25 1 d PDU P 3
H46A H 0.5487 1.2688 0.1757 0.336 Uiso 0.25 1 calc PR P 3
H46B H 0.4712 1.1955 0.1407 0.336 Uiso 0.25 1 calc PR P 3
H46C H 0.6229 1.1836 0.1591 0.336 Uiso 0.25 1 calc PR P 3
O47 O 0.5466(10) 0.5332(12) 0.0217(5) 0.310(7) Uani 0.512(8) 1 d PDU I -2
H47 H 0.5556 0.5073 -0.0042 0.464 Uiso 0.512(8) 1 calc PR I -2
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'
Cl Cl 0.1484 0.1585 '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'
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'
Zn Zn 0.2839 1.4301 '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
N1'A Zn1 N1A 75.47(12) .
N1'A Zn1 N1"A 75.97(13) .
N1'A Zn1 N1B 102.99(13) .
N1'A Zn1 N1"B 104.24(13) .
N1"A Zn1 N1A 151.43(11) .
N1"A Zn1 N1B 96.92(15) .
N1"A Zn1 N1"B 88.33(14) .
N1B Zn1 N1A 90.10(14) .
N1B Zn1 N1"B 152.73(12) .
N1'B Zn1 N1'A 179.80(15) .
N1'B Zn1 N1A 104.55(13) .
N1'B Zn1 N1"A 104.01(13) .
N1'B Zn1 N1B 76.81(13) .
N1'B Zn1 N1"B 75.96(13) .
N1"B Zn1 N1A 98.01(14) .
C6'A N1'A Zn1 119.1(3) .
C6'A N1'A C2'A 121.4(3) .
C2'A N1'A Zn1 119.5(2) .
C6A N1A Zn1 115.1(2) .
C2A N1A Zn1 125.5(3) .
C2A N1A C6A 118.4(4) .
C2"A N1"A Zn1 116.0(3) .
C2"A N1"A C6"A 116.5(4) .
C6"A N1"A Zn1 127.4(3) .
C2B N1B Zn1 127.5(3) .
C2B N1B C6B 118.2(4) .
C6B N1B Zn1 114.3(3) .
C2'B N1'B Zn1 119.8(2) .
C2'B N1'B C6'B 120.6(3) .
C6'B N1'B Zn1 119.5(3) .
C2"B N1"B Zn1 114.7(3) .
C6"B N1"B Zn1 126.6(3) .
C6"B N1"B C2"B 118.5(4) .
C21B C27B C29B 109.5(5) .
C21B C27B C30D 113.6(5) .
C21B C27B C28B 112.0(5) .
C21B C27B C29D 108.8(5) .
C28D C27B C21B 107.0(7) .
C28D C27B C30D 110.2(7) .
C28D C27B C29D 110.9(8) .
C29B C27B C28B 107.1(7) .
C30B C27B C21B 109.2(6) .
C30B C27B C29B 112.5(7) .
C30B C27B C28B 106.5(6) .
C29D C27B C30D 106.4(7) .
N1'A C6'A C5'A 120.5(4) .
N1'A C6'A C2"A 114.8(3) .
C5'A C6'A C2"A 124.7(4) .
C19B C20B C37B 121.7(3) .
C7B C20B C37B 118.6(3) .
C7B C20B C19B 119.7(3) .
C4'A C3'A H3'A 120.1 .
C4'A C3'A C2'A 119.9(4) .
C2'A C3'A H3'A 120.1 .
C3'A C4'A C5'A 118.4(3) .
C3'A C4'A C38A 121.1(4) .
C5'A C4'A C38A 120.4(3) .
C9B C21B C27B 119.8(3) .
C8B C21B C27B 122.0(3) .
C8B C21B C9B 118.2(4) .
N1'A C2'A C3'A 120.2(3) .
N1'A C2'A C6A 115.0(3) .
C3'A C2'A C6A 124.7(4) .
H25A C25A H25B 109.5 .
H25A C25A H25C 109.5 .
H25B C25A H25C 109.5 .
C23A C25A H25A 109.5 .
C23A C25A H25B 109.5 .
C23A C25A H25C 109.5 .
C14B C37B C20B 120.3(3) .
C35B C37B C20B 122.7(3) .
C35B C37B C14B 117.0(3) .
C37A C14A H14A 119.5 .
C15A C14A H14A 119.5 .
C15A C14A C37A 121.0(3) .
C13B C22B C31B 122.4(4) .
C12B C22B C13B 118.2(4) .
C12B C22B C31B 119.4(3) .
N1A C6A C2'A 114.1(3) .
N1A C6A C5A 121.8(3) .
C5A C6A C2'A 124.1(3) .
C19A C20A C37A 120.7(3) .
C7A C20A C37A 119.2(3) .
C7A C20A C19A 120.1(3) .
C12B C18B C24D 115.9(4) .
C12B C18B C11B 124.8(3) .
C12B C18B C24B 119.4(4) .
C11B C18B C24D 116.8(4) .
C11B C18B C24B 114.3(4) .
C14A C37A C20A 121.1(3) .
C35A C37A C14A 118.1(3) .
C35A C37A C20A 120.4(3) .
C6'A C5'A C4'A 119.6(4) .
C6'A C5'A H5'A 120.2 .
C4'A C5'A H5'A 120.2 .
C37A C35A H35A 119.6 .
C36A C35A C37A 120.9(3) .
C36A C35A H35A 119.6 .
C22B C13B H13B 118.6 .
C19B C13B C22B 122.7(4) .
C19B C13B H13B 118.6 .
N1"B C2"B C6'B 114.8(3) .
N1"B C2"B C3"B 121.1(4) .
C3"B C2"B C6'B 124.0(4) .
C36A C38A C4'A 120.7(3) .
C15A C38A C4'A 120.7(3) .
C15A C38A C36A 118.6(3) .
C15B C38B C4'B 122.2(3) .
C15B C38B C36B 117.5(3) .
C36B C38B C4'B 120.2(3) .
C20B C19B C24D 116.2(4) .
C20B C19B C24B 114.6(4) .
C13B C19B C20B 125.2(3) .
C13B C19B C24D 115.4(4) .
C13B C19B C24B 119.0(4) .
C35A C36A C38A 120.9(4) .
C35A C36A H36A 119.5 .
C38A C36A H36A 119.5 .
C6A C5A H5A 120.0 .
C4A C5A C6A 120.0(4) .
C4A C5A H5A 120.0 .
C11A C18A C24A 115.2(4) .
C11A C18A C24C 113.5(5) .
C12A C18A C24A 119.4(3) .
C12A C18A C11A 124.6(3) .
C12A C18A C24C 118.1(6) .
C18A C24A C19A 112.1(4) .
C18A C24A C26A 108.0(4) .
C19A C24A C26A 108.1(4) .
C23A C24A C18A 109.1(3) .
C23A C24A C19A 109.8(4) .
C23A C24A C26A 109.7(4) .
C12A C22A C31A 120.2(3) .
C12A C22A C13A 118.2(4) .
C13A C22A C31A 121.5(3) .
C20A C19A C24A 115.0(3) .
C20A C19A C24C 114.0(5) .
C13A C19A C20A 125.4(3) .
C13A C19A C24A 118.3(3) .
C13A C19A C24C 117.5(5) .
C20A C7A H7A 117.7 .
C20A C7A C16A 124.7(3) .
C16A C7A H7A 117.7 .
N1"A C2"A C6'A 113.8(4) .
N1"A C2"A C3"A 122.3(4) .
C3"A C2"A C6'A 123.9(4) .
C9B C17B C10B 123.6(4) .
C9B C17B C23B 119.2(4) .
C9B C17B C23D 118.8(4) .
C10B C17B C23B 115.8(4) .
C10B C17B C23D 115.5(4) .
C7B C16B C23B 115.1(4) .
C7B C16B C23D 113.9(4) .
C8B C16B C7B 125.2(3) .
C8B C16B C23B 118.5(4) .
C8B C16B C23D 118.9(4) .
C24A C26A H26A 109.5 .
C24A C26A H26B 109.5 .
C24A C26A H26C 109.5 .
H26A C26A H26B 109.5 .
H26A C26A H26C 109.5 .
H26B C26A H26C 109.5 .
C7A C16A C23A 117.0(3) .
C7A C16A C23C 112.5(5) .
C8A C16A C7A 125.1(3) .
C8A C16A C23A 117.6(3) .
C8A C16A C23C 118.1(6) .
C22B C12B H12B 118.1 .
C18B C12B C22B 123.8(3) .
C18B C12B H12B 118.1 .
N1'B C2'B C6B 114.2(3) .
N1'B C2'B C3'B 121.7(3) .
C3'B C2'B C6B 124.0(4) .
C20B C7B H7B 117.5 .
C16B C7B C20B 125.0(3) .
C16B C7B H7B 117.5 .
N1'B C6'B C2"B 115.0(3) .
N1'B C6'B C5'B 120.1(4) .
C5'B C6'B C2"B 124.8(4) .
C38B C15B H15B 119.4 .
C14B C15B C38B 121.1(3) .
C14B C15B H15B 119.4 .
N1A C2A H2A 118.7 .
N1A C2A C3A 122.6(4) .
C3A C2A H2A 118.7 .
C37B C14B H14B 119.3 .
C15B C14B C37B 121.4(3) .
C15B C14B H14B 119.3 .
C22A C31A C33A 110.9(4) .
C32A C31A C22A 106.6(5) .
C32A C31A C33A 110.0(5) .
C32A C31A C34A 110.8(4) .
C34A C31A C22A 112.7(4) .
C34A C31A C33A 105.9(6) .
C33C C31A C22A 109.8(7) .
C34C C31A C22A 108.2(8) .
C34C C31A C33C 119.3(10) .
C34C C31A C32C 105.3(10) .
C32C C31A C22A 107.8(7) .
C32C C31A C33C 106.0(9) .
C14A C15A C38A 120.5(3) .
C14A C15A H15A 119.8 .
C38A C15A H15A 119.8 .
C18A C11A H11A 118.4 .
C10A C11A C18A 123.2(3) .
C10A C11A H11A 118.4 .
C9A C17A C10A 124.4(3) .
C9A C17A C23A 118.8(3) .
C9A C17A C23C 120.4(5) .
C10A C17A C23A 115.8(4) .
C10A C17A C23C 112.2(5) .
C22B C31B C32B 108.3(4) .
C22B C31B C33B 109.7(4) .
C22B C31B C34B 113.3(4) .
C33B C31B C32B 108.4(4) .
C33B C31B C34B 108.7(4) .
C34B C31B C32B 108.4(5) .
C33D C31B C22B 111.2(8) .
C33D C31B C32D 100.0(10) .
C33D C31B C34D 118.8(11) .
C32D C31B C22B 107.7(8) .
C32D C31B C34D 120.3(11) .
C34D C31B C22B 98.6(8) .
C9A C21A C27A 122.7(4) .
C8A C21A C27A 121.0(3) .
C8A C21A C9A 116.2(4) .
C18B C24D C26D 106.8(5) .
C18B C24D C23D 106.0(6) .
C19B C24D C18B 112.9(5) .
C19B C24D C26D 112.3(6) .
C19B C24D C23D 107.9(5) .
C23D C24D C26D 110.8(6) .
C21A C27A C30A 108.8(4) .
C21A C27A C30C 120.3(7) .
C21A C27A C29C 113.8(6) .
C21A C27A C28C 110.8(7) .
C28A C27A C21A 109.3(4) .
C28A C27A C30A 107.4(6) .
C28A C27A C29A 116.4(6) .
C29A C27A C21A 107.9(5) .
C29A C27A C30A 106.8(5) .
C30C C27A C29C 112.2(8) .
C30C C27A C28C 101.8(10) .
C28C C27A C29C 93.7(10) .
C18A C12A C22A 122.9(3) .
C18A C12A H12A 118.5 .
C22A C12A H12A 118.5 .
C31B C32B H32A 109.5 .
C31B C32B H32B 109.5 .
C31B C32B H32C 109.5 .
H32A C32B H32B 109.5 .
H32A C32B H32C 109.5 .
H32B C32B H32C 109.5 .
C22A C13A H13A 118.2 .
C19A C13A C22A 123.6(3) .
C19A C13A H13A 118.2 .
C37B C35B H35B 119.1 .
C36B C35B C37B 121.7(3) .
C36B C35B H35B 119.1 .
C17A C9A C21A 123.7(4) .
C17A C9A H9A 118.1 .
C21A C9A H9A 118.1 .
C2A C3A H3A 120.6 .
C2A C3A C4A 118.8(4) .
C4A C3A H3A 120.6 .
C21B C9B H9B 118.8 .
C17B C9B C21B 122.4(4) .
C17B C9B H9B 118.8 .
C5'B C4'B C38B 120.6(3) .
C5'B C4'B C3'B 119.1(3) .
C3'B C4'B C38B 120.1(4) .
N1"B C6"B H6"B 118.7 .
N1"B C6"B C5"B 122.5(4) .
C5"B C6"B H6"B 118.7 .
C17B C10B H10B 119.1 .
C11B C10B C17B 121.7(4) .
C11B C10B H10B 119.1 .
C21B C8B H8B 118.1 .
C16B C8B C21B 123.8(3) .
C16B C8B H8B 118.1 .
C38B C36B H36B 119.4 .
C35B C36B C38B 121.3(4) .
C35B C36B H36B 119.4 .
C17B C23B C16B 111.5(5) .
C17B C23B C25B 107.6(5) .
C16B C23B C25B 105.7(5) .
C24B C23B C17B 110.1(5) .
C24B C23B C16B 110.3(4) .
C24B C23B C25B 111.6(6) .
C11A C10A C17A 122.0(3) .
C11A C10A H10A 119.0 .
C17A C10A H10A 119.0 .
N1B C2B H2B 118.6 .
N1B C2B C3B 122.9(4) .
C3B C2B H2B 118.6 .
C18B C11B H11B 118.4 .
C10B C11B C18B 123.1(3) .
C10B C11B H11B 118.4 .
C6"A C5"A H5"A 120.7 .
C6"A C5"A C4"A 118.6(5) .
C4"A C5"A H5"A 120.7 .
N1"A C6"A H6"A 118.0 .
C5"A C6"A N1"A 124.0(4) .
C5"A C6"A H6"A 118.0 .
C24A C23A C25A 109.0(4) .
C16A C23A C25A 106.0(4) .
C16A C23A C24A 110.4(3) .
C17A C23A C25A 106.8(4) .
C17A C23A C24A 110.4(4) .
C17A C23A C16A 113.9(4) .
C6'B C5'B H5'B 120.2 .
C4'B C5'B C6'B 119.6(4) .
C4'B C5'B H5'B 120.2 .
N1B C6B C2'B 114.8(3) .
N1B C6B C5B 122.0(4) .
C5B C6B C2'B 123.3(3) .
C16A C8A C21A 124.8(3) .
C16A C8A H8A 117.6 .
C21A C8A H8A 117.6 .
C2'B C3'B C4'B 118.8(4) .
C2'B C3'B H3'B 120.6 .
C4'B C3'B H3'B 120.6 .
C3"B C4"B H4"B 119.6 .
C3"B C4"B C5"B 120.8(5) .
C5"B C4"B H4"B 119.6 .
C5B C4B H4B 120.2 .
C3B C4B H4B 120.2 .
C3B C4B C5B 119.6(5) .
C2"A C3"A H3"A 120.5 .
C2"A C3"A C4"A 119.0(4) .
C4"A C3"A H3"A 120.5 .
C6B C5B C4B 118.4(4) .
C6B C5B H5B 120.8 .
C4B C5B H5B 120.8 .
C2"B C3"B H3"B 120.4 .
C4"B C3"B C2"B 119.2(4) .
C4"B C3"B H3"B 120.4 .
C5A C4A C3A 118.3(4) .
C5A C4A H4A 120.8 .
C3A C4A H4A 120.8 .
C31A C33A H33A 109.5 .
C31A C33A H33B 109.5 .
C31A C33A H33C 109.5 .
H33A C33A H33B 109.5 .
H33A C33A H33C 109.5 .
H33B C33A H33C 109.5 .
C2B C3B C4B 118.9(4) .
C2B C3B H3B 120.5 .
C4B C3B H3B 120.5 .
C31B C33B H33D 109.5 .
C31B C33B H33E 109.5 .
C31B C33B H33F 109.5 .
H33D C33B H33E 109.5 .
H33D C33B H33F 109.5 .
H33E C33B H33F 109.5 .
C6"B C5"B H5"B 121.1 .
C4"B C5"B C6"B 117.8(5) .
C4"B C5"B H5"B 121.1 .
C31B C34B H34A 109.5 .
C31B C34B H34B 109.5 .
C31B C34B H34C 109.5 .
H34A C34B H34B 109.5 .
H34A C34B H34C 109.5 .
H34B C34B H34C 109.5 .
C27A C28A H28A 109.5 .
C27A C28A H28B 109.5 .
C27A C28A H28C 109.5 .
H28A C28A H28B 109.5 .
H28A C28A H28C 109.5 .
H28B C28A H28C 109.5 .
C27B C28D H28D 109.5 .
C27B C28D H28E 109.5 .
C27B C28D H28F 109.5 .
H28D C28D H28E 109.5 .
H28D C28D H28F 109.5 .
H28E C28D H28F 109.5 .
C5"A C4"A C3"A 119.5(5) .
C5"A C4"A H4"A 120.2 .
C3"A C4"A H4"A 120.2 .
C27A C30A H30A 109.5 .
C27A C30A H30B 109.5 .
C27A C30A H30C 109.5 .
H30A C30A H30B 109.5 .
H30A C30A H30C 109.5 .
H30B C30A H30C 109.5 .
H26D C26B H26E 109.5 .
H26D C26B H26F 109.5 .
H26E C26B H26F 109.5 .
C24B C26B H26D 109.5 .
C24B C26B H26E 109.5 .
C24B C26B H26F 109.5 .
C24D C26D H26G 109.5 .
C24D C26D H26H 109.5 .
C24D C26D H26I 109.5 .
H26G C26D H26H 109.5 .
H26G C26D H26I 109.5 .
H26H C26D H26I 109.5 .
C31A C32A H32D 109.5 .
C31A C32A H32E 109.5 .
C31A C32A H32F 109.5 .
H32D C32A H32E 109.5 .
H32D C32A H32F 109.5 .
H32E C32A H32F 109.5 .
C27B C29B H29A 109.5 .
C27B C29B H29B 109.5 .
C27B C29B H29C 109.5 .
H29A C29B H29B 109.5 .
H29A C29B H29C 109.5 .
H29B C29B H29C 109.5 .
C27A C29A H29D 109.5 .
C27A C29A H29E 109.5 .
C27A C29A H29F 109.5 .
H29D C29A H29E 109.5 .
H29D C29A H29F 109.5 .
H29E C29A H29F 109.5 .
C27B C30B H30D 109.5 .
C27B C30B H30E 109.5 .
C27B C30B H30F 109.5 .
H30D C30B H30E 109.5 .
H30D C30B H30F 109.5 .
H30E C30B H30F 109.5 .
C27B C30D H30G 109.5 .
C27B C30D H30H 109.5 .
C27B C30D H30I 109.5 .
H30G C30D H30H 109.5 .
H30G C30D H30I 109.5 .
H30H C30D H30I 109.5 .
C27B C28B H28G 109.5 .
C27B C28B H28H 109.5 .
C27B C28B H28I 109.5 .
H28G C28B H28H 109.5 .
H28G C28B H28I 109.5 .
H28H C28B H28I 109.5 .
C27B C29D H29G 109.5 .
C27B C29D H29H 109.5 .
C27B C29D H29I 109.5 .
H29G C29D H29H 109.5 .
H29G C29D H29I 109.5 .
H29H C29D H29I 109.5 .
C31A C34A H34D 109.5 .
C31A C34A H34E 109.5 .
C31A C34A H34F 109.5 .
H34D C34A H34E 109.5 .
H34D C34A H34F 109.5 .
H34E C34A H34F 109.5 .
F1B B1 F2B 108.7(7) .
F4B B1 F2B 110.9(8) .
F4B B1 F1B 108.5(7) .
F3B B1 F2B 109.1(7) .
F3B B1 F1B 109.7(8) .
F3B B1 F4B 109.9(8) .
F4A B15A F3A 109.2(7) .
F4A B15A F1A 111.1(6) .
F4A B15A F2A 107.9(7) .
F3A B15A F1A 106.9(7) .
F3A B15A F2A 111.5(7) .
F2A B15A F1A 110.3(8) .
C23B C25B H25D 109.5 .
C23B C25B H25E 109.5 .
C23B C25B H25F 109.5 .
H25D C25B H25E 109.5 .
H25D C25B H25F 109.5 .
H25E C25B H25F 109.5 .
C17B C23D C24D 109.0(5) .
C17B C23D C25D 110.4(6) .
C16B C23D C17B 110.9(5) .
C16B C23D C24D 108.7(6) .
C16B C23D C25D 106.0(6) .
C24D C23D C25D 111.7(6) .
C18B C24B C19B 110.8(5) .
C18B C24B C26B 107.1(5) .
C19B C24B C26B 109.1(5) .
C23B C24B C18B 108.3(4) .
C23B C24B C19B 108.8(5) .
C23B C24B C26B 112.7(6) .
C23D C25D H25G 109.5 .
C23D C25D H25H 109.5 .
C23D C25D H25I 109.5 .
H25G C25D H25H 109.5 .
H25G C25D H25I 109.5 .
H25H C25D H25I 109.5 .
H26J C26C H26K 109.5 .
H26J C26C H26L 109.5 .
H26K C26C H26L 109.5 .
C24C C26C H26J 109.5 .
C24C C26C H26K 109.5 .
C24C C26C H26L 109.5 .
C19A C24C C18A 107.7(7) .
C26C C24C C18A 106.0(9) .
C26C C24C C19A 112.5(10) .
C23C C24C C18A 104.7(9) .
C23C C24C C19A 106.4(9) .
C23C C24C C26C 118.8(11) .
C17A C23C C16A 106.9(7) .
C24C C23C C16A 104.6(9) .
C24C C23C C17A 107.7(9) .
C24C C23C C25C 114.9(10) .
C25C C23C C16A 111.6(9) .
C25C C23C C17A 110.6(10) .
C23C C25C H25J 109.5 .
C23C C25C H25K 109.5 .
C23C C25C H25L 109.5 .
H25J C25C H25K 109.5 .
H25J C25C H25L 109.5 .
H25K C25C H25L 109.5 .
C43 O43 H43 109.5 .
C41 O41 H41 109.5 .
C39 O39 H39 109.5 .
O41 C41 H41A 109.5 .
O41 C41 H41B 109.5 .
O41 C41 H41C 109.5 .
H41A C41 H41B 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
F7A O40 C40 118.4(11) 2_565
H50A O50 H50B 116.6 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
O47 C47 H47A 109.5 .
O47 C47 H47B 109.5 .
O47 C47 H47C 109.5 .
O39 C39 H39A 109.5 .
O39 C39 H39B 109.5 .
O39 C39 H39C 109.5 .
H39A C39 H39B 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
O43 C43 H43A 109.5 .
O43 C43 H43B 109.5 .
O43 C43 H43C 109.5 .
H43A C43 H43B 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C31A C33C H33G 109.5 .
C31A C33C H33H 109.5 .
C31A C33C H33I 109.5 .
H33G C33C H33H 109.5 .
H33G C33C H33I 109.5 .
H33H C33C H33I 109.5 .
C31A C34C H34G 109.5 .
C31A C34C H34H 109.5 .
C31A C34C H34I 109.5 .
H34G C34C H34H 109.5 .
H34G C34C H34I 109.5 .
H34H C34C H34I 109.5 .
C31A C32C H32G 109.5 .
C31A C32C H32H 109.5 .
C31A C32C H32I 109.5 .
H32G C32C H32H 109.5 .
H32G C32C H32I 109.5 .
H32H C32C H32I 109.5 .
C27A C30C H30J 109.5 .
C27A C30C H30K 109.5 .
C27A C30C H30L 109.5 .
H30J C30C H30K 109.5 .
H30J C30C H30L 109.5 .
H30K C30C H30L 109.5 .
C27A C29C H29J 109.5 .
C27A C29C H29K 109.5 .
C27A C29C H29L 109.5 .
H29J C29C H29K 109.5 .
H29J C29C H29L 109.5 .
H29K C29C H29L 109.5 .
C27A C28C H28J 109.5 .
C27A C28C H28K 109.5 .
C27A C28C H28L 109.5 .
H28J C28C H28K 109.5 .
H28J C28C H28L 109.5 .
H28K C28C H28L 109.5 .
O40 C40 H40A 109.5 .
O40 C40 H40B 109.5 .
O40 C40 H40C 109.5 .
H40A C40 H40B 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C31B C33D H33J 109.5 .
C31B C33D H33K 109.5 .
C31B C33D H33L 109.5 .
H33J C33D H33K 109.5 .
H33J C33D H33L 109.5 .
H33K C33D H33L 109.5 .
C31B C32D H32J 109.5 .
C31B C32D H32K 109.5 .
C31B C32D H32L 109.5 .
H32J C32D H32K 109.5 .
H32J C32D H32L 109.5 .
H32K C32D H32L 109.5 .
C31B C34D H34J 109.5 .
C31B C34D H34K 109.5 .
C31B C34D H34L 109.5 .
H34J C34D H34K 109.5 .
H34J C34D H34L 109.5 .
H34K C34D H34L 109.5 .
C42 O42 H42 109.5 .
C44 O44 H44 109.5 .
O42 C42 H42A 109.5 .
O42 C42 H42B 109.5 .
O42 C42 H42C 109.5 .
H42A C42 H42B 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
O44 C44 H44A 109.5 .
O44 C44 H44B 109.5 .
O44 C44 H44C 109.5 .
H44A C44 H44B 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C45 O45 H45 109.5 .
O45 C45 H45A 109.5 .
O45 C45 H45B 109.5 .
O45 C45 H45C 109.5 .
H45A C45 H45B 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
H48A O48 H48B 97.6 .
F6A B2 F5A 106.5(6) .
F6A B2 F7A 107.8(7) .
F7A B2 F5A 106.7(7) .
F8A B2 F5A 112.4(7) .
F8A B2 F6A 112.3(7) .
F8A B2 F7A 110.9(7) .
O40 F7A B2 162.8(11) 2_565
C46 O46 H46 109.5 .
O46 C46 H46A 109.5 .
O46 C46 H46B 109.5 .
O46 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C47 O47 H47 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1'A 2.063(3) .
Zn1 N1A 2.195(4) .
Zn1 N1"A 2.141(4) .
Zn1 N1B 2.167(4) .
Zn1 N1'B 2.047(3) .
Zn1 N1"B 2.185(4) .
N1'A C6'A 1.329(5) .
N1'A C2'A 1.344(5) .
N1A C6A 1.344(5) .
N1A C2A 1.331(5) .
N1"A C2"A 1.350(5) .
N1"A C6"A 1.366(6) .
N1B C2B 1.341(5) .
N1B C6B 1.363(5) .
N1'B C2'B 1.337(5) .
N1'B C6'B 1.355(5) .
N1"B C2"B 1.357(5) .
N1"B C6"B 1.344(6) .
C27B C21B 1.520(6) .
C27B C28D 1.469(13) .
C27B C29B 1.528(13) .
C27B C30B 1.507(12) .
C27B C30D 1.567(10) .
C27B C28B 1.565(10) .
C27B C29D 1.544(11) .
C6'A C5'A 1.380(5) .
C6'A C2"A 1.484(6) .
C20B C37B 1.480(5) .
C20B C19B 1.443(5) .
C20B C7B 1.382(5) .
C3'A H3'A 0.9300 .
C3'A C4'A 1.378(5) .
C3'A C2'A 1.379(5) .
C4'A C5'A 1.394(6) .
C4'A C38A 1.493(5) .
C21B C9B 1.434(5) .
C21B C8B 1.382(5) .
C2'A C6A 1.487(5) .
C25A H25A 0.9600 .
C25A H25B 0.9600 .
C25A H25C 0.9600 .
C25A C23A 1.587(8) .
C37B C14B 1.414(5) .
C37B C35B 1.377(5) .
C14A H14A 0.9300 .
C14A C37A 1.401(5) .
C14A C15A 1.376(5) .
C22B C13B 1.410(5) .
C22B C12B 1.410(6) .
C22B C31B 1.517(6) .
C6A C5A 1.372(6) .
C20A C37A 1.482(5) .
C20A C19A 1.442(5) .
C20A C7A 1.362(5) .
C18B C12B 1.342(6) .
C18B C24D 1.541(7) .
C18B C11B 1.406(6) .
C18B C24B 1.534(7) .
C37A C35A 1.381(5) .
C5'A H5'A 0.9300 .
C35A H35A 0.9300 .
C35A C36A 1.379(5) .
C13B H13B 0.9300 .
C13B C19B 1.382(5) .
C2"B C6'B 1.465(6) .
C2"B C3"B 1.375(6) .
C38A C36A 1.389(5) .
C38A C15A 1.387(5) .
C38B C15B 1.393(5) .
C38B C4'B 1.476(5) .
C38B C36B 1.394(6) .
C19B C24D 1.499(8) .
C19B C24B 1.543(8) .
C36A H36A 0.9300 .
C5A H5A 0.9300 .
C5A C4A 1.368(6) .
C18A C24A 1.530(6) .
C18A C11A 1.399(5) .
C18A C12A 1.371(6) .
C18A C24C 1.584(12) .
C24A C19A 1.535(6) .
C24A C26A 1.541(8) .
C24A C23A 1.523(6) .
C22A C31A 1.523(6) .
C22A C12A 1.408(6) .
C22A C13A 1.420(5) .
C19A C13A 1.372(5) .
C19A C24C 1.563(12) .
C7A H7A 0.9300 .
C7A C16A 1.388(5) .
C2"A C3"A 1.372(7) .
C17B C9B 1.373(6) .
C17B C10B 1.399(5) .
C17B C23B 1.518(7) .
C17B C23D 1.538(8) .
C16B C7B 1.381(5) .
C16B C8B 1.376(5) .
C16B C23B 1.533(7) .
C16B C23D 1.523(8) .
C26A H26A 0.9600 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
C16A C23A 1.511(5) .
C16A C8A 1.372(5) .
C16A C23C 1.587(12) .
C12B H12B 0.9300 .
C2'B C6B 1.499(5) .
C2'B C3'B 1.376(5) .
C7B H7B 0.9300 .
C6'B C5'B 1.393(5) .
C15B H15B 0.9300 .
C15B C14B 1.366(5) .
C2A H2A 0.9300 .
C2A C3A 1.377(7) .
C14B H14B 0.9300 .
C31A C33A 1.530(9) .
C31A C32A 1.510(8) .
C31A C34A 1.511(7) .
C31A C33C 1.516(12) .
C31A C34C 1.487(13) .
C31A C32C 1.498(12) .
C15A H15A 0.9300 .
C11A H11A 0.9300 .
C11A C10A 1.354(6) .
C17A C9A 1.351(6) .
C17A C10A 1.425(5) .
C17A C23A 1.499(6) .
C17A C23C 1.554(12) .
C31B C32B 1.547(8) .
C31B C33B 1.535(7) .
C31B C34B 1.542(7) .
C31B C33D 1.492(13) .
C31B C32D 1.505(13) .
C31B C34D 1.512(13) .
C21A C27A 1.500(6) .
C21A C9A 1.434(5) .
C21A C8A 1.404(6) .
C24D C26D 1.573(11) .
C24D C23D 1.561(12) .
C27A C28A 1.473(10) .
C27A C30A 1.631(8) .
C27A C29A 1.490(10) .
C27A C30C 1.501(11) .
C27A C29C 1.533(10) .
C27A C28C 1.501(11) .
C12A H12A 0.9300 .
C32B H32A 0.9600 .
C32B H32B 0.9600 .
C32B H32C 0.9600 .
C13A H13A 0.9300 .
C35B H35B 0.9300 .
C35B C36B 1.375(5) .
C9A H9A 0.9300 .
C3A H3A 0.9300 .
C3A C4A 1.388(6) .
C9B H9B 0.9300 .
C4'B C5'B 1.381(6) .
C4'B C3'B 1.400(5) .
C6"B H6"B 0.9300 .
C6"B C5"B 1.381(7) .
C10B H10B 0.9300 .
C10B C11B 1.361(6) .
C8B H8B 0.9300 .
C36B H36B 0.9300 .
C23B C25B 1.550(10) .
C23B C24B 1.496(9) .
C10A H10A 0.9300 .
C2B H2B 0.9300 .
C2B C3B 1.367(7) .
C11B H11B 0.9300 .
C5"A H5"A 0.9300 .
C5"A C6"A 1.353(8) .
C5"A C4"A 1.362(7) .
C6"A H6"A 0.9300 .
C5'B H5'B 0.9300 .
C6B C5B 1.375(6) .
C8A H8A 0.9300 .
C3'B H3'B 0.9300 .
C4"B H4"B 0.9300 .
C4"B C3"B 1.364(7) .
C4"B C5"B 1.367(7) .
C4B H4B 0.9300 .
C4B C5B 1.393(7) .
C4B C3B 1.373(7) .
C3"A H3"A 0.9300 .
C3"A C4"A 1.388(8) .
C5B H5B 0.9300 .
C3"B H3"B 0.9300 .
C4A H4A 0.9300 .
C33A H33A 0.9600 .
C33A H33B 0.9600 .
C33A H33C 0.9600 .
C3B H3B 0.9300 .
C33B H33D 0.9600 .
C33B H33E 0.9600 .
C33B H33F 0.9600 .
C5"B H5"B 0.9300 .
C34B H34A 0.9600 .
C34B H34B 0.9600 .
C34B H34C 0.9600 .
C28A H28A 0.9600 .
C28A H28B 0.9600 .
C28A H28C 0.9600 .
C28D H28D 0.9600 .
C28D H28E 0.9600 .
C28D H28F 0.9600 .
C4"A H4"A 0.9300 .
C30A H30A 0.9600 .
C30A H30B 0.9600 .
C30A H30C 0.9600 .
C26B H26D 0.9600 .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
C26B C24B 1.551(10) .
C26D H26G 0.9600 .
C26D H26H 0.9600 .
C26D H26I 0.9600 .
C32A H32D 0.9600 .
C32A H32E 0.9600 .
C32A H32F 0.9600 .
C29B H29A 0.9600 .
C29B H29B 0.9600 .
C29B H29C 0.9600 .
C29A H29D 0.9600 .
C29A H29E 0.9600 .
C29A H29F 0.9600 .
C30B H30D 0.9600 .
C30B H30E 0.9600 .
C30B H30F 0.9600 .
F4A B15A 1.329(8) .
F3A B15A 1.330(8) .
F2B B1 1.340(9) .
F1A B15A 1.338(9) .
C30D H30G 0.9600 .
C30D H30H 0.9600 .
C30D H30I 0.9600 .
C28B H28G 0.9600 .
C28B H28H 0.9600 .
C28B H28I 0.9600 .
C29D H29G 0.9600 .
C29D H29H 0.9600 .
C29D H29I 0.9600 .
C34A H34D 0.9600 .
C34A H34E 0.9600 .
C34A H34F 0.9600 .
B1 F1B 1.338(10) .
B1 F4B 1.336(9) .
B1 F3B 1.331(9) .
B15A F2A 1.335(9) .
C25B H25D 0.9600 .
C25B H25E 0.9600 .
C25B H25F 0.9600 .
C23D C25D 1.566(12) .
C25D H25G 0.9600 .
C25D H25H 0.9600 .
C25D H25I 0.9600 .
C26C H26J 0.9600 .
C26C H26K 0.9600 .
C26C H26L 0.9600 .
C26C C24C 1.56(2) .
C24C C23C 1.50(2) .
C23C C25C 1.504(19) .
C25C H25J 0.9600 .
C25C H25K 0.9600 .
C25C H25L 0.9600 .
O43 H43 0.8200 .
O43 C43 1.336(16) .
O41 H41 0.8200 .
O41 C41 1.343(16) .
O39 H39 0.8200 .
O39 C39 1.467(12) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
O40 C40 1.492(13) .
O40 F7A 1.350(13) 2_565
O50 H50A 0.8505 .
O50 H50B 0.8510 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C47 O47 1.454(12) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C33C H33G 0.9600 .
C33C H33H 0.9600 .
C33C H33I 0.9600 .
C34C H34G 0.9600 .
C34C H34H 0.9600 .
C34C H34I 0.9600 .
C32C H32G 0.9600 .
C32C H32H 0.9600 .
C32C H32I 0.9600 .
O49A O49B 1.58(3) .
C30C H30J 0.9600 .
C30C H30K 0.9600 .
C30C H30L 0.9600 .
C29C H29J 0.9600 .
C29C H29K 0.9600 .
C29C H29L 0.9600 .
C28C H28J 0.9600 .
C28C H28K 0.9600 .
C28C H28L 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C33D H33J 0.9600 .
C33D H33K 0.9600 .
C33D H33L 0.9600 .
C32D H32J 0.9600 .
C32D H32K 0.9600 .
C32D H32L 0.9600 .
C34D H34J 0.9600 .
C34D H34K 0.9600 .
C34D H34L 0.9600 .
O42 H42 0.8200 .
O42 C42 1.451(15) .
O44 H44 0.8200 .
O44 C44 1.451(13) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
O45 H45 0.8200 .
O45 C45 1.459(15) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
O48 H48A 0.8810 .
O48 H48B 0.9679 .
B2 F5A 1.365(8) .
B2 F6A 1.347(8) .
B2 F7A 1.354(9) .
B2 F8A 1.304(8) .
F7A O40 1.350(13) 2_565
O46 H46 0.8200 .
O46 C46 1.448(15) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
O47 H47 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O43 H43 F3A 0.82 2.55 3.244(13) 142.8
O41 H41 Cl1 0.82 2.57 3.377(12) 168.8
