#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:49:52 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134579.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_7134579
loop_
_publ_author_name
'Tanioka, Masaru'
'Kitamura, Fumino'
'Oyama, Masaya'
'Chen, Shiyu'
'Ohishi, Yuki'
'Yamada, Tsuyoshi'
'Matsuya, Yuji'
_publ_section_title
;
 Design strategy for tautomerization-based small panchromatic molecules
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              9298
_journal_page_last               9301
_journal_paper_doi               10.1039/D5CC01507C
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H29 N2 O3, C2 H F3 O2, C2 F3 O2'
_chemical_formula_sum            'C32 H30 F6 N2 O7'
_chemical_formula_weight         668.58
_chemical_name_common            'compound 1'
_chemical_name_systematic        'bridged rhodamine'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-19 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.37180(10)
_cell_length_b                   56.7017(7)
_cell_length_c                   16.5454(2)
_cell_measurement_reflns_used    41372
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      68.2510
_cell_measurement_theta_min      3.0710
_cell_volume                     9377.71(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      103.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   4.00   0.25    0.50    --   40.40 -37.00 -60.00  116
  2  ω      5.00  31.00   0.25    0.50    --   40.40 -37.00 -60.00  104
  3  ω     77.00 103.00   0.25    3.00    --   96.04-117.00-180.00  104
  4  ω     89.00 126.00   0.25    3.00    --   96.04 -86.00 -60.00  148
  5  ω     69.00 110.00   0.25    3.00    --   96.04-117.00   0.00  164
  6  ω     66.00 110.00   0.25    3.00    --   96.04-117.00  90.00  176
  7  ω     76.00 101.00   0.25    3.00    --   96.04-117.00 120.00  100
  8  ω     36.00  92.00   0.25    0.50    --   40.40-138.00  60.00  224
  9  ω     34.00  71.00   0.25    3.00    --   96.04-117.00 120.00  148
 10  ω     39.00 105.00   0.25    3.00    --   96.04 -77.00  90.00  264
 11  ω     33.00  75.00   0.25    3.00    --   96.04-117.00  60.00  168
 12  ω     30.00  56.00   0.25    3.00    --   96.04 -68.00  30.00  104
 13  ω     30.00  64.00   0.25    3.00    --   96.04-117.00   0.00  136
 14  ω     26.00  76.00   0.25    3.00    --   96.04 -86.00 -60.00  200
 15  ω     31.00  73.00   0.25    3.00    --   96.04-117.00-120.00  168
 16  ω     30.00  73.00   0.25    3.00    --   96.04-117.00-180.00  172
 17  ω     28.00  59.00   0.25    3.00    --   96.04-144.00-180.00  124
 18  ω    -30.00  30.00   0.25    0.50    --   40.40 -25.00   0.00  240
 19  ω     80.00 163.00   0.25    3.00    --   96.04  50.00  60.00  332
 20  ω    120.00 162.00   0.25    3.00    --   96.04 117.00 120.00  168
 21  ω     78.00 159.00   0.25    3.00    --   96.04  59.00  30.00  324
 22  ω    106.00 131.00   0.25    3.00    --   96.04 117.00 -90.00  100
 23  ω     75.00 145.00   0.25    3.00    --   96.04  77.00 -30.00  280
 24  ω     72.00 163.00   0.25    3.00    --   96.04  68.00   0.00  364
 25  ω     28.00  83.00   0.25    3.00    --   96.04 -68.00 150.00  220
 26  ω     19.00  99.00   0.25    0.50    --   40.40-138.00 150.00  320
 27  ω    -20.00  16.00   0.25    0.50    --  -40.71  25.00  60.00  144
 28  ω    -24.00  30.00   0.25    0.50    --  -40.71  25.00 150.00  216
 29  ω    -22.00   3.00   0.25    0.50    --  -40.71 104.00  30.00  100
 30  ω    -49.00  -8.00   0.25    0.50    --  -40.71 104.00 -30.00  164
 31  ω    -55.00  25.00   0.25    0.50    --  -40.71  50.00 -60.00  320
 32  ω    -29.00  -3.00   0.25    0.50    --  -40.71  25.00-150.00  104
 33  ω    -14.00  17.00   0.25    0.50    --  -40.71  25.00-180.00  124
 34  ω    -30.00  30.00   0.25    0.50    --  -40.71  25.00-120.00  240
 35  ω      5.00  30.00   0.25    0.50    --  -40.71  12.00 -60.00  100
 36  ω    -46.00 -21.00   0.25    0.50    --  -40.71 104.00-180.00  100
 37  ω    -67.00 -36.00   0.25    0.50    --  -40.71 104.00-150.00  124
 38  ω    -57.00 -32.00   0.25    3.00    --  -96.35  50.00 -60.00  100
 39  ω    -57.00 -31.00   0.25    3.00    --  -96.35  50.00-120.00  104
 40  ω    -57.00 -32.00   0.25    3.00    --  -96.35  50.00-150.00  100
 41  ω    -74.00 -49.00   0.25    0.50    --  -40.71 104.00-180.00  100
 42  ω    -89.00 -29.00   0.25    3.00    --  -96.35  96.00-150.00  240
 43  ω    -79.00 -54.00   0.25    0.50    --  -40.71 104.00 -30.00  100
 44  ω   -105.00 -32.00   0.25    3.00    --  -96.35 117.00-150.00  292
 45  ω   -115.00 -49.00   0.25    3.00    --  -96.35 144.00-150.00  264
 46  ω    -57.00 -32.00   0.25    3.00    --  -96.35  50.00  90.00  100
 47  ω    -57.00 -32.00   0.25    3.00    --  -96.35  50.00 150.00  100
 48  ω    -58.00 -33.00   0.25    0.50    --  -40.71 -63.00  90.00  100
 49  ω    -51.00 -25.00   0.25    0.50    --  -40.71 -63.00 120.00  104
 50  ω    -96.00 -71.00   0.25    0.50    --  -40.71 -63.00 120.00  100
 51  ω   -107.00 -82.00   0.25    0.50    --  -40.71 -63.00  90.00  100
 52  ω   -142.00-117.00   0.25    3.00    --  -96.35-117.00 -30.00  100
 53  ω   -161.00 -94.00   0.25    3.00    --  -96.35 -59.00 -60.00  268
 54  ω    -71.00 -24.00   0.25    0.50    --  -40.71 -63.00 -60.00  188
 55  ω    -21.00   4.00   0.25    0.50    --   40.40 -12.00 -60.00  100
 56  ω     57.00  82.00   0.25    0.50    --   40.40  63.00-150.00  100
 57  ω   -110.00 -85.00   0.25    3.00    --  -96.35 -59.00-180.00  100
 58  ω   -159.00-125.00   0.25    3.00    --  -96.35 -59.00-180.00  136
 59  ω   -157.00 -95.00   0.25    3.00    --  -96.35 -42.00 150.00  248
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84863
_diffrn_reflns_point_group_measured_fraction_full 0.718
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.481
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic greenish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 5714 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.35(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2732
_refine_ls_number_reflns         24581
_refine_ls_number_restraints     1244
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0706
_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)+(0.1484P)²+3.6439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.437
_reflns_Friedel_fraction_max     0.432
_reflns_number_gt                22512
_reflns_number_total             24581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01507c4.cif
_cod_data_source_block           exp_196
_cod_depositor_comments
'Adding full bibliography for 7134578--7134579.cif.'
_cod_database_code               7134579
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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. Others
 Fixed Uiso: H14(0.121) H16(0.123) H18(0.087) H20(0.065) H22(0.284) H24(0.123)
 H2AA(0.047) H2A(0.069) H4A(0.05) H5A(0.041) H12A(0.041) H15A(0.042)
 H16A(0.048) H17A(0.054) H18A(0.046) H21G(0.076) H21H(0.076) H22J(0.128)
 H22K(0.128) H22L(0.128) H23G(0.086) H23H(0.086) H24J(0.138) H24K(0.138)
 H24L(0.138) H25G(0.063) H25H(0.063) H26J(0.099) H26K(0.099) H26L(0.099)
 H27G(0.063) H27H(0.063) H28J(0.103) H28K(0.103) H28L(0.103) H1B(0.064)
 H2B(0.038) H4B(0.036) H5B(0.035) H12B(0.041) H15B(0.034) H16B(0.041)
 H17B(0.042) H18B(0.041) H21I(0.056) H21J(0.056) H22M(0.097) H22N(0.097)
 H22O(0.097) H23I(0.046) H23J(0.046) H24M(0.079) H24N(0.079) H24O(0.079)
 H25I(0.055) H25J(0.055) H26M(0.082) H26N(0.082) H26O(0.082) H27I(0.06)
 H27J(0.06) H28M(0.095) H28N(0.095) H28O(0.095) H2CA(0.043) H2C(0.056)
 H4C(0.046) H5C(0.039) H12C(0.04) H15C(0.035) H16C(0.04) H17C(0.044) H18C(0.04)
 H21A(0.07) H21B(0.07) H22A(0.118) H22B(0.118) H22C(0.118) H23A(0.066)
 H23B(0.066) H24A(0.077) H24B(0.077) H24C(0.077) H25A(0.059) H25B(0.059)
 H26A(0.095) H26B(0.095) H26C(0.095) H27A(0.059) H27B(0.059) H28A(0.091)
 H28B(0.091) H28C(0.091) H29A(0.069) H29B(0.069) H30A(0.095) H30B(0.095)
 H30C(0.095) H2DA(0.041) H2D(0.077) H4D(0.043) H5D(0.038) H12D(0.056)
 H15D(0.041) H16D(0.047) H17D(0.055) H18D(0.053) H21C(0.062) H21D(0.062)
 H22D(0.113) H22E(0.113) H22F(0.113) H23C(0.062) H23D(0.062) H24D(0.091)
 H24E(0.091) H24F(0.091) H25C(0.084) H25D(0.084) H26D(0.13) H26E(0.13)
 H26F(0.13) H27C(0.075) H27D(0.075) H28D(0.113) H28E(0.113) H28F(0.113)
 H29C(0.08) H29D(0.08) H30D(0.156) H30E(0.156) H30F(0.156) H1E(0.091)
 H2E(0.067) H4E(0.076) H5E(0.059) H12E(0.053) H15E(0.053) H16E(0.06)
 H17E(0.062) H18E(0.057) H21K(0.104) H21L(0.104) H22P(0.165) H22Q(0.165)
 H22R(0.165) H23K(0.157) H23L(0.157) H24P(0.252) H24Q(0.252) H24R(0.252)
 H25K(0.089) H25L(0.089) H26P(0.145) H26Q(0.145) H26R(0.145) H27K(0.095)
 H27L(0.095) H28P(0.154) H28Q(0.154) H28R(0.154) H2FA(0.063) H2F(0.072)
 H4F(0.062) H5F(0.049) H12F(0.054) H15F(0.039) H16F(0.046) H17F(0.048)
 H18F(0.046) H21E(0.106) H21F(0.106) H22G(0.148) H22H(0.148) H22I(0.148)
 H23E(0.11) H23F(0.11) H24G(0.2) H24H(0.2) H24I(0.2) H25E(0.091) H25F(0.091)
 H26G(0.129) H26H(0.129) H26I(0.129) H27E(0.092) H27F(0.092) H28G(0.137)
 H28H(0.137) H28I(0.137)
 Fixed X: H14(0.24705) H16(0.752544) H18(1.120986) H20(0.636164) H22(1.188304)
 H24(0.287994) H2AA(0.936086) H2A(0.905245) H4A(0.898489) H5A(0.883928)
 H12A(0.982378) H15A(0.746421) H16A(0.694088) H17A(0.73483) H18A(0.817926)
 H21G(0.992368) H21H(0.962898) H22J(0.729872) H22K(0.757444) H22L(0.808581)
 H23G(0.938953) H23H(0.958042) H24J(0.757459) H24K(0.727674) H24L(0.705855)
 H25G(1.077654) H25H(1.073382) H26J(0.8425) H26K(0.845201) H26L(0.918355)
 H27G(0.943763) H27H(0.914017) H28J(1.147) H28K(1.174337) H28L(1.09397)
 H1B(0.660081) H2B(0.459181) H4B(0.333876) H5B(0.39406) H12B(0.560529)
 H15B(0.535027) H16B(0.565826) H17B(0.589589) H18B(0.603527) H21I(0.461487)
 H21J(0.505263) H22M(0.246074) H22N(0.355995) H22O(0.287253) H23I(0.28692)
 H23J(0.264525) H24M(0.407267) H24N(0.473659) H24O(0.517746) H25I(0.626887)
 H25J(0.620127) H26M(0.39266) H26N(0.433518) H26O(0.38601) H27I(0.532533)
 H27J(0.499755) H28M(0.763953) H28N(0.680314) H28O(0.726781) H2CA(0.254524)
 H2C(0.271539) H4C(0.232817) H5C(0.219651) H12C(0.314576) H15C(0.093056)
 H16C(0.056075) H17C(0.123955) H18C(0.20437) H21A(0.210774) H21B(0.201187)
 H22A(0.445301) H22B(0.394565) H22C(0.436623) H23A(0.163936) H23B(0.195644)
 H24A(0.369764) H24B(0.436775) H24C(0.391602) H25A(0.320506) H25B(0.386391)
 H26A(0.528859) H26B(0.536742) H26C(0.593221) H27A(0.34984) H27B(0.308189)
 H28A(0.532039) H28B(0.57675) H28C(0.51985) H29A(0.323693) H29B(0.317226)
 H30A(0.155946) H30B(0.070671) H30C(0.098751) H2DA(0.899936) H2D(0.760393)
 H4D(1.041771) H5D(0.988872) H12D(0.783441) H15D(0.846989) H16D(0.826835)
 H17D(0.81591) H18D(0.800054) H21C(0.851576) H21D(0.905291) H22D(1.053785)
 H22E(0.998203) H22F(1.116722) H23C(1.110572) H23D(1.079865) H24D(0.900406)
 H24E(0.979753) H24F(0.865349) H25C(0.715534) H25D(0.728236) H26D(0.959047)
 H26E(0.913507) H26F(0.947646) H27C(0.621923) H27D(0.633911) H28D(0.767992)
 H28E(0.837564) H28F(0.86758) H29C(0.853565) H29D(0.858488) H30D(0.709143)
 H30E(0.647742) H30F(0.612505) H1E(0.439205) H2E(0.474142) H4E(0.506243)
 H5E(0.50936) H12E(0.406903) H15E(0.635738) H16E(0.681066) H17E(0.623802)
 H18E(0.533439) H21K(0.422787) H21L(0.451403) H22P(0.606557) H22Q(0.655584)
 H22R(0.682214) H23K(0.492058) H23L(0.463917) H24P(0.71149) H24Q(0.686804)
 H24R(0.662971) H25K(0.311597) H25L(0.306896) H26P(0.479602) H26Q(0.54734)
 H26R(0.54968) H27K(0.45026) H27L(0.425827) H28P(0.265165) H28Q(0.193007)
 H28R(0.211257) H2FA(0.15641) H2F(0.125398) H4F(0.173186) H5F(0.169085)
 H12F(0.086392) H15F(0.292661) H16F(0.31672) H17F(0.237747) H18F(0.151752)
 H21E(0.216972) H21F(0.210445) H22G(-0.015805) H22H(0.029678) H22I(-0.027177)
 H23E(0.09759) H23F(0.101882) H24G(0.342219) H24H(0.265871) H24I(0.326677)
 H25E(-0.000117) H25F(0.071232) H26G(-0.208479) H26H(-0.151524) H26I(-0.140251)
 H27E(0.08262) H27F(0.05015) H28G(-0.124075) H28H(-0.181403) H28I(-0.154022)
 Fixed Y: H14(0.098196) H16(0.248577) H18(0.03139) H20(0.253025) H22(0.37613)
 H24(0.475435) H2AA(0.050454) H2A(0.193536) H4A(0.071104) H5A(0.109273)
 H12A(0.100096) H15A(0.13198) H16A(0.165376) H17A(0.202951) H18A(0.2065)
 H21G(0.018187) H21H(-0.000428) H22J(0.001824) H22K(0.02097) H22L(-0.005574)
 H23G(0.010801) H23H(0.038001) H24J(0.02289) H24K(0.044044) H24L(0.017313)
 H25G(0.120548) H25H(0.104937) H26J(0.10005) H26K(0.116016) H26L(0.090911)
 H27G(0.154803) H27H(0.169762) H28J(0.176727) H28K(0.162383) H28L(0.186778)
 H1B(0.143766) H2B(0.222842) H4B(0.165183) H5B(0.141492) H12B(0.220847)
 H15B(0.120542) H16B(0.080218) H17B(0.061757) H18B(0.084228) H21I(0.239207)
 H21J(0.23728) H22M(0.251432) H22N(0.268716) H22O(0.248954) H23I(0.214271)
 H23J(0.189112) H24M(0.187821) H24N(0.175928) H24O(0.201873) H25I(0.23841)
 H25J(0.240163) H26M(0.234574) H26N(0.258618) H26O(0.236385) H27I(0.181669)
 H27J(0.207789) H28M(0.189039) H28N(0.191168) H28O(0.214476) H2CA(0.041034)
 H2C(0.172004) H4C(0.078617) H5C(0.113087) H12C(0.073455) H15C(0.13556)
 H16C(0.174264) H17C(0.205663) H18C(0.198879) H21A(0.000077) H21B(0.012799)
 H22A(0.003644) H22B(-0.010368) H22C(0.016782) H23A(0.045717) H23B(0.01795)
 H24A(0.03352) H24B(0.029095) H24C(0.055115) H25A(0.067789) H25B(0.077063)
 H26A(0.072495) H26B(0.053989) H26C(0.080177) H27A(0.113405) H27B(0.133767)
 H28A(0.13921) H28B(0.117687) H28C(0.141386) H29A(0.022992) H29B(0.051156)
 H30A(0.040915) H30B(0.047046) H30C(0.020125) H2DA(0.276621) H2D(0.375126)
 H4D(0.332011) H5D(0.357364) H12D(0.281878) H15D(0.379065) H16D(0.420029)
 H17D(0.440031) H18D(0.418199) H21C(0.261846) H21D(0.258368) H22D(0.248018)
 H22E(0.228976) H22F(0.246398) H23C(0.306944) H23D(0.281832) H24D(0.320526)
 H24E(0.311139) H24F(0.295248) H25C(0.264167) H25D(0.264118) H26D(0.268998)
 H26E(0.245998) H26F(0.26982) H27C(0.293124) H27D(0.320088) H28D(0.317123)
 H28E(0.293684) H28F(0.31857) H29C(0.320987) H29D(0.294377) H30D(0.310364)
 H30E(0.327066) H30F(0.299536) H1E(0.314957) H2E(0.449023) H4E(0.424257)
 H5E(0.386526) H12E(0.40282) H15E(0.363666) H16E(0.328203) H17E(0.292557)
 H18E(0.291569) H21K(0.479991) H21L(0.497949) H22P(0.503555) H22Q(0.476824)
 H22R(0.495349) H23K(0.485156) H23L(0.458103) H24P(0.477745) H24Q(0.450145)
 H24R(0.468298) H25K(0.400097) H25L(0.385679) H26P(0.414638) H26Q(0.389077)
 H26R(0.40412) H27K(0.334349) H27L(0.350686) H28P(0.319393) H28Q(0.344584)
 H28R(0.329958) H2FA(0.458812) H2F(0.329797) H4F(0.418389) H5F(0.385056)
 H12F(0.430327) H15F(0.361654) H16F(0.322427) H17F(0.292421) H18F(0.302387)
 H21E(0.485597) H21F(0.497385) H22G(0.484478) H22H(0.510889) H22I(0.49428)
 H23E(0.446961) H23F(0.475092) H24G(0.448096) H24H(0.45487) H24I(0.475179)
 H25E(0.430542) H25F(0.438405) H26G(0.426488) H26H(0.451969) H26I(0.430639)
 H27E(0.373313) H27F(0.395055) H28G(0.365609) H28H(0.390727) H28I(0.370693)
 Fixed Z: H14(-0.899448) H16(0.074195) H18(-0.280838) H20(-0.440066) H22(-
 0.02319) H24(-0.561489) H2AA(-0.445812) H2A(-0.341028) H4A(-0.686921) H5A(-
 0.649202) H12A(-0.233906) H15A(-0.662539) H16A(-0.744361) H17A(-0.684603)
 H18A(-0.539635) H21G(-0.48232) H21H(-0.557609) H22J(-0.568983) H22K(-0.495286)
 H22L(-0.4755) H23G(-0.688111) H23H(-0.70797) H24J(-0.795241) H24K(-0.738772)
 H24L(-0.714327) H25G(-0.03544) H25H(-0.116758) H26J(-0.140355) H26K(-0.060159)
 H26L(-0.048459) H27G(-0.050114) H27H(-0.135056) H28J(-0.111358) H28K(-0.02514)
 H28L(-0.035713) H1B(-0.204443) H2B(-0.633193) H4B(-0.781043) H5B(-0.66613)
 H12B(-0.358065) H15B(-0.618889) H16B(-0.604786) H17B(-0.475966) H18B(-0.35679)
 H21I(-0.834772) H21J(-0.734725) H22M(-0.83146) H22N(-0.77517) H22O(-0.73149)
 H23I(-0.913392) H23J(-0.875355) H24M(-0.971049) H24N(-0.881938) H24O(-
 0.901766) H25I(-0.253039) H25J(-0.157714) H26M(-0.297318) H26N(-0.246256)
 H26O(-0.201989) H27I(-0.134762) H27J(-0.10921) H28M(-0.074292) H28N(-0.006127)
 H28O(-0.045123) H2CA(-0.507412) H2C(-0.27269) H4C(-0.719865) H5C(-0.649716)
 H12C(-0.257214) H15C(-0.640296) H16C(-0.688709) H17C(-0.595495) H18C(-
 0.453763) H21A(-0.665234) H21B(-0.580756) H22A(-0.623232) H22B(-0.553549)
 H22C(-0.539239) H23A(-0.785737) H23B(-0.775892) H24A(-0.825684) H24B(-
 0.727953) H24C(-0.761171) H25A(-0.14037) H25B(-0.047325) H26A(-0.170778) H26B(-
 0.096586) H26C(-0.075455) H27A(-0.018144) H27B(-0.087079) H28A(-0.086585)
 H28B(-0.022671) H28C(0.007531) H29A(-0.754742) H29B(-0.752584) H30A(-0.87378)
 H30B(-0.808923) H30C(-0.827798) H2DA(-0.237535) H2D(-0.624758) H4D(-0.082011)
 H5D(-0.193431) H12D(-0.513155) H15D(-0.236765) H16D(-0.24348) H17D(-0.368257)
 H18D(-0.49127) H21C(-0.135593) H21D(-0.03638) H22D(-0.154478) H22E(-0.10077)
 H22F(-0.05519) H23C(0.007429) H23D(0.04234) H24D(0.010961) H24E(0.101836)
 H24F(0.04255) H25C(-0.621897) H25D(-0.716118) H26D(-0.667259) H26E(-0.626032)
 H26F(-0.572729) H27C(-0.782691) H27D(-0.750674) H28D(-0.841948) H28E(-
 0.796609) H28F(-0.749723) H29C(-0.724249) H29D(-0.75639) H30D(-0.865146) H30E(-
 0.806833) H30F(-0.813706) H1E(-0.58618) H2E(-0.390711) H4E(-0.155299) H5E(-
 0.202247) H12E(-0.614717) H15E(-0.195565) H16E(-0.121873) H17E(-0.188947)
 H18E(-0.3346) H21K(-0.352239) H21L(-0.274868) H22P(-0.354042) H22Q(-0.336551)
 H22R(-0.26092) H23K(-0.141538) H23L(-0.124827) H24P(-0.119636) H24Q(-0.110111)
 H24R(-0.041447) H25K(-0.735473) H25L(-0.819362) H26P(-0.798696) H26Q(-
 0.790053) H26R(-0.707833) H27K(-0.73075) H27L(-0.812212) H28P(-0.831793) H28Q(-
 0.842276) H28R(-0.757238) H2FA(-0.323231) H2F(-0.578932) H4F(-0.118391) H5F(-
 0.196604) H12F(-0.581177) H15F(-0.212768) H16F(-0.172655) H17F(-0.269636)
 H18F(-0.411421) H21E(-0.244274) H21F(-0.157589) H22G(-0.290088) H22H(-
 0.262294) H22I(-0.201547) H23E(-0.074917) H23F(-0.068918) H24G(-0.027099)
 H24H(0.04192) H24I(-0.004142) H25E(-0.791202) H25F(-0.696776) H26G(-0.759618)
 H26H(-0.726729) H26I(-0.661872) H27E(-0.758623) H27F(-0.822588) H28G(-
 0.855359) H28H(-0.837632) H28I(-0.766961)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.711
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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 0.9137(10) 0.13159(19) 0.1399(6) 0.066(2) Uani 0.666(8) 1 d D U P C 1
F1 F 0.8426(7) 0.14509(17) 0.0786(4) 0.0736(19) Uani 0.666(8) 1 d D U P C 1
O1 O 1.1250(8) 0.12076(18) 0.2028(5) 0.086(3) Uani 0.666(8) 1 d D U P C 1
C2 C 1.0624(10) 0.1329(2) 0.1458(6) 0.061(2) Uani 0.666(8) 1 d D U P C 1
F2 F 0.8627(9) 0.10975(15) 0.1196(6) 0.087(2) Uani 0.666(8) 1 d D U P C 1
O2 O 1.1064(9) 0.14549(19) 0.0994(5) 0.069(2) Uani 0.666(8) 1 d D U P C 1
C3 C 0.4106(11) 0.2757(2) -0.0136(6) 0.118(3) Uani 1 1 d D U . . .
F3 F 0.8847(11) 0.1388(2) 0.2088(6) 0.076(3) Uani 0.666(8) 1 d D U P C 1
O3 O 0.6110(7) 0.27170(12) -0.0517(4) 0.0815(17) Uani 1 1 d D U . . .
C4 C 0.5575(7) 0.27044(13) 0.0042(4) 0.0600(16) Uani 1 1 d D U . . .
F4 F 0.3518(10) 0.2539(2) -0.0114(9) 0.246(7) Uani 1 1 d D U . . .
O4 O 0.6057(7) 0.26496(13) 0.0789(4) 0.095(2) Uani 1 1 d D U . . .
C5 C 0.4673(6) 0.02339(10) -0.3194(4) 0.0461(13) Uani 1 1 d . . . . .
F5 F 0.3727(8) 0.2867(2) 0.0442(5) 0.177(4) Uani 1 1 d D U . . .
O5 O 0.2793(4) 0.03048(7) -0.2701(3) 0.0455(9) Uani 1 1 d . . . . .
C6 C 0.3147(6) 0.02194(10) -0.3323(4) 0.0459(14) Uani 1 1 d . . . . .
F6 F 0.3478(6) 0.28257(11) -0.0868(4) 0.1034(19) Uani 1 1 d D U . . .
O6 O 0.2473(5) 0.01333(8) -0.3972(3) 0.0552(11) Uani 1 1 d . . . . .
C7 C 1.0145(7) 0.24127(10) -0.3728(5) 0.0527(16) Uani 1 1 d . . . . .
F7 F 0.5028(4) 0.04482(9) -0.3316(5) 0.106(2) Uani 1 1 d . . . . .
O7 O 0.8426(4) 0.23924(7) -0.3041(3) 0.0473(9) Uani 1 1 d . . . . .
C8 C 0.8666(6) 0.24169(9) -0.3714(4) 0.0435(13) Uani 1 1 d . . . . .
F8 F 0.5350(4) 0.01781(10) -0.2426(3) 0.0773(13) Uani 1 1 d . . . . .
O8 O 0.7849(4) 0.24568(7) -0.4435(3) 0.0467(9) Uani 1 1 d . . . . .
C9 C 0.4207(15) 0.3654(3) -0.0136(8) 0.114(4) Uani 0.664(7) 1 d D U P D 1
F9 F 0.5111(5) 0.00878(12) -0.3687(4) 0.103(2) Uani 1 1 d . . . . .
O9 O 0.4170(15) 0.3777(3) -0.0753(7) 0.127(4) Uani 0.664(7) 1 d D U P D 1
C10 C 0.5493(15) 0.3506(3) 0.0204(8) 0.127(4) Uani 0.664(7) 1 d D U P D 1
F10 F 1.0614(5) 0.26375(7) -0.3633(4) 0.0867(17) Uani 1 1 d . . . . .
O10 O 0.3351(12) 0.3616(3) 0.0229(8) 0.118(4) Uani 0.664(7) 1 d D U P D 1
C11 C -0.0598(8) 0.48111(13) -0.5057(6) 0.087(2) Uani 1 1 d D U . . .
F11 F 1.0914(4) 0.22863(8) -0.3118(3) 0.0691(11) Uani 1 1 d . . . . .
O11 O 0.1626(6) 0.48886(10) -0.4269(5) 0.0858(18) Uani 1 1 d D U . . .
C12 C 0.0944(8) 0.48133(12) -0.4937(6) 0.072(2) Uani 1 1 d D U . . .
F12 F 1.0320(4) 0.23369(6) -0.4459(3) 0.0619(10) Uani 1 1 d . . . . .
O12 O 0.1258(5) 0.47304(9) -0.5547(4) 0.0728(16) Uani 1 1 d D U . . .
C13 C 0.5532(9) 0.09779(18) -0.8291(5) 0.077(2) Uani 1 1 d . U . . .
F13 F 0.6503(10) 0.3599(2) -0.0085(6) 0.129(4) Uani 0.664(7) 1 d D U P D 1
O13 O 0.3841(7) 0.11215(13) -0.7781(4) 0.104(2) Uani 1 1 d . U . . .
C14 C 0.4037(8) 0.10083(13) -0.8356(4) 0.0615(16) Uani 1 1 d . U . . .
F14 F 0.5934(10) 0.3537(3) 0.1034(6) 0.129(4) Uani 0.664(7) 1 d D U P D 1
O14 O 0.3220(6) 0.09181(12) -0.8940(4) 0.0806(16) Uani 1 1 d . U . . .
H14 H 0.247050 0.098196 -0.899448 0.121 Uiso 1 1 calc R U . . .
C15 C 0.9570(8) 0.21399(15) 0.1579(5) 0.0661(19) Uani 1 1 d . . . . .
F15 F 0.5301(17) 0.3273(3) -0.0069(10) 0.196(6) Uani 0.664(7) 1 d D U P D 1
O15 O 0.7544(7) 0.22212(15) 0.1837(5) 0.101(2) Uani 1 1 d . . . . .
C16 C 0.8334(7) 0.22931(12) 0.1478(4) 0.0507(14) Uani 1 1 d . . . . .
F16 F -0.1003(6) 0.46013(13) -0.4960(7) 0.183(5) Uani 1 1 d D U . . .
O16 O 0.8291(6) 0.24713(10) 0.1074(4) 0.0823(17) Uani 1 1 d . . . . .
H16 H 0.752544 0.248577 0.074195 0.123 Uiso 1 1 calc R U . . .
C17 C 0.8499(6) 0.04478(10) -0.2508(4) 0.0488(14) Uani 1 1 d . . . . .
F17 F -0.0994(8) 0.4941(2) -0.4543(6) 0.177(4) Uani 1 1 d D U . . .
O17 O 1.0657(4) 0.06098(8) -0.1974(3) 0.0521(10) Uani 1 1 d . . . . .
C18 C 1.0007(6) 0.04618(10) -0.2429(4) 0.0440(13) Uani 1 1 d . . . . .
F18 F -0.1260(5) 0.48833(13) -0.5788(4) 0.117(2) Uani 1 1 d D U . . .
O18 O 1.0379(4) 0.03046(7) -0.2878(4) 0.0581(12) Uani 1 1 d . . . . .
H18 H 1.120986 0.031390 -0.280838 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3288(7) 0.25940(12) -0.5064(5) 0.0556(16) Uani 1 1 d . . . . .
F19 F 0.6207(8) 0.09017(16) -0.7593(4) 0.137(3) Uani 1 1 d . U . . .
O19 O 0.5048(5) 0.26201(7) -0.5752(3) 0.0507(10) Uani 1 1 d . . . . .
C20 C 0.4802(6) 0.25963(10) -0.5080(4) 0.0464(14) Uani 1 1 d . . . . .
F20 F 0.5752(5) 0.08615(11) -0.8911(3) 0.0849(14) Uani 1 1 d . U . . .
O20 O 0.5584(4) 0.25544(6) -0.4356(3) 0.0433(9) Uani 1 1 d . . . . .
H20 H 0.636164 0.253025 -0.440066 0.065 Uiso 1 1 calc R U . . .
C21 C 0.9122(13) 0.3964(2) -0.0319(6) 0.123(3) Uani 1 1 d D U . . .
F21 F 0.6069(7) 0.12019(13) -0.8306(4) 0.114(2) Uani 1 1 d . U . . .
O21 O 1.1256(11) 0.40506(16) 0.0406(6) 0.128(3) Uani 1 1 d D U . . .
C22 C 1.0594(12) 0.3908(2) 0.0003(6) 0.109(3) Uani 1 1 d D U . . .
F22 F 1.0189(6) 0.21872(15) 0.0982(4) 0.123(3) Uani 1 1 d . . . . .
O22 O 1.1065(13) 0.3738(2) -0.0283(9) 0.189(5) Uani 1 1 d D U . . .
H22 H 1.188304 0.376130 -0.023190 0.284 Uiso 1 1 calc R U . . .
C23 C 0.5498(7) 0.45773(14) -0.5852(7) 0.075(3) Uani 1 1 d . . . . .
F23 F 1.0475(5) 0.21884(11) 0.2324(3) 0.0910(16) Uani 1 1 d . . . . .
O23 O 0.3291(5) 0.44360(12) -0.6422(4) 0.0810(18) Uani 1 1 d . . . . .
C24 C 0.3980(7) 0.45694(14) -0.5903(6) 0.065(2) Uani 1 1 d . . . . .
F24 F 0.9308(9) 0.19160(9) 0.1599(4) 0.123(3) Uani 1 1 d . . . . .
O24 O 0.3670(5) 0.47084(10) -0.5412(5) 0.0819(18) Uani 1 1 d . . . . .
H24 H 0.287994 0.475435 -0.561489 0.123 Uiso 1 1 calc R U . . .
F25 F 0.7956(4) 0.06531(6) -0.2449(3) 0.0632(11) Uani 1 1 d . . . . .
F26 F 0.7816(4) 0.03542(12) -0.3221(4) 0.107(2) Uani 1 1 d . . . . .
F27 F 0.8272(5) 0.03131(9) -0.1907(4) 0.0951(19) Uani 1 1 d . . . . .
F28 F 0.3096(4) 0.26616(7) -0.4333(3) 0.0623(10) Uani 1 1 d . . . . .
F29 F 0.2554(4) 0.27342(8) -0.5674(3) 0.0701(11) Uani 1 1 d . . . . .
F30 F 0.2818(4) 0.23754(7) -0.5211(4) 0.0811(15) Uani 1 1 d . . . . .
F31 F 0.8382(13) 0.3769(2) -0.0521(9) 0.236(6) Uani 1 1 d D U . . .
F32 F 0.8633(9) 0.40924(17) 0.0223(4) 0.142(3) Uani 1 1 d D U . . .
F33 F 0.8832(13) 0.4094(3) -0.0998(5) 0.218(5) Uani 1 1 d D U . . .
F34 F 0.5950(5) 0.43698(9) -0.6008(4) 0.0891(17) Uani 1 1 d . . . . .
F35 F 0.6229(5) 0.46342(15) -0.5094(5) 0.129(3) Uani 1 1 d . . . . .
F36 F 0.5741(5) 0.47240(11) -0.6396(6) 0.140(3) Uani 1 1 d . . . . .
C1' C 0.930(2) 0.1211(4) 0.1519(11) 0.077(3) Uani 0.334(8) 1 d D U P C 2
F1' F 0.8378(18) 0.1283(4) 0.0846(10) 0.099(5) Uani 0.334(8) 1 d D U P C 2
O1' O 1.1032(13) 0.1002(3) 0.1248(8) 0.057(3) Uani 0.334(8) 1 d D U P C 2
C2' C 1.067(2) 0.1200(3) 0.1338(15) 0.070(3) Uani 0.334(8) 1 d D U P C 2
F2' F 0.888(2) 0.1003(4) 0.1730(15) 0.114(5) Uani 0.334(8) 1 d D U P C 2
O2' O 1.125(2) 0.1384(4) 0.1335(16) 0.088(5) Uani 0.334(8) 1 d D U P C 2
F3' F 0.928(2) 0.1330(5) 0.2189(11) 0.090(5) Uani 0.334(8) 1 d D U P C 2
C9' C 0.462(2) 0.3766(5) 0.0038(16) 0.131(4) Uani 0.336(7) 1 d D U P D 2
O9' O 0.400(4) 0.3696(8) -0.1431(19) 0.184(9) Uani 0.336(7) 1 d D U P D 2
C10' C 0.389(3) 0.3619(7) -0.0741(17) 0.135(5) Uani 0.336(7) 1 d D U P D 2
O10' O 0.273(2) 0.3614(5) -0.0628(11) 0.111(5) Uani 0.336(7) 1 d D U P D 2
F13' F 0.541(3) 0.3943(5) -0.0131(18) 0.170(8) Uani 0.336(7) 1 d D U P D 2
F14' F 0.359(3) 0.3861(6) 0.0327(15) 0.158(7) Uani 0.336(7) 1 d D U P D 2
F15' F 0.558(2) 0.3653(5) 0.0640(13) 0.126(5) Uani 0.336(7) 1 d D U P D 2
C1A C 0.9158(5) 0.08556(8) -0.4678(3) 0.0309(10) Uani 1 1 d . . . . .
N1A N 0.9159(6) 0.03290(9) -0.5955(4) 0.0572(14) Uani 1 1 d . . . . .
O1A O 0.9568(5) 0.17778(7) -0.2515(3) 0.0469(10) Uani 1 1 d . . . . .
C2A C 0.9228(5) 0.06220(9) -0.4882(4) 0.0390(11) Uani 1 1 d . . . . .
H2AA H 0.936086 0.050454 -0.445812 0.047 Uiso 1 1 calc R U . . .
N2A N 0.9946(5) 0.13763(9) -0.1447(3) 0.0425(10) Uani 1 1 d . . . . .
O2A O 0.8968(4) 0.19459(6) -0.3928(3) 0.0457(9) Uani 1 1 d . . . . .
H2A H 0.905245 0.193536 -0.341028 0.069 Uiso 1 1 calc R U . . .
C3A C 0.9104(5) 0.05572(10) -0.5717(4) 0.0448(13) Uani 1 1 d . . . . .
O3A O 0.9336(3) 0.08948(6) -0.3835(2) 0.0307(7) Uani 1 1 d . . . . .
C4A C 0.8996(6) 0.07461(10) -0.6306(4) 0.0420(12) Uani 1 1 d . . . . .
H4A H 0.898489 0.071104 -0.686921 0.050 Uiso 1 1 calc R U . . .
C5A C 0.8909(5) 0.09739(9) -0.6078(3) 0.0341(10) Uani 1 1 d . . . . .
H5A H 0.883928 0.109273 -0.649202 0.041 Uiso 1 1 calc R U . . .
C6A C 0.8916(4) 0.10446(8) -0.5252(3) 0.0282(9) Uani 1 1 d . . . . .
C7A C 0.8759(4) 0.12777(8) -0.4966(3) 0.0239(8) Uani 1 1 d . . . . .
C8A C 0.9073(4) 0.13101(8) -0.4095(3) 0.0272(9) Uani 1 1 d . . . . .
C9A C 0.9125(5) 0.15362(8) -0.3710(3) 0.0289(9) Uani 1 1 d . . . . .
C10A C 0.9445(5) 0.15649(9) -0.2838(3) 0.0337(10) Uani 1 1 d . . . . .
C11A C 0.9688(5) 0.13584(10) -0.2284(3) 0.0336(10) Uani 1 1 d . . . . .
C12A C 0.9650(5) 0.11391(10) -0.2676(3) 0.0340(10) Uani 1 1 d . . . . .
H12A H 0.982378 0.100096 -0.233906 0.041 Uiso 1 1 calc R U . . .
C13A C 0.9366(4) 0.11169(8) -0.3539(3) 0.0270(9) Uani 1 1 d . . . . .
C14A C 0.8300(4) 0.14859(8) -0.5511(3) 0.0266(9) Uani 1 1 d . . . . .
C15A C 0.7665(5) 0.14706(10) -0.6373(3) 0.0346(10) Uani 1 1 d . . . . .
H15A H 0.746421 0.131980 -0.662539 0.042 Uiso 1 1 calc R U . . .
C16A C 0.7330(5) 0.16693(11) -0.6857(3) 0.0404(12) Uani 1 1 d . . . . .
H16A H 0.694088 0.165376 -0.744361 0.048 Uiso 1 1 calc R U . . .
C17A C 0.7551(5) 0.18928(11) -0.6504(4) 0.0448(13) Uani 1 1 d . . . . .
H17A H 0.734830 0.202951 -0.684603 0.054 Uiso 1 1 calc R U . . .
C18A C 0.8070(5) 0.19132(10) -0.5649(4) 0.0385(11) Uani 1 1 d . . . . .
H18A H 0.817926 0.206500 -0.539635 0.046 Uiso 1 1 calc R U . . .
C19A C 0.8442(5) 0.17099(8) -0.5142(3) 0.0302(10) Uani 1 1 d . . . . .
C20A C 0.8882(5) 0.17429(8) -0.4242(3) 0.0316(10) Uani 1 1 d . . . . .
C21A C 0.9272(7) 0.01366(11) -0.5355(6) 0.0634(19) Uani 1 1 d . . . . .
H21G H 0.992368 0.018187 -0.482320 0.076 Uiso 1 1 calc R U . . .
H21H H 0.962898 -0.000428 -0.557609 0.076 Uiso 1 1 calc R U . . .
C22A C 0.7936(9) 0.00712(14) -0.5172(8) 0.086(3) Uani 1 1 d . . . . .
H22J H 0.729872 0.001824 -0.568983 0.128 Uiso 1 1 calc R U . . .
H22K H 0.757444 0.020970 -0.495286 0.128 Uiso 1 1 calc R U . . .
H22L H 0.808581 -0.005574 -0.475500 0.128 Uiso 1 1 calc R U . . .
C23A C 0.9033(8) 0.02687(14) -0.6850(6) 0.072(2) Uani 1 1 d . . . . .
H23G H 0.938953 0.010801 -0.688111 0.086 Uiso 1 1 calc R U . . .
H23H H 0.958042 0.038001 -0.707970 0.086 Uiso 1 1 calc R U . . .
C24A C 0.7613(9) 0.02787(17) -0.7379(7) 0.092(3) Uani 1 1 d . . . . .
H24J H 0.757459 0.022890 -0.795241 0.138 Uiso 1 1 calc R U . . .
H24K H 0.727674 0.044044 -0.738772 0.138 Uiso 1 1 calc R U . . .
H24L H 0.705855 0.017313 -0.714327 0.138 Uiso 1 1 calc R U . . .
C25A C 1.0221(7) 0.11628(13) -0.0920(3) 0.0527(15) Uani 1 1 d . . . . .
H25G H 1.077654 0.120548 -0.035440 0.063 Uiso 1 1 calc R U . . .
H25H H 1.073382 0.104937 -0.116758 0.063 Uiso 1 1 calc R U . . .
C26A C 0.8962(8) 0.10483(16) -0.0846(4) 0.0662(19) Uani 1 1 d . . . . .
H26J H 0.842500 0.100050 -0.140355 0.099 Uiso 1 1 calc R U . . .
H26K H 0.845201 0.116016 -0.060159 0.099 Uiso 1 1 calc R U . . .
H26L H 0.918355 0.090911 -0.048459 0.099 Uiso 1 1 calc R U . . .
C27A C 0.9797(6) 0.15919(13) -0.0978(4) 0.0527(16) Uani 1 1 d . . . . .
H27G H 0.943763 0.154803 -0.050114 0.063 Uiso 1 1 calc R U . . .
H27H H 0.914017 0.169762 -0.135056 0.063 Uiso 1 1 calc R U . . .
C28A C 1.1103(8) 0.17244(15) -0.0646(5) 0.069(2) Uani 1 1 d . . . . .
H28J H 1.147000 0.176727 -0.111358 0.103 Uiso 1 1 calc R U . . .
H28K H 1.174337 0.162383 -0.025140 0.103 Uiso 1 1 calc R U . . .
H28L H 1.093970 0.186778 -0.035713 0.103 Uiso 1 1 calc R U . . .
C1B C 0.4801(4) 0.19168(8) -0.5723(3) 0.0273(9) Uani 1 1 d . . . . .
N1B N 0.3852(5) 0.21070(8) -0.7910(3) 0.0367(9) Uani 1 1 d . . . . .
O1B O 0.6379(4) 0.15771(7) -0.1975(2) 0.0425(8) Uani 1 1 d . . . . .
H1B H 0.660081 0.143766 -0.204443 0.064 Uiso 1 1 calc R U . . .
C2B C 0.4496(5) 0.20626(9) -0.6407(3) 0.0317(10) Uani 1 1 d . . . . .
H2B H 0.459181 0.222842 -0.633193 0.038 Uiso 1 1 calc R U . . .
N2B N 0.5870(5) 0.20715(8) -0.2055(3) 0.0404(10) Uani 1 1 d . . . . .
O2B O 0.6157(4) 0.11945(7) -0.2684(2) 0.0402(8) Uani 1 1 d . . . . .
C3B C 0.4042(5) 0.19681(9) -0.7222(3) 0.0296(9) Uani 1 1 d . . . . .
O3B O 0.5215(3) 0.20296(6) -0.4975(2) 0.0318(7) Uani 1 1 d . . . . .
C4B C 0.3769(5) 0.17192(8) -0.7281(3) 0.0301(9) Uani 1 1 d . . . . .
H4B H 0.333876 0.165183 -0.781043 0.036 Uiso 1 1 calc R U . . .
C5B C 0.4117(5) 0.15791(8) -0.6591(3) 0.0292(9) Uani 1 1 d . . . . .
H5B H 0.394060 0.141492 -0.666130 0.035 Uiso 1 1 calc R U . . .
C6B C 0.4734(5) 0.16645(8) -0.5767(3) 0.0266(9) Uani 1 1 d . . . . .
C7B C 0.5207(4) 0.15325(8) -0.5014(3) 0.0267(9) Uani 1 1 d . . . . .
C8B C 0.5486(4) 0.16592(8) -0.4255(3) 0.0273(9) Uani 1 1 d . . . . .
C9B C 0.5817(5) 0.15496(9) -0.3445(3) 0.0303(9) Uani 1 1 d . . . . .
C10B C 0.6023(5) 0.16842(10) -0.2698(3) 0.0341(10) Uani 1 1 d . . . . .
C11B C 0.5837(5) 0.19390(9) -0.2737(3) 0.0350(10) Uani 1 1 d . . . . .
C12B C 0.5628(5) 0.20415(9) -0.3533(3) 0.0338(10) Uani 1 1 d . . . . .
H12B H 0.560529 0.220847 -0.358065 0.041 Uiso 1 1 calc R U . . .
C13B C 0.5453(5) 0.19064(8) -0.4251(3) 0.0292(9) Uani 1 1 d . . . . .
C14B C 0.5420(4) 0.12778(8) -0.4966(3) 0.0267(9) Uani 1 1 d . . . . .
C15B C 0.5457(4) 0.11348(8) -0.5654(3) 0.0280(9) Uani 1 1 d . . . . .
H15B H 0.535027 0.120542 -0.618889 0.034 Uiso 1 1 calc R U . . .
C16B C 0.5646(5) 0.08941(9) -0.5570(3) 0.0344(10) Uani 1 1 d . . . . .
H16B H 0.565826 0.080218 -0.604786 0.041 Uiso 1 1 calc R U . . .
C17B C 0.5817(5) 0.07843(9) -0.4801(3) 0.0347(10) Uani 1 1 d . . . . .
H17B H 0.589589 0.061757 -0.475966 0.042 Uiso 1 1 calc R U . . .
C18B C 0.5873(5) 0.09166(9) -0.4100(3) 0.0341(10) Uani 1 1 d . . . . .
H18B H 0.603527 0.084228 -0.356790 0.041 Uiso 1 1 calc R U . . .
C19B C 0.5692(4) 0.11620(8) -0.4168(3) 0.0293(9) Uani 1 1 d . . . . .
C20B C 0.5895(5) 0.12996(9) -0.3398(3) 0.0314(10) Uani 1 1 d . . . . .
C21B C 0.4292(7) 0.23536(10) -0.7852(4) 0.0467(13) Uani 1 1 d . . . . .
H21I H 0.461487 0.239207 -0.834772 0.056 Uiso 1 1 calc R U . . .
H21J H 0.505263 0.237280 -0.734725 0.056 Uiso 1 1 calc R U . . .
C22B C 0.3200(9) 0.25264(12) -0.7804(5) 0.0644(19) Uani 1 1 d . . . . .
H22M H 0.246074 0.251432 -0.831460 0.097 Uiso 1 1 calc R U . . .
H22N H 0.355995 0.268716 -0.775170 0.097 Uiso 1 1 calc R U . . .
H22O H 0.287253 0.248954 -0.731490 0.097 Uiso 1 1 calc R U . . .
C23B C 0.3320(6) 0.20140(10) -0.8760(3) 0.0387(11) Uani 1 1 d . . . . .
H23I H 0.286920 0.214271 -0.913392 0.046 Uiso 1 1 calc R U . . .
H23J H 0.264525 0.189112 -0.875355 0.046 Uiso 1 1 calc R U . . .
C24B C 0.4427(7) 0.19079(13) -0.9108(4) 0.0528(15) Uani 1 1 d . . . . .
H24M H 0.407267 0.187821 -0.971049 0.079 Uiso 1 1 calc R U . . .
H24N H 0.473659 0.175928 -0.881938 0.079 Uiso 1 1 calc R U . . .
H24O H 0.517746 0.201873 -0.901766 0.079 Uiso 1 1 calc R U . . .
C25B C 0.5773(6) 0.23301(10) -0.2129(4) 0.0461(13) Uani 1 1 d . . . . .
H25I H 0.626887 0.238410 -0.253039 0.055 Uiso 1 1 calc R U . . .
H25J H 0.620127 0.240163 -0.157714 0.055 Uiso 1 1 calc R U . . .
C26B C 0.4350(7) 0.24137(12) -0.2422(5) 0.0550(15) Uani 1 1 d . . . . .
H26M H 0.392660 0.234574 -0.297318 0.082 Uiso 1 1 calc R U . . .
H26N H 0.433518 0.258618 -0.246256 0.082 Uiso 1 1 calc R U . . .
H26O H 0.386010 0.236385 -0.201989 0.082 Uiso 1 1 calc R U . . .
C27B C 0.5672(6) 0.19800(13) -0.1261(4) 0.0498(14) Uani 1 1 d . . . . .
H27I H 0.532533 0.181669 -0.134762 0.060 Uiso 1 1 calc R U . . .
H27J H 0.499755 0.207789 -0.109210 0.060 Uiso 1 1 calc R U . . .
C28B C 0.6958(7) 0.19819(16) -0.0568(4) 0.0635(18) Uani 1 1 d . . . . .
H28M H 0.763953 0.189039 -0.074292 0.095 Uiso 1 1 calc R U . . .
H28N H 0.680314 0.191168 -0.006127 0.095 Uiso 1 1 calc R U . . .
H28O H 0.726781 0.214476 -0.045123 0.095 Uiso 1 1 calc R U . . .
C1C C 0.2422(5) 0.07647(8) -0.4958(3) 0.0316(10) Uani 1 1 d . . . . .
N1C N 0.2431(6) 0.03553(9) -0.6658(3) 0.0505(12) Uani 1 1 d D U . . .
O1C O 0.3164(4) 0.15000(7) -0.2028(2) 0.0425(9) Uani 1 1 d . . . . .
C2C C 0.2466(5) 0.05554(9) -0.5371(3) 0.0360(11) Uani 1 1 d . . . . .
H2CA H 0.254524 0.041034 -0.507412 0.043 Uiso 1 1 calc R U . . .
N2C N 0.3543(5) 0.10290(9) -0.1344(3) 0.0405(10) Uani 1 1 d . . . . .
O2C O 0.2682(4) 0.17657(6) -0.3215(2) 0.0371(8) Uani 1 1 d . . . . .
H2C H 0.271539 0.172004 -0.272690 0.056 Uiso 1 1 calc R U . . .
C3C C 0.2394(6) 0.05560(10) -0.6218(4) 0.0418(12) Uani 1 1 d . . . . .
O3C O 0.2554(3) 0.07417(6) -0.4115(2) 0.0311(7) Uani 1 1 d . . . . .
C4C C 0.2323(5) 0.07798(10) -0.6626(3) 0.0381(11) Uani 1 1 d . . . . .
H4C H 0.232817 0.078617 -0.719865 0.046 Uiso 1 1 calc R U . . .
C5C C 0.2247(5) 0.09855(9) -0.6205(3) 0.0324(10) Uani 1 1 d . . . . .
H5C H 0.219651 0.113087 -0.649716 0.039 Uiso 1 1 calc R U . . .
C6C C 0.2243(5) 0.09890(8) -0.5353(3) 0.0283(9) Uani 1 1 d . . . . .
C7C C 0.2166(4) 0.11921(8) -0.4851(3) 0.0251(9) Uani 1 1 d . . . . .
C8C C 0.2473(4) 0.11624(8) -0.3981(3) 0.0270(9) Uani 1 1 d . . . . .
C9C C 0.2632(4) 0.13514(8) -0.3398(3) 0.0283(9) Uani 1 1 d . . . . .
C10C C 0.2977(5) 0.13181(9) -0.2527(3) 0.0334(10) Uani 1 1 d . . . . .
C11C C 0.3184(5) 0.10741(9) -0.2178(3) 0.0333(10) Uani 1 1 d . . . . .
C12C C 0.3020(5) 0.08928(9) -0.2766(3) 0.0335(10) Uani 1 1 d . . . . .
H12C H 0.314576 0.073455 -0.257214 0.040 Uiso 1 1 calc R U . . .
C13C C 0.2681(4) 0.09344(8) -0.3621(3) 0.0275(9) Uani 1 1 d . . . . .
C14C C 0.1823(4) 0.14331(8) -0.5178(3) 0.0262(9) Uani 1 1 d . . . . .
C15C C 0.1201(5) 0.14825(9) -0.6020(3) 0.0293(9) Uani 1 1 d . . . . .
H15C H 0.093056 0.135560 -0.640296 0.035 Uiso 1 1 calc R U . . .
C16C C 0.0970(5) 0.17128(9) -0.6311(3) 0.0337(10) Uani 1 1 d . . . . .
H16C H 0.056075 0.174264 -0.688709 0.040 Uiso 1 1 calc R U . . .
C17C C 0.1341(5) 0.18993(9) -0.5751(3) 0.0367(11) Uani 1 1 d . . . . .
H17C H 0.123955 0.205663 -0.595495 0.044 Uiso 1 1 calc R U . . .
C18C C 0.1846(5) 0.18597(8) -0.4917(3) 0.0332(10) Uani 1 1 d . . . . .
H18C H 0.204370 0.198879 -0.453763 0.040 Uiso 1 1 calc R U . . .
C19C C 0.2080(4) 0.16250(9) -0.4611(3) 0.0286(9) Uani 1 1 d . . . . .
C20C C 0.2478(4) 0.15873(8) -0.3715(3) 0.0271(9) Uani 1 1 d . . . . .
C21C C 0.2525(7) 0.01219(11) -0.6233(5) 0.0579(17) Uani 1 1 d . . . . .
H21A H 0.210774 0.000077 -0.665234 0.070 Uiso 1 1 calc R U . . .
H21B H 0.201187 0.012799 -0.580756 0.070 Uiso 1 1 calc R U . . .
C22C C 0.3948(9) 0.00492(15) -0.5811(6) 0.078(2) Uani 1 1 d . . . . .
H22A H 0.445301 0.003644 -0.623232 0.118 Uiso 1 1 calc R U . . .
H22B H 0.394565 -0.010368 -0.553549 0.118 Uiso 1 1 calc R U . . .
H22C H 0.436623 0.016782 -0.539239 0.118 Uiso 1 1 calc R U . . .
C23C C 0.229(2) 0.0338(5) -0.7551(8) 0.055(4) Uani 0.436(16) 1 d D U P A 1
H23A H 0.163936 0.045717 -0.785737 0.066 Uiso 0.436(16) 1 calc R U P A 1
H23B H 0.195644 0.017950 -0.775892 0.066 Uiso 0.436(16) 1 calc R U P A 1
C24C C 0.3698(15) 0.0383(2) -0.7688(10) 0.052(4) Uani 0.436(16) 1 d D U P A 1
H24A H 0.369764 0.033520 -0.825684 0.077 Uiso 0.436(16) 1 calc R U P A 1
H24B H 0.436775 0.029095 -0.727953 0.077 Uiso 0.436(16) 1 calc R U P A 1
H24C H 0.391602 0.055115 -0.761171 0.077 Uiso 0.436(16) 1 calc R U P A 1
C25C C 0.3892(6) 0.07852(11) -0.1064(4) 0.0490(14) Uani 1 1 d . . . . .
H25A H 0.320506 0.067789 -0.140370 0.059 Uiso 1 1 calc R U . . .
H25B H 0.386391 0.077063 -0.047325 0.059 Uiso 1 1 calc R U . . .
C26C C 0.5236(7) 0.07062(13) -0.1129(5) 0.0635(18) Uani 1 1 d . . . . .
H26A H 0.528859 0.072495 -0.170778 0.095 Uiso 1 1 calc R U . . .
H26B H 0.536742 0.053989 -0.096586 0.095 Uiso 1 1 calc R U . . .
H26C H 0.593221 0.080177 -0.075455 0.095 Uiso 1 1 calc R U . . .
C27C C 0.3719(6) 0.12067(12) -0.0672(4) 0.0493(14) Uani 1 1 d . . . . .
H27A H 0.349840 0.113405 -0.018144 0.059 Uiso 1 1 calc R U . . .
H27B H 0.308189 0.133767 -0.087079 0.059 Uiso 1 1 calc R U . . .
C28C C 0.5126(7) 0.13062(13) -0.0398(4) 0.0604(17) Uani 1 1 d . . . . .
H28A H 0.532039 0.139210 -0.086585 0.091 Uiso 1 1 calc R U . . .
H28B H 0.576750 0.117687 -0.022671 0.091 Uiso 1 1 calc R U . . .
H28C H 0.519850 0.141386 0.007531 0.091 Uiso 1 1 calc R U . . .
C29C C 0.2671(17) 0.0366(4) -0.7484(7) 0.057(3) Uani 0.564(16) 1 d D U P A 2
H29A H 0.323693 0.022992 -0.754742 0.069 Uiso 0.564(16) 1 calc R U P A 2
H29B H 0.317226 0.051156 -0.752584 0.069 Uiso 0.564(16) 1 calc R U P A 2
C30C C 0.1359(13) 0.0361(2) -0.8215(8) 0.063(4) Uani 0.564(16) 1 d D U P A 2
H30A H 0.155946 0.040915 -0.873780 0.095 Uiso 0.564(16) 1 calc R U P A 2
H30B H 0.070671 0.047046 -0.808923 0.095 Uiso 0.564(16) 1 calc R U P A 2
H30C H 0.098751 0.020125 -0.827798 0.095 Uiso 0.564(16) 1 calc R U P A 2
C1D C 0.8860(5) 0.30869(9) -0.2939(3) 0.0343(10) Uani 1 1 d . . . . .
N1D N 0.9816(5) 0.28720(8) -0.0789(3) 0.0417(10) Uani 1 1 d . . . . .
O1D O 0.7357(5) 0.34730(9) -0.6629(3) 0.0564(11) Uani 1 1 d . . . . .
C2D C 0.9146(5) 0.29303(9) -0.2276(3) 0.0344(10) Uani 1 1 d . . . . .
H2DA H 0.899936 0.276621 -0.237535 0.041 Uiso 1 1 calc R U . . .
N2D N 0.7489(8) 0.29706(12) -0.6634(4) 0.0702(17) Uani 1 1 d D U . . .
O2D O 0.7740(5) 0.38469(8) -0.5846(3) 0.0511(10) Uani 1 1 d . . . . .
H2D H 0.760393 0.375126 -0.624758 0.077 Uiso 1 1 calc R U . . .
C3D C 0.9651(5) 0.30137(9) -0.1457(4) 0.0362(11) Uani 1 1 d . . . . .
O3D O 0.8382(4) 0.29817(6) -0.3701(2) 0.0377(8) Uani 1 1 d . . . . .
C4D C 0.9976(5) 0.32608(9) -0.1360(3) 0.0355(11) Uani 1 1 d . . . . .
H4D H 1.041771 0.332011 -0.082011 0.043 Uiso 1 1 calc R U . . .
C5D C 0.9663(5) 0.34116(9) -0.2025(3) 0.0317(10) Uani 1 1 d . . . . .
H5D H 0.988872 0.357364 -0.193431 0.038 Uiso 1 1 calc R U . . .
C6D C 0.9007(5) 0.33342(8) -0.2856(3) 0.0301(10) Uani 1 1 d . . . . .
C7D C 0.8538(4) 0.34763(8) -0.3584(3) 0.0301(10) Uani 1 1 d . . . . .
C8D C 0.8197(5) 0.33605(9) -0.4363(3) 0.0337(10) Uani 1 1 d . . . . .
C9D C 0.7900(5) 0.34789(10) -0.5150(4) 0.0383(11) Uani 1 1 d . . . . .
C10D C 0.7631(6) 0.33568(11) -0.5915(4) 0.0455(13) Uani 1 1 d . . . . .
C11D C 0.7666(7) 0.30969(12) -0.5922(4) 0.0522(15) Uani 1 1 d . . . . .
C12D C 0.7881(6) 0.29859(11) -0.5151(4) 0.0463(13) Uani 1 1 d . . . . .
H12D H 0.783441 0.281878 -0.513155 0.056 Uiso 1 1 calc R U . . .
C13D C 0.8160(5) 0.31116(9) -0.4413(3) 0.0369(11) Uani 1 1 d . . . . .
C14D C 0.8388(4) 0.37354(8) -0.3601(3) 0.0301(10) Uani 1 1 d . . . . .
C15D C 0.8390(5) 0.38687(9) -0.2887(3) 0.0345(10) Uani 1 1 d . . . . .
H15D H 0.846989 0.379065 -0.236765 0.041 Uiso 1 1 calc R U . . .
C16D C 0.8277(5) 0.41141(9) -0.2926(4) 0.0394(11) Uani 1 1 d . . . . .
H16D H 0.826835 0.420029 -0.243480 0.047 Uiso 1 1 calc R U . . .
C17D C 0.8177(6) 0.42328(10) -0.3666(4) 0.0459(13) Uani 1 1 d . . . . .
H17D H 0.815910 0.440031 -0.368257 0.055 Uiso 1 1 calc R U . . .
C18D C 0.8104(6) 0.41020(10) -0.4395(4) 0.0440(13) Uani 1 1 d . . . . .
H18D H 0.800054 0.418199 -0.491270 0.053 Uiso 1 1 calc R U . . .
C19D C 0.8179(5) 0.38591(9) -0.4374(3) 0.0351(11) Uani 1 1 d . . . . .
C20D C 0.7942(5) 0.37337(10) -0.5159(4) 0.0382(11) Uani 1 1 d . . . . .
C21D C 0.9322(7) 0.26273(10) -0.0875(4) 0.0520(15) Uani 1 1 d . . . . .
H21C H 0.851576 0.261846 -0.135593 0.062 Uiso 1 1 calc R U . . .
H21D H 0.905291 0.258368 -0.036380 0.062 Uiso 1 1 calc R U . . .
C22D C 1.0343(10) 0.24495(13) -0.1006(6) 0.076(2) Uani 1 1 d . . . . .
H22D H 1.053785 0.248018 -0.154478 0.113 Uiso 1 1 calc R U . . .
H22E H 0.998203 0.228976 -0.100770 0.113 Uiso 1 1 calc R U . . .
H22F H 1.116722 0.246398 -0.055190 0.113 Uiso 1 1 calc R U . . .
C23D C 1.0389(6) 0.29538(12) 0.0070(4) 0.0520(15) Uani 1 1 d . . . . .
H23C H 1.110572 0.306944 0.007429 0.062 Uiso 1 1 calc R U . . .
H23D H 1.079865 0.281832 0.042340 0.062 Uiso 1 1 calc R U . . .
C24D C 0.9374(8) 0.30653(14) 0.0437(4) 0.0604(17) Uani 1 1 d . . . . .
H24D H 0.900406 0.320526 0.010961 0.091 Uiso 1 1 calc R U . . .
H24E H 0.979753 0.311139 0.101836 0.091 Uiso 1 1 calc R U . . .
H24F H 0.865349 0.295248 0.042550 0.091 Uiso 1 1 calc R U . . .
C25D C 0.7664(9) 0.27077(14) -0.6594(5) 0.070(2) Uani 1 1 d . . . . .
H25C H 0.715534 0.264167 -0.621897 0.084 Uiso 1 1 calc R U . . .
H25D H 0.728236 0.264118 -0.716118 0.084 Uiso 1 1 calc R U . . .
C26D C 0.9089(12) 0.26325(17) -0.6287(7) 0.087(3) Uani 1 1 d . . . . .
H26D H 0.959047 0.268998 -0.667259 0.130 Uiso 1 1 calc R U . . .
H26E H 0.913507 0.245998 -0.626032 0.130 Uiso 1 1 calc R U . . .
H26F H 0.947646 0.269820 -0.572729 0.130 Uiso 1 1 calc R U . . .
C27D C 0.6839(12) 0.3052(3) -0.7510(7) 0.062(4) Uani 0.564(19) 1 d D U P B 1
H27C H 0.621923 0.293124 -0.782691 0.075 Uiso 0.564(19) 1 calc R U P B 1
H27D H 0.633911 0.320088 -0.750674 0.075 Uiso 0.564(19) 1 calc R U P B 1
C28D C 0.7992(16) 0.3090(3) -0.7880(10) 0.075(5) Uani 0.564(19) 1 d D U P B 1
H28D H 0.767992 0.317123 -0.841948 0.113 Uiso 0.564(19) 1 calc R U P B 1
H28E H 0.837564 0.293684 -0.796609 0.113 Uiso 0.564(19) 1 calc R U P B 1
H28F H 0.867580 0.318570 -0.749723 0.113 Uiso 0.564(19) 1 calc R U P B 1
C29D C 0.8005(17) 0.3064(4) -0.7404(10) 0.066(5) Uani 0.436(19) 1 d D U P B 2
H29C H 0.853565 0.320987 -0.724249 0.080 Uiso 0.436(19) 1 calc R U P B 2
H29D H 0.858488 0.294377 -0.756390 0.080 Uiso 0.436(19) 1 calc R U P B 2
C30D C 0.682(2) 0.3113(6) -0.8127(10) 0.104(9) Uani 0.436(19) 1 d D U P B 2
H30D H 0.709143 0.310364 -0.865146 0.156 Uiso 0.436(19) 1 calc R U P B 2
H30E H 0.647742 0.327066 -0.806833 0.156 Uiso 0.436(19) 1 calc R U P B 2
H30F H 0.612505 0.299536 -0.813706 0.156 Uiso 0.436(19) 1 calc R U P B 2
C1E C 0.4814(6) 0.41341(11) -0.3798(4) 0.0455(13) Uani 1 1 d . . . . .
N1E N 0.4986(8) 0.46363(11) -0.2385(5) 0.081(2) Uani 1 1 d . . . . .
O1E O 0.3959(6) 0.32563(9) -0.6169(3) 0.0610(12) Uani 1 1 d . . . . .
H1E H 0.439205 0.314957 -0.586180 0.091 Uiso 1 1 calc R U . . .
C2E C 0.4830(6) 0.43640(11) -0.3519(5) 0.0555(17) Uani 1 1 d . . . . .
H2E H 0.474142 0.449023 -0.390711 0.067 Uiso 1 1 calc R U . . .
N2E N 0.3801(6) 0.36689(13) -0.7141(4) 0.0627(16) Uani 1 1 d . . . . .
O2E O 0.4496(5) 0.30620(7) -0.4791(3) 0.0563(11) Uani 1 1 d . . . . .
C3E C 0.4973(7) 0.44125(13) -0.2679(5) 0.0619(18) Uani 1 1 d . . . . .
O3E O 0.4622(4) 0.41088(7) -0.4637(3) 0.0465(9) Uani 1 1 d . . . . .
C4E C 0.5033(7) 0.42156(13) -0.2124(5) 0.0637(19) Uani 1 1 d . . . . .
H4E H 0.506243 0.424257 -0.155299 0.076 Uiso 1 1 calc R U . . .
C5E C 0.5047(6) 0.39911(11) -0.2408(4) 0.0489(14) Uani 1 1 d . . . . .
H5E H 0.509360 0.386526 -0.202247 0.059 Uiso 1 1 calc R U . . .
C6E C 0.4996(5) 0.39352(10) -0.3253(4) 0.0408(12) Uani 1 1 d . . . . .
C7E C 0.5069(5) 0.37075(10) -0.3598(4) 0.0368(11) Uani 1 1 d . . . . .
C8E C 0.4726(5) 0.36912(9) -0.4477(3) 0.0357(11) Uani 1 1 d . . . . .
C9E C 0.4552(6) 0.34712(10) -0.4915(4) 0.0396(12) Uani 1 1 d . . . . .
C10E C 0.4195(6) 0.34560(11) -0.5785(4) 0.0464(13) Uani 1 1 d . . . . .
C11E C 0.4069(6) 0.36724(13) -0.6294(4) 0.0493(15) Uani 1 1 d . . . . .
C12E C 0.4196(6) 0.38838(11) -0.5845(4) 0.0445(13) Uani 1 1 d . . . . .
H12E H 0.406903 0.402820 -0.614717 0.053 Uiso 1 1 calc R U . . .
C13E C 0.4497(5) 0.38913(11) -0.4989(4) 0.0430(13) Uani 1 1 d . . . . .
C14E C 0.5472(5) 0.34902(10) -0.3097(3) 0.0350(11) Uani 1 1 d . . . . .
C15E C 0.6112(6) 0.34913(11) -0.2241(4) 0.0443(13) Uani 1 1 d . . . . .
H15E H 0.635738 0.363666 -0.195565 0.053 Uiso 1 1 calc R U . . .
C16E C 0.6392(6) 0.32794(12) -0.1804(4) 0.0501(14) Uani 1 1 d . . . . .
H16E H 0.681066 0.328203 -0.121873 0.060 Uiso 1 1 calc R U . . .
C17E C 0.6078(6) 0.30683(11) -0.2201(5) 0.0517(15) Uani 1 1 d . . . . .
H17E H 0.623802 0.292557 -0.188947 0.062 Uiso 1 1 calc R U . . .
C18E C 0.5520(6) 0.30629(11) -0.3065(4) 0.0474(13) Uani 1 1 d . . . . .
H18E H 0.533439 0.291569 -0.334600 0.057 Uiso 1 1 calc R U . . .
C19E C 0.5236(5) 0.32688(10) -0.3513(4) 0.0402(12) Uani 1 1 d . . . . .
C20E C 0.4734(6) 0.32595(10) -0.4437(4) 0.0422(12) Uani 1 1 d . . . . .
C21E C 0.4871(9) 0.48409(15) -0.2982(8) 0.087(3) Uani 1 1 d . . . . .
H21K H 0.422787 0.479991 -0.352239 0.104 Uiso 1 1 calc R U . . .
H21L H 0.451403 0.497949 -0.274868 0.104 Uiso 1 1 calc R U . . .
C22E C 0.6194(12) 0.49052(18) -0.3138(10) 0.110(4) Uani 1 1 d . . . . .
H22P H 0.606557 0.503555 -0.354042 0.165 Uiso 1 1 calc R U . . .
H22Q H 0.655584 0.476824 -0.336551 0.165 Uiso 1 1 calc R U . . .
H22R H 0.682214 0.495349 -0.260920 0.165 Uiso 1 1 calc R U . . .
C23E C 0.5206(16) 0.4688(2) -0.1481(9) 0.131(5) Uani 1 1 d . . . . .
H23K H 0.492058 0.485156 -0.141538 0.157 Uiso 1 1 calc R U . . .
H23L H 0.463917 0.458103 -0.124827 0.157 Uiso 1 1 calc R U . . .
C24E C 0.6559(17) 0.4660(3) -0.1012(13) 0.168(8) Uani 1 1 d . . . . .
H24P H 0.711490 0.477745 -0.119636 0.252 Uiso 1 1 calc R U . . .
H24Q H 0.686804 0.450145 -0.110111 0.252 Uiso 1 1 calc R U . . .
H24R H 0.662971 0.468298 -0.041447 0.252 Uiso 1 1 calc R U . . .
C25E C 0.3614(8) 0.38882(18) -0.7615(5) 0.074(2) Uani 1 1 d . . . . .
H25K H 0.311597 0.400097 -0.735473 0.089 Uiso 1 1 calc R U . . .
H25L H 0.306896 0.385679 -0.819362 0.089 Uiso 1 1 calc R U . . .
C26E C 0.4972(9) 0.4002(2) -0.7648(7) 0.097(3) Uani 1 1 d . . . . .
H26P H 0.479602 0.414638 -0.798696 0.145 Uiso 1 1 calc R U . . .
H26Q H 0.547340 0.389077 -0.790053 0.145 Uiso 1 1 calc R U . . .
H26R H 0.549680 0.404120 -0.707833 0.145 Uiso 1 1 calc R U . . .
C27E C 0.3881(9) 0.34590(19) -0.7657(5) 0.079(3) Uani 1 1 d . . . . .
H27K H 0.450260 0.334349 -0.730750 0.095 Uiso 1 1 calc R U . . .
H27L H 0.425827 0.350686 -0.812212 0.095 Uiso 1 1 calc R U . . .
C28E C 0.2520(11) 0.3339(2) -0.8026(6) 0.103(4) Uani 1 1 d . . . . .
H28P H 0.265165 0.319393 -0.831793 0.154 Uiso 1 1 calc R U . . .
H28Q H 0.193007 0.344584 -0.842276 0.154 Uiso 1 1 calc R U . . .
H28R H 0.211257 0.329958 -0.757238 0.154 Uiso 1 1 calc R U . . .
C1F C 0.1586(5) 0.42376(9) -0.3433(4) 0.0393(12) Uani 1 1 d . . . . .
N1F N 0.1673(8) 0.46236(11) -0.1640(5) 0.079(2) Uani 1 1 d . . . . .
O1F O 0.0594(5) 0.35514(9) -0.6509(3) 0.0545(11) Uani 1 1 d . . . . .
C2F C 0.1592(6) 0.44384(10) -0.2971(5) 0.0528(16) Uani 1 1 d . . . . .
H2FA H 0.156410 0.458812 -0.323231 0.063 Uiso 1 1 calc R U . . .
N2F N 0.0325(6) 0.40282(12) -0.7081(3) 0.0612(16) Uani 1 1 d . . . . .
O2F O 0.0973(4) 0.32648(7) -0.5371(3) 0.0479(10) Uani 1 1 d . . . . .
H2F H 0.125398 0.329797 -0.578932 0.072 Uiso 1 1 calc R U . . .
C3F C 0.1640(7) 0.44257(11) -0.2120(5) 0.0568(17) Uani 1 1 d . . . . .
O3F O 0.1443(4) 0.42722(6) -0.4261(3) 0.0432(9) Uani 1 1 d . . . . .
C4F C 0.1694(6) 0.41987(11) -0.1762(4) 0.0515(15) Uani 1 1 d . . . . .
H4F H 0.173186 0.418389 -0.118391 0.062 Uiso 1 1 calc R U . . .
C5F C 0.1692(5) 0.39995(10) -0.2229(4) 0.0409(12) Uani 1 1 d . . . . .
H5F H 0.169085 0.385056 -0.196604 0.049 Uiso 1 1 calc R U . . .
C6F C 0.1691(5) 0.40043(9) -0.3086(4) 0.0357(11) Uani 1 1 d . . . . .
C7F C 0.1716(5) 0.38094(9) -0.3627(3) 0.0315(10) Uani 1 1 d . . . . .
C8F C 0.1408(5) 0.38546(9) -0.4493(3) 0.0334(10) Uani 1 1 d . . . . .
C9F C 0.1186(5) 0.36753(10) -0.5104(3) 0.0343(11) Uani 1 1 d . . . . .
C10F C 0.0817(5) 0.37240(11) -0.5980(4) 0.0426(12) Uani 1 1 d . . . . .
C11F C 0.0685(6) 0.39716(12) -0.6261(4) 0.0491(15) Uani 1 1 d . . . . .
C12F C 0.0923(6) 0.41422(11) -0.5647(4) 0.0452(13) Uani 1 1 d . . . . .
H12F H 0.086392 0.430327 -0.581177 0.054 Uiso 1 1 calc R U . . .
C13F C 0.1246(5) 0.40888(10) -0.4800(4) 0.0394(12) Uani 1 1 d . . . . .
C14F C 0.1986(5) 0.35644(8) -0.3353(3) 0.0307(10) Uani 1 1 d . . . . .
C15F C 0.2601(5) 0.34978(9) -0.2536(3) 0.0322(10) Uani 1 1 d . . . . .
H15F H 0.292661 0.361654 -0.212768 0.039 Uiso 1 1 calc R U . . .
C16F C 0.2755(5) 0.32628(9) -0.2296(4) 0.0382(11) Uani 1 1 d . . . . .
H16F H 0.316720 0.322427 -0.172655 0.046 Uiso 1 1 calc R U . . .
C17F C 0.2318(5) 0.30845(9) -0.2869(4) 0.0403(12) Uani 1 1 d . . . . .
H17F H 0.237747 0.292421 -0.269636 0.048 Uiso 1 1 calc R U . . .
C18F C 0.1790(5) 0.31446(9) -0.3706(4) 0.0383(11) Uani 1 1 d . . . . .
H18F H 0.151752 0.302387 -0.411421 0.046 Uiso 1 1 calc R U . . .
C19F C 0.1656(5) 0.33795(9) -0.3952(3) 0.0326(10) Uani 1 1 d . . . . .
C20F C 0.1228(5) 0.34333(10) -0.4854(4) 0.0375(11) Uani 1 1 d . . . . .
C21F C 0.1656(10) 0.48607(13) -0.2017(7) 0.089(3) Uani 1 1 d . . . . .
H21E H 0.216972 0.485597 -0.244274 0.106 Uiso 1 1 calc R U . . .
H21F H 0.210445 0.497385 -0.157589 0.106 Uiso 1 1 calc R U . . .
C22F C 0.0258(12) 0.49468(17) -0.2425(8) 0.099(3) Uani 1 1 d . . . . .
H22G H -0.015805 0.484478 -0.290088 0.148 Uiso 1 1 calc R U . . .
H22H H 0.029678 0.510889 -0.262294 0.148 Uiso 1 1 calc R U . . .
H22I H -0.027177 0.494280 -0.201547 0.148 Uiso 1 1 calc R U . . .
C23F C 0.1519(12) 0.46103(15) -0.0792(6) 0.091(3) Uani 1 1 d . . . . .
H23E H 0.097590 0.446961 -0.074917 0.110 Uiso 1 1 calc R U . . .
H23F H 0.101882 0.475092 -0.068918 0.110 Uiso 1 1 calc R U . . .
C24F C 0.2834(19) 0.4597(2) -0.0111(8) 0.133(5) Uani 1 1 d . . . . .
H24G H 0.342219 0.448096 -0.027099 0.200 Uiso 1 1 calc R U . . .
H24H H 0.265871 0.454870 0.041920 0.200 Uiso 1 1 calc R U . . .
H24I H 0.326677 0.475179 -0.004142 0.200 Uiso 1 1 calc R U . . .
C25F C 0.0010(8) 0.42813(16) -0.7318(5) 0.076(2) Uani 1 1 d . . . . .
H25E H -0.000117 0.430542 -0.791202 0.091 Uiso 1 1 calc R U . . .
H25F H 0.071232 0.438405 -0.696776 0.091 Uiso 1 1 calc R U . . .
C26F C -0.1377(8) 0.43494(18) -0.7188(6) 0.086(3) Uani 1 1 d . . . . .
H26G H -0.208479 0.426488 -0.759618 0.129 Uiso 1 1 calc R U . . .
H26H H -0.151524 0.451969 -0.726729 0.129 Uiso 1 1 calc R U . . .
H26I H -0.140251 0.430639 -0.661872 0.129 Uiso 1 1 calc R U . . .
C27F C 0.0217(8) 0.38684(19) -0.7774(5) 0.077(2) Uani 1 1 d . . . . .
H27E H 0.082620 0.373313 -0.758623 0.092 Uiso 1 1 calc R U . . .
H27F H 0.050150 0.395055 -0.822588 0.092 Uiso 1 1 calc R U . . .
C28F C -0.1227(10) 0.3776(2) -0.8126(5) 0.091(3) Uani 1 1 d . . . . .
H28G H -0.124075 0.365609 -0.855359 0.137 Uiso 1 1 calc R U . . .
H28H H -0.181403 0.390727 -0.837632 0.137 Uiso 1 1 calc R U . . .
H28I H -0.154022 0.370693 -0.766961 0.137 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 2 1 0.1380
0 -3 -10 0.0824
-7 -1 3 0.4344
0 -1 10 0.0655
0 -37 0 0.0581
7 -7 -3 0.1432
0 37 1 0.0525
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
F1 C1 C2 111.6(8) . . ?
F1 C1 F2 103.8(9) . . ?
F2 C1 C2 112.5(9) . . ?
F3 C1 F1 105.9(9) . . ?
F3 C1 C2 113.0(9) . . ?
F3 C1 F2 109.5(10) . . ?
O1 C2 C1 110.3(8) . . ?
O1 C2 O2 127.7(10) . . ?
O2 C2 C1 122.0(9) . . ?
F4 C3 C4 104.3(9) . . ?
F5 C3 C4 116.4(8) . . ?
F5 C3 F4 100.9(11) . . ?
F6 C3 C4 118.8(8) . . ?
F6 C3 F4 100.4(9) . . ?
F6 C3 F5 112.3(9) . . ?
O3 C4 C3 119.3(7) . . ?
O3 C4 O4 129.5(7) . . ?
O4 C4 C3 111.2(6) . . ?
F7 C5 C6 110.6(4) . . ?
F7 C5 F8 105.9(6) . . ?
F7 C5 F9 109.3(6) . . ?
F8 C5 C6 112.6(5) . . ?
F8 C5 F9 105.2(5) . . ?
F9 C5 C6 113.0(6) . . ?
O5 C6 C5 112.0(5) . . ?
O6 C6 C5 118.1(6) . . ?
O6 C6 O5 129.9(6) . . ?
F10 C7 C8 108.1(5) . . ?
F11 C7 C8 113.5(6) . . ?
F11 C7 F10 107.3(6) . . ?
F11 C7 F12 108.5(5) . . ?
F12 C7 C8 113.1(6) . . ?
F12 C7 F10 105.9(5) . . ?
O7 C8 C7 117.4(6) . . ?
O7 C8 O8 128.8(5) . . ?
O8 C8 C7 113.7(5) . . ?
O9 C9 C10 116.3(13) . . ?
O10 C9 O9 130.4(16) . . ?
O10 C9 C10 113.1(12) . . ?
F13 C10 C9 109.1(12) . . ?
F13 C10 F15 108.0(13) . . ?
F14 C10 C9 109.1(12) . . ?
F14 C10 F13 103.0(11) . . ?
F14 C10 F15 116.0(14) . . ?
F15 C10 C9 111.2(12) . . ?
F16 C11 C12 110.5(6) . . ?
F16 C11 F18 107.6(9) . . ?
F17 C11 C12 114.4(8) . . ?
F17 C11 F16 106.0(9) . . ?
F17 C11 F18 104.9(7) . . ?
F18 C11 C12 113.0(6) . . ?
O11 C12 C11 116.6(8) . . ?
O11 C12 O12 131.2(8) . . ?
O12 C12 C11 112.2(8) . . ?
F19 C13 C14 114.0(8) . . ?
F19 C13 F20 112.4(9) . . ?
F19 C13 F21 101.7(8) . . ?
F20 C13 C14 113.1(7) . . ?
F20 C13 F21 107.2(7) . . ?
F21 C13 C14 107.4(8) . . ?
O13 C14 C13 112.6(7) . . ?
O13 C14 O14 128.4(8) . . ?
O14 C14 C13 119.0(7) . . ?
C14 O14 H14 109.5 . . ?
F22 C15 C16 111.1(6) . . ?
F22 C15 F23 106.1(7) . . ?
F23 C15 C16 110.0(6) . . ?
F24 C15 C16 112.6(8) . . ?
F24 C15 F22 111.0(8) . . ?
F24 C15 F23 105.8(6) . . ?
O15 C16 C15 114.6(6) . . ?
O15 C16 O16 128.9(7) . . ?
O16 C16 C15 116.4(6) . . ?
C16 O16 H16 109.5 . . ?
F25 C17 C18 113.4(5) . . ?
F25 C17 F26 106.7(5) . . ?
F25 C17 F27 106.9(6) . . ?
F26 C17 C18 113.0(6) . . ?
F26 C17 F27 106.3(6) . . ?
F27 C17 C18 110.3(5) . . ?
O17 C18 C17 118.4(6) . . ?
O17 C18 O18 129.8(6) . . ?
O18 C18 C17 111.8(5) . . ?
C18 O18 H18 109.5 . . ?
F28 C19 C20 113.7(6) . . ?
F28 C19 F29 108.6(5) . . ?
F29 C19 C20 110.4(6) . . ?
F30 C19 C20 108.8(5) . . ?
F30 C19 F28 107.3(6) . . ?
F30 C19 F29 107.9(6) . . ?
O19 C20 C19 118.0(6) . . ?
O19 C20 O20 130.1(6) . . ?
O20 C20 C19 111.7(6) . . ?
C20 O20 H20 109.5 . . ?
F31 C21 C22 111.8(11) . . ?
F31 C21 F32 108.6(12) . . ?
F32 C21 C22 113.7(9) . . ?
F33 C21 C22 113.6(11) . . ?
F33 C21 F31 105.5(11) . . ?
F33 C21 F32 102.9(10) . . ?
O21 C22 C21 116.4(10) . . ?
O21 C22 O22 122.4(13) . . ?
O22 C22 C21 119.8(10) . . ?
C22 O22 H22 109.5 . . ?
F34 C23 C24 111.8(7) . . ?
F34 C23 F35 105.1(7) . . ?
F35 C23 C24 112.0(8) . . ?
F36 C23 C24 111.2(6) . . ?
F36 C23 F34 106.9(9) . . ?
F36 C23 F35 109.5(8) . . ?
O23 C24 C23 116.8(9) . . ?
O23 C24 O24 130.6(7) . . ?
O24 C24 C23 112.6(8) . . ?
C24 O24 H24 109.5 . . ?
F1' C1' C2' 110.2(16) . . ?
F1' C1' F2' 106.4(19) . . ?
F2' C1' C2' 113.6(17) . . ?
F3' C1' F1' 112.7(19) . . ?
F3' C1' C2' 114.1(17) . . ?
F3' C1' F2' 99.2(18) . . ?
O1' C2' C1' 113.5(16) . . ?
O1' C2' O2' 129(2) . . ?
O2' C2' C1' 117.1(19) . . ?
F13' C9' C10' 114(2) . . ?
F13' C9' F14' 110(2) . . ?
F14' C9' C10' 104.2(18) . . ?
F15' C9' C10' 117(2) . . ?
F15' C9' F13' 98(2) . . ?
F15' C9' F14' 114(2) . . ?
O9' C10' C9' 115(3) . . ?
O9' C10' O10' 117(3) . . ?
O10' C10' C9' 99.3(19) . . ?
C2A C1A O3A 113.8(5) . . ?
C2A C1A C6A 125.4(5) . . ?
O3A C1A C6A 120.8(4) . . ?
C3A N1A C21A 121.2(6) . . ?
C3A N1A C23A 120.5(6) . . ?
C21A N1A C23A 118.3(5) . . ?
C1A C2A H2AA 120.1 . . ?
C1A C2A C3A 119.8(5) . . ?
C3A C2A H2AA 120.1 . . ?
C11A N2A C25A 120.1(5) . . ?
C11A N2A C27A 125.8(5) . . ?
C25A N2A C27A 113.6(5) . . ?
C20A O2A H2A 109.5 . . ?
N1A C3A C2A 122.3(6) . . ?
N1A C3A C4A 121.2(6) . . ?
C2A C3A C4A 116.4(5) . . ?
C13A O3A C1A 120.1(4) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A C3A 121.5(5) . . ?
C5A C4A H4A 119.3 . . ?
C4A C5A H5A 118.2 . . ?
C4A C5A C6A 123.6(5) . . ?
C6A C5A H5A 118.2 . . ?
C1A C6A C5A 112.8(4) . . ?
C1A C6A C7A 119.7(4) . . ?
C5A C6A C7A 127.5(4) . . ?
C6A C7A C14A 125.5(4) . . ?
C8A C7A C6A 116.5(4) . . ?
C8A C7A C14A 117.9(4) . . ?
C7A C8A C9A 123.2(4) . . ?
C7A C8A C13A 121.2(4) . . ?
C13A C8A C9A 115.6(4) . . ?
C8A C9A C20A 118.5(4) . . ?
C10A C9A C8A 122.3(4) . . ?
C10A C9A C20A 119.2(4) . . ?
O1A C10A C9A 119.8(5) . . ?
O1A C10A C11A 119.8(5) . . ?
C9A C10A C11A 120.3(4) . . ?
N2A C11A C10A 122.6(5) . . ?
N2A C11A C12A 121.3(5) . . ?
C12A C11A C10A 116.2(4) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A C11A 122.1(5) . . ?
C13A C12A H12A 119.0 . . ?
O3A C13A C8A 120.6(4) . . ?
O3A C13A C12A 115.9(4) . . ?
C12A C13A C8A 123.4(4) . . ?
C15A C14A C7A 123.7(4) . . ?
C19A C14A C7A 118.5(4) . . ?
C19A C14A C15A 117.7(4) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A C14A 121.3(5) . . ?
C16A C15A H15A 119.4 . . ?
C15A C16A H16A 119.5 . . ?
C15A C16A C17A 121.0(5) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A H17A 120.5 . . ?
C18A C17A C16A 119.0(5) . . ?
C18A C17A H17A 120.5 . . ?
C17A C18A H18A 119.7 . . ?
C17A C18A C19A 120.6(5) . . ?
C19A C18A H18A 119.7 . . ?
C14A C19A C18A 120.0(5) . . ?
C14A C19A C20A 122.2(4) . . ?
C18A C19A C20A 117.7(5) . . ?
O2A C20A C9A 120.6(5) . . ?
O2A C20A C19A 120.8(5) . . ?
C9A C20A C19A 118.5(4) . . ?
N1A C21A H21G 108.8 . . ?
N1A C21A H21H 108.8 . . ?
N1A C21A C22A 113.6(7) . . ?
H21G C21A H21H 107.7 . . ?
C22A C21A H21G 108.8 . . ?
C22A C21A H21H 108.8 . . ?
C21A C22A H22J 109.5 . . ?
C21A C22A H22K 109.5 . . ?
C21A C22A H22L 109.5 . . ?
H22J C22A H22K 109.5 . . ?
H22J C22A H22L 109.5 . . ?
H22K C22A H22L 109.5 . . ?
N1A C23A H23G 109.1 . . ?
N1A C23A H23H 109.1 . . ?
N1A C23A C24A 112.5(7) . . ?
H23G C23A H23H 107.8 . . ?
C24A C23A H23G 109.1 . . ?
C24A C23A H23H 109.1 . . ?
C23A C24A H24J 109.5 . . ?
C23A C24A H24K 109.5 . . ?
C23A C24A H24L 109.5 . . ?
H24J C24A H24K 109.5 . . ?
H24J C24A H24L 109.5 . . ?
H24K C24A H24L 109.5 . . ?
N2A C25A H25G 109.3 . . ?
N2A C25A H25H 109.3 . . ?
N2A C25A C26A 111.8(6) . . ?
H25G C25A H25H 107.9 . . ?
C26A C25A H25G 109.3 . . ?
C26A C25A H25H 109.3 . . ?
C25A C26A H26J 109.5 . . ?
C25A C26A H26K 109.5 . . ?
C25A C26A H26L 109.5 . . ?
H26J C26A H26K 109.5 . . ?
H26J C26A H26L 109.5 . . ?
H26K C26A H26L 109.5 . . ?
N2A C27A H27G 109.0 . . ?
N2A C27A H27H 109.0 . . ?
N2A C27A C28A 113.1(5) . . ?
H27G C27A H27H 107.8 . . ?
C28A C27A H27G 109.0 . . ?
C28A C27A H27H 109.0 . . ?
C27A C28A H28J 109.5 . . ?
C27A C28A H28K 109.5 . . ?
C27A C28A H28L 109.5 . . ?
H28J C28A H28K 109.5 . . ?
H28J C28A H28L 109.5 . . ?
H28K C28A H28L 109.5 . . ?
C2B C1B C6B 124.3(4) . . ?
O3B C1B C2B 114.6(4) . . ?
O3B C1B C6B 121.1(4) . . ?
C3B N1B C21B 121.8(5) . . ?
C3B N1B C23B 122.1(4) . . ?
C23B N1B C21B 115.9(4) . . ?
C10B O1B H1B 109.5 . . ?
C1B C2B H2B 119.8 . . ?
C1B C2B C3B 120.4(4) . . ?
C3B C2B H2B 119.8 . . ?
C11B N2B C25B 120.0(5) . . ?
C11B N2B C27B 124.8(5) . . ?
C25B N2B C27B 113.6(5) . . ?
N1B C3B C2B 121.3(5) . . ?
N1B C3B C4B 122.1(5) . . ?
C2B C3B C4B 116.6(4) . . ?
C13B O3B C1B 120.2(4) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B C3B 120.9(5) . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B H5B 118.1 . . ?
C4B C5B C6B 123.8(4) . . ?
C6B C5B H5B 118.1 . . ?
C5B C6B C1B 113.0(4) . . ?
C7B C6B C1B 118.7(4) . . ?
C7B C6B C5B 128.3(4) . . ?
C6B C7B C14B 125.4(4) . . ?
C8B C7B C6B 116.9(4) . . ?
C8B C7B C14B 117.7(4) . . ?
C7B C8B C9B 123.6(4) . . ?
C13B C8B C7B 121.1(4) . . ?
C13B C8B C9B 115.3(4) . . ?
C10B C9B C8B 121.6(4) . . ?
C10B C9B C20B 119.7(5) . . ?
C20B C9B C8B 118.6(4) . . ?
O1B C10B C9B 119.2(5) . . ?
O1B C10B C11B 120.3(5) . . ?
C9B C10B C11B 120.5(5) . . ?
N2B C11B C10B 122.9(5) . . ?
N2B C11B C12B 121.2(5) . . ?
C12B C11B C10B 116.0(5) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B C11B 121.9(5) . . ?
C13B C12B H12B 119.0 . . ?
O3B C13B C8B 120.7(4) . . ?
O3B C13B C12B 115.2(4) . . ?
C12B C13B C8B 124.1(5) . . ?
C15B C14B C7B 124.2(4) . . ?
C15B C14B C19B 116.2(4) . . ?
C19B C14B C7B 119.5(4) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B C14B 121.4(5) . . ?
C16B C15B H15B 119.3 . . ?
C15B C16B H16B 119.4 . . ?
C15B C16B C17B 121.2(5) . . ?
C17B C16B H16B 119.4 . . ?
C16B C17B H17B 120.1 . . ?
C18B C17B C16B 119.9(5) . . ?
C18B C17B H17B 120.1 . . ?
C17B C18B H18B 120.0 . . ?
C17B C18B C19B 120.1(5) . . ?
C19B C18B H18B 120.0 . . ?
C14B C19B C20B 120.4(4) . . ?
C18B C19B C14B 121.1(5) . . ?
C18B C19B C20B 118.4(4) . . ?
O2B C20B C9B 120.5(5) . . ?
O2B C20B C19B 120.0(4) . . ?
C9B C20B C19B 119.5(4) . . ?
N1B C21B H21I 108.9 . . ?
N1B C21B H21J 108.9 . . ?
N1B C21B C22B 113.4(6) . . ?
H21I C21B H21J 107.7 . . ?
C22B C21B H21I 108.9 . . ?
C22B C21B H21J 108.9 . . ?
C21B C22B H22M 109.5 . . ?
C21B C22B H22N 109.5 . . ?
C21B C22B H22O 109.5 . . ?
H22M C22B H22N 109.5 . . ?
H22M C22B H22O 109.5 . . ?
H22N C22B H22O 109.5 . . ?
N1B C23B H23I 109.2 . . ?
N1B C23B H23J 109.2 . . ?
N1B C23B C24B 111.9(5) . . ?
H23I C23B H23J 107.9 . . ?
C24B C23B H23I 109.2 . . ?
C24B C23B H23J 109.2 . . ?
C23B C24B H24M 109.5 . . ?
C23B C24B H24N 109.5 . . ?
C23B C24B H24O 109.5 . . ?
H24M C24B H24N 109.5 . . ?
H24M C24B H24O 109.5 . . ?
H24N C24B H24O 109.5 . . ?
N2B C25B H25I 109.1 . . ?
N2B C25B H25J 109.1 . . ?
N2B C25B C26B 112.4(5) . . ?
H25I C25B H25J 107.9 . . ?
C26B C25B H25I 109.1 . . ?
C26B C25B H25J 109.1 . . ?
C25B C26B H26M 109.5 . . ?
C25B C26B H26N 109.5 . . ?
C25B C26B H26O 109.5 . . ?
H26M C26B H26N 109.5 . . ?
H26M C26B H26O 109.5 . . ?
H26N C26B H26O 109.5 . . ?
N2B C27B H27I 109.3 . . ?
N2B C27B H27J 109.3 . . ?
N2B C27B C28B 111.6(5) . . ?
H27I C27B H27J 108.0 . . ?
C28B C27B H27I 109.3 . . ?
C28B C27B H27J 109.3 . . ?
C27B C28B H28M 109.5 . . ?
C27B C28B H28N 109.5 . . ?
C27B C28B H28O 109.5 . . ?
H28M C28B H28N 109.5 . . ?
H28M C28B H28O 109.5 . . ?
H28N C28B H28O 109.5 . . ?
C2C C1C C6C 124.1(5) . . ?
O3C C1C C2C 114.6(4) . . ?
O3C C1C C6C 121.3(4) . . ?
C3C N1C C21C 120.0(5) . . ?
C3C N1C C23C 126.4(13) . . ?
C3C N1C C29C 120.5(10) . . ?
C23C N1C C21C 113.4(12) . . ?
C29C N1C C21C 118.2(10) . . ?
C1C C2C H2CA 120.0 . . ?
C1C C2C C3C 120.1(5) . . ?
C3C C2C H2CA 120.0 . . ?
C11C N2C C25C 118.4(5) . . ?
C11C N2C C27C 125.7(5) . . ?
C25C N2C C27C 115.7(4) . . ?
C20C O2C H2C 109.5 . . ?
N1C C3C C2C 122.7(5) . . ?
N1C C3C C4C 119.8(5) . . ?
C2C C3C C4C 117.5(5) . . ?
C13C O3C C1C 120.4(4) . . ?
C3C C4C H4C 119.4 . . ?
C5C C4C C3C 121.2(5) . . ?
C5C C4C H4C 119.4 . . ?
C4C C5C H5C 118.8 . . ?
C4C C5C C6C 122.4(5) . . ?
C6C C5C H5C 118.8 . . ?
C1C C6C C7C 118.3(4) . . ?
C5C C6C C1C 114.4(4) . . ?
C5C C6C C7C 127.2(4) . . ?
C6C C7C C14C 125.2(4) . . ?
C8C C7C C6C 117.8(4) . . ?
C8C C7C C14C 117.0(4) . . ?
C7C C8C C9C 124.1(4) . . ?
C7C C8C C13C 120.7(4) . . ?
C13C C8C C9C 115.2(4) . . ?
C8C C9C C20C 118.3(4) . . ?
C10C C9C C8C 123.2(4) . . ?
C10C C9C C20C 118.5(4) . . ?
O1C C10C C9C 119.9(5) . . ?
O1C C10C C11C 120.5(5) . . ?
C9C C10C C11C 119.6(4) . . ?
N2C C11C C10C 122.8(5) . . ?
N2C C11C C12C 121.4(5) . . ?
C12C C11C C10C 115.8(4) . . ?
C11C C12C H12C 118.7 . . ?
C13C C12C C11C 122.5(5) . . ?
C13C C12C H12C 118.7 . . ?
O3C C13C C8C 120.4(4) . . ?
O3C C13C C12C 116.0(4) . . ?
C12C C13C C8C 123.6(4) . . ?
C15C C14C C7C 123.5(4) . . ?
C15C C14C C19C 117.5(4) . . ?
C19C C14C C7C 119.0(4) . . ?
C14C C15C H15C 119.2 . . ?
C16C C15C C14C 121.6(5) . . ?
C16C C15C H15C 119.2 . . ?
C15C C16C H16C 120.2 . . ?
C15C C16C C17C 119.5(5) . . ?
C17C C16C H16C 120.2 . . ?
C16C C17C H17C 119.5 . . ?
C18C C17C C16C 121.0(5) . . ?
C18C C17C H17C 119.5 . . ?
C17C C18C H18C 120.0 . . ?
C17C C18C C19C 119.9(5) . . ?
C19C C18C H18C 120.0 . . ?
C14C C19C C18C 120.0(4) . . ?
C14C C19C C20C 121.2(4) . . ?
C18C C19C C20C 118.6(4) . . ?
O2C C20C C9C 121.0(4) . . ?
O2C C20C C19C 119.7(4) . . ?
C9C C20C C19C 119.3(4) . . ?
N1C C21C H21A 108.9 . . ?
N1C C21C H21B 108.9 . . ?
N1C C21C C22C 113.1(6) . . ?
H21A C21C H21B 107.8 . . ?
C22C C21C H21A 108.9 . . ?
C22C C21C H21B 108.9 . . ?
C21C C22C H22A 109.5 . . ?
C21C C22C H22B 109.5 . . ?
C21C C22C H22C 109.5 . . ?
H22A C22C H22B 109.5 . . ?
H22A C22C H22C 109.5 . . ?
H22B C22C H22C 109.5 . . ?
N1C C23C H23A 110.4 . . ?
N1C C23C H23B 110.4 . . ?
N1C C23C C24C 106.8(12) . . ?
H23A C23C H23B 108.6 . . ?
C24C C23C H23A 110.4 . . ?
C24C C23C H23B 110.4 . . ?
C23C C24C H24A 109.5 . . ?
C23C C24C H24B 109.5 . . ?
C23C C24C H24C 109.5 . . ?
H24A C24C H24B 109.5 . . ?
H24A C24C H24C 109.5 . . ?
H24B C24C H24C 109.5 . . ?
N2C C25C H25A 108.6 . . ?
N2C C25C H25B 108.6 . . ?
N2C C25C C26C 114.6(5) . . ?
H25A C25C H25B 107.6 . . ?
C26C C25C H25A 108.6 . . ?
C26C C25C H25B 108.6 . . ?
C25C C26C H26A 109.5 . . ?
C25C C26C H26B 109.5 . . ?
C25C C26C H26C 109.5 . . ?
H26A C26C H26B 109.5 . . ?
H26A C26C H26C 109.5 . . ?
H26B C26C H26C 109.5 . . ?
N2C C27C H27A 108.9 . . ?
N2C C27C H27B 108.9 . . ?
N2C C27C C28C 113.3(5) . . ?
H27A C27C H27B 107.7 . . ?
C28C C27C H27A 108.9 . . ?
C28C C27C H27B 108.9 . . ?
C27C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
C27C C28C H28C 109.5 . . ?
H28A C28C H28B 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
N1C C29C H29A 108.9 . . ?
N1C C29C H29B 108.9 . . ?
N1C C29C C30C 113.3(12) . . ?
H29A C29C H29B 107.7 . . ?
C30C C29C H29A 108.9 . . ?
C30C C29C H29B 108.9 . . ?
C29C C30C H30A 109.5 . . ?
C29C C30C H30B 109.5 . . ?
C29C C30C H30C 109.5 . . ?
H30A C30C H30B 109.5 . . ?
H30A C30C H30C 109.5 . . ?
H30B C30C H30C 109.5 . . ?
C2D C1D C6D 124.5(5) . . ?
O3D C1D C2D 113.7(4) . . ?
O3D C1D C6D 121.8(5) . . ?
C3D N1D C21D 121.4(5) . . ?
C3D N1D C23D 122.7(5) . . ?
C23D N1D C21D 115.7(5) . . ?
C1D C2D H2DA 120.1 . . ?
C1D C2D C3D 119.9(5) . . ?
C3D C2D H2DA 120.1 . . ?
C11D N2D C25D 120.2(6) . . ?
C11D N2D C27D 127.0(8) . . ?
C11D N2D C29D 121.6(9) . . ?
C25D N2D C29D 107.5(9) . . ?
C27D N2D C25D 111.5(7) . . ?
C20D O2D H2D 109.5 . . ?
N1D C3D C2D 121.9(5) . . ?
N1D C3D C4D 121.2(5) . . ?
C2D C3D C4D 116.9(5) . . ?
C13D O3D C1D 120.1(4) . . ?
C3D C4D H4D 119.3 . . ?
C5D C4D C3D 121.5(5) . . ?
C5D C4D H4D 119.3 . . ?
C4D C5D H5D 118.9 . . ?
C4D C5D C6D 122.2(5) . . ?
C6D C5D H5D 118.9 . . ?
C1D C6D C5D 114.2(4) . . ?
C1D C6D C7D 118.4(5) . . ?
C7D C6D C5D 127.4(4) . . ?
C6D C7D C14D 126.2(5) . . ?
C8D C7D C6D 117.2(4) . . ?
C8D C7D C14D 116.6(5) . . ?
C7D C8D C9D 123.9(5) . . ?
C7D C8D C13D 121.2(5) . . ?
C13D C8D C9D 114.9(5) . . ?
C8D C9D C20D 118.8(5) . . ?
C10D C9D C8D 122.3(5) . . ?
C10D C9D C20D 118.8(5) . . ?
O1D C10D C9D 120.4(6) . . ?
O1D C10D C11D 119.6(5) . . ?
C9D C10D C11D 120.0(5) . . ?
N2D C11D C10D 122.7(6) . . ?
N2D C11D C12D 120.9(6) . . ?
C12D C11D C10D 116.4(5) . . ?
C11D C12D H12D 119.1 . . ?
C13D C12D C11D 121.7(6) . . ?
C13D C12D H12D 119.2 . . ?
O3D C13D C8D 119.6(5) . . ?
O3D C13D C12D 115.9(5) . . ?
C12D C13D C8D 124.5(5) . . ?
C15D C14D C7D 122.9(5) . . ?
C15D C14D C19D 117.2(5) . . ?
C19D C14D C7D 119.8(5) . . ?
C14D C15D H15D 119.4 . . ?
C16D C15D C14D 121.1(5) . . ?
C16D C15D H15D 119.4 . . ?
C15D C16D H16D 119.6 . . ?
C17D C16D C15D 120.9(6) . . ?
C17D C16D H16D 119.6 . . ?
C16D C17D H17D 120.6 . . ?
C16D C17D C18D 118.7(5) . . ?
C18D C17D H17D 120.6 . . ?
C17D C18D H18D 119.4 . . ?
C19D C18D C17D 121.2(5) . . ?
C19D C18D H18D 119.4 . . ?
C14D C19D C20D 120.9(5) . . ?
C18D C19D C14D 120.5(5) . . ?
C18D C19D C20D 118.4(5) . . ?
O2D C20D C9D 121.0(6) . . ?
O2D C20D C19D 120.2(5) . . ?
C19D C20D C9D 118.8(5) . . ?
N1D C21D H21C 108.8 . . ?
N1D C21D H21D 108.8 . . ?
N1D C21D C22D 113.7(6) . . ?
H21C C21D H21D 107.7 . . ?
C22D C21D H21C 108.8 . . ?
C22D C21D H21D 108.8 . . ?
C21D C22D H22D 109.5 . . ?
C21D C22D H22E 109.5 . . ?
C21D C22D H22F 109.5 . . ?
H22D C22D H22E 109.5 . . ?
H22D C22D H22F 109.5 . . ?
H22E C22D H22F 109.5 . . ?
N1D C23D H23C 109.1 . . ?
N1D C23D H23D 109.1 . . ?
N1D C23D C24D 112.5(5) . . ?
H23C C23D H23D 107.8 . . ?
C24D C23D H23C 109.1 . . ?
C24D C23D H23D 109.1 . . ?
C23D C24D H24D 109.5 . . ?
C23D C24D H24E 109.5 . . ?
C23D C24D H24F 109.5 . . ?
H24D C24D H24E 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
N2D C25D H25C 108.9 . . ?
N2D C25D H25D 108.9 . . ?
H25C C25D H25D 107.7 . . ?
C26D C25D N2D 113.3(6) . . ?
C26D C25D H25C 108.9 . . ?
C26D C25D H25D 108.9 . . ?
C25D C26D H26D 109.5 . . ?
C25D C26D H26E 109.5 . . ?
C25D C26D H26F 109.5 . . ?
H26D C26D H26E 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
N2D C27D H27C 111.0 . . ?
N2D C27D H27D 111.0 . . ?
H27C C27D H27D 109.0 . . ?
C28D C27D N2D 103.7(10) . . ?
C28D C27D H27C 111.0 . . ?
C28D C27D H27D 111.0 . . ?
C27D C28D H28D 109.5 . . ?
C27D C28D H28E 109.5 . . ?
C27D C28D H28F 109.5 . . ?
H28D C28D H28E 109.5 . . ?
H28D C28D H28F 109.5 . . ?
H28E C28D H28F 109.5 . . ?
N2D C29D H29C 109.9 . . ?
N2D C29D H29D 109.9 . . ?
H29C C29D H29D 108.3 . . ?
C30D C29D N2D 108.8(14) . . ?
C30D C29D H29C 109.9 . . ?
C30D C29D H29D 109.9 . . ?
C29D C30D H30D 109.5 . . ?
C29D C30D H30E 109.5 . . ?
C29D C30D H30F 109.5 . . ?
H30D C30D H30E 109.5 . . ?
H30D C30D H30F 109.5 . . ?
H30E C30D H30F 109.5 . . ?
C2E C1E C6E 123.2(6) . . ?
O3E C1E C2E 115.3(6) . . ?
O3E C1E C6E 121.5(5) . . ?
C3E N1E C21E 119.5(8) . . ?
C3E N1E C23E 122.0(9) . . ?
C23E N1E C21E 118.3(7) . . ?
C10E O1E H1E 109.5 . . ?
C1E C2E H2E 119.6 . . ?
C1E C2E C3E 120.7(7) . . ?
C3E C2E H2E 119.6 . . ?
C11E N2E C25E 120.4(7) . . ?
C11E N2E C27E 125.6(7) . . ?
C25E N2E C27E 113.3(6) . . ?
N1E C3E C2E 122.2(8) . . ?
N1E C3E C4E 120.2(8) . . ?
C2E C3E C4E 117.5(6) . . ?
C13E O3E C1E 120.5(5) . . ?
C3E C4E H4E 119.7 . . ?
C5E C4E C3E 120.7(8) . . ?
C5E C4E H4E 119.7 . . ?
C4E C5E H5E 118.4 . . ?
C4E C5E C6E 123.3(7) . . ?
C6E C5E H5E 118.4 . . ?
C5E C6E C1E 114.2(5) . . ?
C5E C6E C7E 127.2(6) . . ?
C7E C6E C1E 118.6(5) . . ?
C6E C7E C14E 124.7(5) . . ?
C8E C7E C6E 116.7(5) . . ?
C8E C7E C14E 118.7(5) . . ?
C7E C8E C9E 123.0(5) . . ?
C13E C8E C7E 121.9(5) . . ?
C13E C8E C9E 115.0(5) . . ?
C10E C9E C8E 122.8(5) . . ?
C10E C9E C20E 118.9(5) . . ?
C20E C9E C8E 118.3(5) . . ?
O1E C10E C9E 121.9(6) . . ?
O1E C10E C11E 118.2(6) . . ?
C9E C10E C11E 119.9(6) . . ?
N2E C11E C10E 122.8(7) . . ?
N2E C11E C12E 121.8(6) . . ?
C12E C11E C10E 115.4(5) . . ?
C11E C12E H12E 118.7 . . ?
C13E C12E C11E 122.7(5) . . ?
C13E C12E H12E 118.7 . . ?
O3E C13E C8E 119.8(5) . . ?
O3E C13E C12E 116.2(5) . . ?
C12E C13E C8E 123.9(6) . . ?
C15E C14E C7E 123.5(5) . . ?
C15E C14E C19E 118.0(5) . . ?
C19E C14E C7E 118.5(5) . . ?
C14E C15E H15E 120.0 . . ?
C16E C15E C14E 120.0(6) . . ?
C16E C15E H15E 120.0 . . ?
C15E C16E H16E 119.4 . . ?
C17E C16E C15E 121.2(6) . . ?
C17E C16E H16E 119.4 . . ?
C16E C17E H17E 120.2 . . ?
C16E C17E C18E 119.6(5) . . ?
C18E C17E H17E 120.2 . . ?
C17E C18E H18E 119.8 . . ?
C19E C18E C17E 120.5(6) . . ?
C19E C18E H18E 119.8 . . ?
C14E C19E C20E 120.0(5) . . ?
C18E C19E C14E 120.3(6) . . ?
C18E C19E C20E 119.6(5) . . ?
O2E C20E C9E 120.8(6) . . ?
O2E C20E C19E 119.0(5) . . ?
C9E C20E C19E 120.2(5) . . ?
N1E C21E H21K 109.1 . . ?
N1E C21E H21L 109.1 . . ?
H21K C21E H21L 107.8 . . ?
C22E C21E N1E 112.5(8) . . ?
C22E C21E H21K 109.1 . . ?
C22E C21E H21L 109.1 . . ?
C21E C22E H22P 109.5 . . ?
C21E C22E H22Q 109.5 . . ?
C21E C22E H22R 109.5 . . ?
H22P C22E H22Q 109.5 . . ?
H22P C22E H22R 109.5 . . ?
H22Q C22E H22R 109.5 . . ?
N1E C23E H23K 108.9 . . ?
N1E C23E H23L 108.9 . . ?
H23K C23E H23L 107.7 . . ?
C24E C23E N1E 113.2(15) . . ?
C24E C23E H23K 108.9 . . ?
C24E C23E H23L 108.9 . . ?
C23E C24E H24P 109.5 . . ?
C23E C24E H24Q 109.5 . . ?
C23E C24E H24R 109.5 . . ?
H24P C24E H24Q 109.5 . . ?
H24P C24E H24R 109.5 . . ?
H24Q C24E H24R 109.5 . . ?
N2E C25E H25K 109.1 . . ?
N2E C25E H25L 109.1 . . ?
N2E C25E C26E 112.4(7) . . ?
H25K C25E H25L 107.9 . . ?
C26E C25E H25K 109.1 . . ?
C26E C25E H25L 109.1 . . ?
C25E C26E H26P 109.5 . . ?
C25E C26E H26Q 109.5 . . ?
C25E C26E H26R 109.5 . . ?
H26P C26E H26Q 109.5 . . ?
H26P C26E H26R 109.5 . . ?
H26Q C26E H26R 109.5 . . ?
N2E C27E H27K 108.9 . . ?
N2E C27E H27L 108.9 . . ?
N2E C27E C28E 113.5(7) . . ?
H27K C27E H27L 107.7 . . ?
C28E C27E H27K 108.9 . . ?
C28E C27E H27L 108.9 . . ?
C27E C28E H28P 109.5 . . ?
C27E C28E H28Q 109.5 . . ?
C27E C28E H28R 109.5 . . ?
H28P C28E H28Q 109.5 . . ?
H28P C28E H28R 109.5 . . ?
H28Q C28E H28R 109.5 . . ?
C2F C1F C6F 123.6(6) . . ?
O3F C1F C2F 115.3(5) . . ?
O3F C1F C6F 121.0(5) . . ?
C3F N1F C21F 120.2(8) . . ?
C3F N1F C23F 121.6(7) . . ?
C23F N1F C21F 117.5(6) . . ?
C1F C2F H2FA 119.6 . . ?
C1F C2F C3F 120.9(6) . . ?
C3F C2F H2FA 119.6 . . ?
C11F N2F C25F 118.3(7) . . ?
C11F N2F C27F 126.4(7) . . ?
C27F N2F C25F 115.3(6) . . ?
C20F O2F H2F 109.5 . . ?
N1F C3F C2F 122.1(7) . . ?
N1F C3F C4F 120.7(7) . . ?
C2F C3F C4F 117.2(5) . . ?
C13F O3F C1F 120.9(4) . . ?
C3F C4F H4F 119.3 . . ?
C5F C4F C3F 121.4(6) . . ?
C5F C4F H4F 119.3 . . ?
C4F C5F H5F 118.4 . . ?
C4F C5F C6F 123.3(6) . . ?
C6F C5F H5F 118.4 . . ?
C5F C6F C1F 113.4(5) . . ?
C5F C6F C7F 128.1(5) . . ?
C7F C6F C1F 118.4(5) . . ?
C6F C7F C14F 125.1(5) . . ?
C8F C7F C6F 117.5(5) . . ?
C8F C7F C14F 117.4(5) . . ?
C7F C8F C9F 123.3(5) . . ?
C7F C8F C13F 120.7(5) . . ?
C9F C8F C13F 116.0(5) . . ?
C8F C9F C10F 122.6(5) . . ?
C8F C9F C20F 119.8(5) . . ?
C10F C9F C20F 117.4(5) . . ?
O1F C10F C9F 119.6(5) . . ?
O1F C10F C11F 121.6(5) . . ?
C9F C10F C11F 118.8(5) . . ?
N2F C11F C10F 121.4(7) . . ?
N2F C11F C12F 121.5(6) . . ?
C12F C11F C10F 117.0(5) . . ?
C11F C12F H12F 118.7 . . ?
C11F C12F C13F 122.7(6) . . ?
C13F C12F H12F 118.7 . . ?
O3F C13F C8F 120.2(5) . . ?
O3F C13F C12F 116.9(5) . . ?
C12F C13F C8F 122.8(6) . . ?
C15F C14F C7F 124.1(4) . . ?
C15F C14F C19F 116.3(4) . . ?
C19F C14F C7F 119.6(5) . . ?
C14F C15F H15F 119.0 . . ?
C14F C15F C16F 122.0(5) . . ?
C16F C15F H15F 119.0 . . ?
C15F C16F H16F 119.5 . . ?
C17F C16F C15F 121.0(5) . . ?
C17F C16F H16F 119.5 . . ?
C16F C17F H17F 120.8 . . ?
C16F C17F C18F 118.5(5) . . ?
C18F C17F H17F 120.8 . . ?
C17F C18F H18F 119.7 . . ?
C17F C18F C19F 120.6(5) . . ?
C19F C18F H18F 119.7 . . ?
C14F C19F C20F 120.4(5) . . ?
C18F C19F C14F 121.1(5) . . ?
C18F C19F C20F 118.4(5) . . ?
O2F C20F C9F 123.0(5) . . ?
O2F C20F C19F 118.9(5) . . ?
C9F C20F C19F 118.1(5) . . ?
N1F C21F H21E 109.1 . . ?
N1F C21F H21F 109.1 . . ?
N1F C21F C22F 112.6(8) . . ?
H21E C21F H21F 107.8 . . ?
C22F C21F H21E 109.1 . . ?
C22F C21F H21F 109.1 . . ?
C21F C22F H22G 109.5 . . ?
C21F C22F H22H 109.5 . . ?
C21F C22F H22I 109.5 . . ?
H22G C22F H22H 109.5 . . ?
H22G C22F H22I 109.5 . . ?
H22H C22F H22I 109.5 . . ?
N1F C23F H23E 108.7 . . ?
N1F C23F H23F 108.7 . . ?
N1F C23F C24F 114.1(11) . . ?
H23E C23F H23F 107.6 . . ?
C24F C23F H23E 108.7 . . ?
C24F C23F H23F 108.7 . . ?
C23F C24F H24G 109.5 . . ?
C23F C24F H24H 109.5 . . ?
C23F C24F H24I 109.5 . . ?
H24G C24F H24H 109.5 . . ?
H24G C24F H24I 109.5 . . ?
H24H C24F H24I 109.5 . . ?
N2F C25F H25E 109.6 . . ?
N2F C25F H25F 109.6 . . ?
N2F C25F C26F 110.2(6) . . ?
H25E C25F H25F 108.1 . . ?
C26F C25F H25E 109.6 . . ?
C26F C25F H25F 109.6 . . ?
C25F C26F H26G 109.5 . . ?
C25F C26F H26H 109.5 . . ?
C25F C26F H26I 109.5 . . ?
H26G C26F H26H 109.5 . . ?
H26G C26F H26I 109.5 . . ?
H26H C26F H26I 109.5 . . ?
N2F C27F H27E 109.2 . . ?
N2F C27F H27F 109.2 . . ?
N2F C27F C28F 111.9(7) . . ?
H27E C27F H27F 107.9 . . ?
C28F C27F H27E 109.2 . . ?
C28F C27F H27F 109.2 . . ?
C27F C28F H28G 109.5 . . ?
C27F C28F H28H 109.5 . . ?
C27F C28F H28I 109.5 . . ?
H28G C28F H28H 109.5 . . ?
H28G C28F H28I 109.5 . . ?
H28H C28F H28I 109.5 . . ?
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
F1 C1 1.326(11) . ?
O1 C2 1.207(10) . ?
C2 C1 1.522(12) . ?
F2 C1 1.353(11) . ?
O2 C2 1.222(11) . ?
F3 C1 1.319(10) . ?
O3 C4 1.200(8) . ?
C4 C3 1.503(12) . ?
F4 C3 1.387(12) . ?
O4 C4 1.244(8) . ?
F5 C3 1.287(11) . ?
O5 C6 1.277(8) . ?
C6 C5 1.541(8) . ?
F6 C3 1.272(9) . ?
O6 C6 1.217(8) . ?
C7 C8 1.540(8) . ?
F7 C5 1.301(7) . ?
O7 C8 1.213(8) . ?
F8 C5 1.316(7) . ?
O8 C8 1.285(8) . ?
C9 C10 1.550(17) . ?
F9 C5 1.326(8) . ?
O9 C9 1.226(13) . ?
F10 C7 1.358(7) . ?
O10 C9 1.220(13) . ?
F11 C7 1.318(9) . ?
O11 C12 1.219(9) . ?
C12 C11 1.558(10) . ?
F12 C7 1.342(8) . ?
O12 C12 1.234(9) . ?
C13 C14 1.535(12) . ?
F13 C10 1.370(13) . ?
O13 C14 1.208(9) . ?
F14 C10 1.337(13) . ?
O14 C14 1.216(9) . ?
O14 H14 0.8400 . ?
F15 C10 1.393(14) . ?
C16 C15 1.521(10) . ?
C16 O15 1.204(9) . ?
F16 C11 1.286(9) . ?
O16 C16 1.206(8) . ?
O16 H16 0.8400 . ?
C17 F26 1.315(9) . ?
F17 C11 1.273(10) . ?
O17 C18 1.206(8) . ?
C18 C17 1.536(8) . ?
F18 C11 1.288(9) . ?
O18 C18 1.284(8) . ?
O18 H18 0.8400 . ?
F19 C13 1.258(10) . ?
O19 C20 1.213(8) . ?
C20 C19 1.577(9) . ?
F20 C13 1.289(10) . ?
O20 C20 1.277(8) . ?
O20 H20 0.8400 . ?
F21 C13 1.390(12) . ?
O21 C22 1.153(11) . ?
C22 C21 1.511(15) . ?
F22 C15 1.342(10) . ?
O22 C22 1.229(11) . ?
O22 H22 0.8400 . ?
F23 C15 1.362(9) . ?
O23 C24 1.222(11) . ?
C24 C23 1.554(10) . ?
F24 C15 1.301(10) . ?
O24 C24 1.234(11) . ?
O24 H24 0.8400 . ?
F25 C17 1.308(7) . ?
F27 C17 1.325(8) . ?
F28 C19 1.334(8) . ?
F29 C19 1.349(9) . ?
F30 C19 1.330(8) . ?
F31 C21 1.337(12) . ?
F32 C21 1.355(11) . ?
F33 C21 1.310(11) . ?
F34 C23 1.318(10) . ?
F35 C23 1.320(12) . ?
F36 C23 1.299(10) . ?
C1' F1' 1.322(16) . ?
C1' C2' 1.53(2) . ?
C1' F2' 1.332(17) . ?
C2' O1' 1.203(17) . ?
C2' O2' 1.205(17) . ?
F3' C1' 1.304(17) . ?
C9' C10' 1.55(3) . ?
C9' F14' 1.392(19) . ?
C9' F15' 1.363(19) . ?
C10' O9' 1.25(2) . ?
O10' C10' 1.27(2) . ?
F13' C9' 1.365(19) . ?
N1A C3A 1.358(7) . ?
N1A C21A 1.458(10) . ?
N1A C23A 1.492(10) . ?
O1A C10A 1.313(6) . ?
C2A C1A 1.374(7) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.402(9) . ?
N2A C11A 1.342(7) . ?
N2A C25A 1.474(8) . ?
N2A C27A 1.478(8) . ?
O2A H2A 0.8400 . ?
O2A C20A 1.256(6) . ?
C3A C4A 1.432(9) . ?
O3A C1A 1.376(6) . ?
O3A C13A 1.348(6) . ?
C4A H4A 0.9500 . ?
C5A C4A 1.355(8) . ?
C5A H5A 0.9500 . ?
C6A C1A 1.410(7) . ?
C6A C5A 1.422(7) . ?
C7A C6A 1.428(6) . ?
C8A C7A 1.402(7) . ?
C9A C8A 1.426(7) . ?
C9A C10A 1.401(7) . ?
C11A C10A 1.468(7) . ?
C11A C12A 1.398(8) . ?
C12A H12A 0.9500 . ?
C13A C8A 1.410(6) . ?
C13A C12A 1.386(7) . ?
C14A C7A 1.485(6) . ?
C15A C14A 1.405(7) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.373(8) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.389(9) . ?
C17A H17A 0.9500 . ?
C18A C17A 1.378(9) . ?
C18A H18A 0.9500 . ?
C19A C14A 1.399(7) . ?
C19A C18A 1.417(7) . ?
C20A C9A 1.447(7) . ?
C20A C19A 1.448(7) . ?
C21A H21G 0.9900 . ?
C21A H21H 0.9900 . ?
C21A C22A 1.541(12) . ?
C22A H22J 0.9800 . ?
C22A H22K 0.9800 . ?
C22A H22L 0.9800 . ?
C23A H23G 0.9900 . ?
C23A H23H 0.9900 . ?
C23A C24A 1.500(12) . ?
C24A H24J 0.9800 . ?
C24A H24K 0.9800 . ?
C24A H24L 0.9800 . ?
C25A H25G 0.9900 . ?
C25A H25H 0.9900 . ?
C25A C26A 1.492(10) . ?
C26A H26J 0.9800 . ?
C26A H26K 0.9800 . ?
C26A H26L 0.9800 . ?
C27A H27G 0.9900 . ?
C27A H27H 0.9900 . ?
C27A C28A 1.518(10) . ?
C28A H28J 0.9800 . ?
C28A H28K 0.9800 . ?
C28A H28L 0.9800 . ?
C1B C2B 1.369(7) . ?
C1B C6B 1.433(6) . ?
N1B C3B 1.354(6) . ?
N1B C21B 1.466(7) . ?
N1B C23B 1.465(7) . ?
O1B H1B 0.8400 . ?
O1B C10B 1.304(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.410(7) . ?
N2B C11B 1.347(7) . ?
N2B C25B 1.473(8) . ?
N2B C27B 1.478(8) . ?
O2B C20B 1.285(6) . ?
O3B C1B 1.357(6) . ?
O3B C13B 1.351(6) . ?
C4B C3B 1.438(7) . ?
C4B H4B 0.9500 . ?
C5B C4B 1.358(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.428(7) . ?
C6B C7B 1.424(6) . ?
C7B C8B 1.408(7) . ?
C9B C8B 1.435(7) . ?
C9B C10B 1.419(7) . ?
C9B C20B 1.421(7) . ?
C10B C11B 1.457(8) . ?
C11B C12B 1.403(7) . ?
C12B H12B 0.9500 . ?
C13B C8B 1.402(7) . ?
C13B C12B 1.384(7) . ?
C14B C7B 1.460(6) . ?
C14B C15B 1.408(7) . ?
C15B H15B 0.9500 . ?
C16B C15B 1.380(7) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.385(8) . ?
C17B H17B 0.9500 . ?
C18B C17B 1.369(8) . ?
C18B H18B 0.9500 . ?
C19B C14B 1.434(7) . ?
C19B C18B 1.405(7) . ?
C19B C20B 1.460(7) . ?
C21B H21I 0.9900 . ?
C21B H21J 0.9900 . ?
C21B C22B 1.515(10) . ?
C22B H22M 0.9800 . ?
C22B H22N 0.9800 . ?
C22B H22O 0.9800 . ?
C23B H23I 0.9900 . ?
C23B H23J 0.9900 . ?
C24B C23B 1.538(8) . ?
C24B H24M 0.9800 . ?
C24B H24N 0.9800 . ?
C24B H24O 0.9800 . ?
C25B H25I 0.9900 . ?
C25B H25J 0.9900 . ?
C25B C26B 1.502(10) . ?
C26B H26M 0.9800 . ?
C26B H26N 0.9800 . ?
C26B H26O 0.9800 . ?
C27B H27I 0.9900 . ?
C27B H27J 0.9900 . ?
C27B C28B 1.509(9) . ?
C28B H28M 0.9800 . ?
C28B H28N 0.9800 . ?
C28B H28O 0.9800 . ?
C1C C2C 1.376(7) . ?
N1C C3C 1.356(7) . ?
N1C C21C 1.490(9) . ?
N1C C23C 1.449(13) . ?
N1C C29C 1.454(12) . ?
O1C C10C 1.303(6) . ?
C2C H2CA 0.9500 . ?
N2C C25C 1.472(8) . ?
N2C C27C 1.476(8) . ?
O2C H2C 0.8400 . ?
O2C C20C 1.288(6) . ?
C3C C2C 1.384(8) . ?
O3C C1C 1.371(6) . ?
O3C C13C 1.349(6) . ?
C4C C3C 1.430(8) . ?
C4C H4C 0.9500 . ?
C5C C4C 1.372(7) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.411(7) . ?
C6C C1C 1.420(7) . ?
C6C C7C 1.434(6) . ?
C7C C14C 1.477(6) . ?
C8C C7C 1.400(7) . ?
C9C C8C 1.422(6) . ?
C9C C10C 1.401(7) . ?
C9C C20C 1.430(7) . ?
C11C N2C 1.355(7) . ?
C11C C10C 1.492(7) . ?
C11C C12C 1.394(8) . ?
C12C H12C 0.9500 . ?
C13C C8C 1.415(6) . ?
C13C C12C 1.384(7) . ?
C14C C19C 1.415(7) . ?
C15C C14C 1.399(6) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.390(7) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.390(8) . ?
C17C H17C 0.9500 . ?
C18C C17C 1.358(8) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.421(7) . ?
C20C C19C 1.444(7) . ?
C21C H21A 0.9900 . ?
C21C H21B 0.9900 . ?
C21C C22C 1.511(11) . ?
C22C H22A 0.9800 . ?
C22C H22B 0.9800 . ?
C22C H22C 0.9800 . ?
C23C H23A 0.9900 . ?
C23C H23B 0.9900 . ?
C23C C24C 1.562(17) . ?
C24C H24A 0.9800 . ?
C24C H24B 0.9800 . ?
C24C H24C 0.9800 . ?
C25C H25A 0.9900 . ?
C25C H25B 0.9900 . ?
C25C C26C 1.494(10) . ?
C26C H26A 0.9800 . ?
C26C H26B 0.9800 . ?
C26C H26C 0.9800 . ?
C27C H27A 0.9900 . ?
C27C H27B 0.9900 . ?
C27C C28C 1.516(10) . ?
C28C H28A 0.9800 . ?
C28C H28B 0.9800 . ?
C28C H28C 0.9800 . ?
C29C H29A 0.9900 . ?
C29C H29B 0.9900 . ?
C30C C29C 1.562(17) . ?
C30C H30A 0.9800 . ?
C30C H30B 0.9800 . ?
C30C H30C 0.9800 . ?
C1D C2D 1.381(7) . ?
N1D C3D 1.340(7) . ?
N1D C21D 1.473(8) . ?
N1D C23D 1.462(8) . ?
O1D C10D 1.315(7) . ?
C2D H2DA 0.9500 . ?
C2D C3D 1.398(8) . ?
N2D C11D 1.348(8) . ?
N2D C25D 1.501(11) . ?
N2D C27D 1.500(14) . ?
N2D C29D 1.599(17) . ?
O2D H2D 0.8400 . ?
O2D C20D 1.274(7) . ?
O3D C1D 1.363(6) . ?
O3D C13D 1.357(7) . ?
C4D C3D 1.440(7) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.363(7) . ?
C5D H5D 0.9500 . ?
C6D C1D 1.413(7) . ?
C6D C5D 1.430(7) . ?
C7D C6D 1.423(7) . ?
C7D C8D 1.405(7) . ?
C7D C14D 1.477(7) . ?
C8D C9D 1.424(8) . ?
C8D C13D 1.413(8) . ?
C9D C10D 1.405(8) . ?
C10D C11D 1.475(9) . ?
C12D C11D 1.386(9) . ?
C12D H12D 0.9500 . ?
C13D C12D 1.376(8) . ?
C14D C15D 1.402(7) . ?
C14D C19D 1.424(7) . ?
C15D H15D 0.9500 . ?
C15D C16D 1.397(7) . ?
C16D H16D 0.9500 . ?
C16D C17D 1.378(9) . ?
C17D H17D 0.9500 . ?
C18D C17D 1.400(10) . ?
C18D H18D 0.9500 . ?
C19D C18D 1.380(8) . ?
C20D C9D 1.446(8) . ?
C20D C19D 1.442(8) . ?
C21D H21C 0.9900 . ?
C21D H21D 0.9900 . ?
C21D C22D 1.519(11) . ?
C22D H22D 0.9800 . ?
C22D H22E 0.9800 . ?
C22D H22F 0.9800 . ?
C23D H23C 0.9900 . ?
C23D H23D 0.9900 . ?
C23D C24D 1.489(10) . ?
C24D H24D 0.9800 . ?
C24D H24E 0.9800 . ?
C24D H24F 0.9800 . ?
C25D H25C 0.9900 . ?
C25D H25D 0.9900 . ?
C25D C26D 1.490(14) . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C27D H27C 0.9900 . ?
C27D H27D 0.9900 . ?
C27D C28D 1.497(17) . ?
C28D H28D 0.9800 . ?
C28D H28E 0.9800 . ?
C28D H28F 0.9800 . ?
C29D H29C 0.9900 . ?
C29D H29D 0.9900 . ?
C29D C30D 1.49(2) . ?
C30D H30D 0.9800 . ?
C30D H30E 0.9800 . ?
C30D H30F 0.9800 . ?
C1E C2E 1.382(9) . ?
C1E C6E 1.424(9) . ?
N1E C3E 1.358(9) . ?
N1E C21E 1.508(13) . ?
N1E C23E 1.481(17) . ?
O1E H1E 0.8400 . ?
C2E H2E 0.9500 . ?
C2E C3E 1.385(11) . ?
N2E C11E 1.354(8) . ?
N2E C25E 1.455(10) . ?
N2E C27E 1.480(12) . ?
O2E C20E 1.258(7) . ?
O3E C1E 1.357(8) . ?
O3E C13E 1.355(8) . ?
C4E C3E 1.436(12) . ?
C4E H4E 0.9500 . ?
C5E C4E 1.358(9) . ?
C5E H5E 0.9500 . ?
C6E C5E 1.421(9) . ?
C7E C6E 1.421(8) . ?
C7E C8E 1.406(8) . ?
C7E C14E 1.481(8) . ?
C8E C9E 1.430(8) . ?
C8E C13E 1.397(8) . ?
C9E C10E 1.390(9) . ?
C9E C20E 1.422(8) . ?
C10E O1E 1.290(8) . ?
C10E C11E 1.474(9) . ?
C12E C11E 1.397(10) . ?
C12E H12E 0.9500 . ?
C13E C12E 1.368(9) . ?
C14E C15E 1.395(8) . ?
C14E C19E 1.422(8) . ?
C15E H15E 0.9500 . ?
C16E C15E 1.392(9) . ?
C16E H16E 0.9500 . ?
C17E C16E 1.362(10) . ?
C17E H17E 0.9500 . ?
C17E C18E 1.392(10) . ?
C18E H18E 0.9500 . ?
C19E C18E 1.372(8) . ?
C19E C20E 1.478(9) . ?
C21E H21K 0.9900 . ?
C21E H21L 0.9900 . ?
C22E C21E 1.507(15) . ?
C22E H22P 0.9800 . ?
C22E H22Q 0.9800 . ?
C22E H22R 0.9800 . ?
C23E H23K 0.9900 . ?
C23E H23L 0.9900 . ?
C23E C24E 1.42(2) . ?
C24E H24P 0.9800 . ?
C24E H24Q 0.9800 . ?
C24E H24R 0.9800 . ?
C25E H25K 0.9900 . ?
C25E H25L 0.9900 . ?
C25E C26E 1.564(12) . ?
C26E H26P 0.9800 . ?
C26E H26Q 0.9800 . ?
C26E H26R 0.9800 . ?
C27E H27K 0.9900 . ?
C27E H27L 0.9900 . ?
C28E C27E 1.540(15) . ?
C28E H28P 0.9800 . ?
C28E H28Q 0.9800 . ?
C28E H28R 0.9800 . ?
C1F C2F 1.370(8) . ?
N1F C3F 1.370(8) . ?
N1F C21F 1.481(12) . ?
N1F C23F 1.456(13) . ?
O1F C10F 1.292(8) . ?
C2F H2FA 0.9500 . ?
C2F C3F 1.397(11) . ?
N2F C11F 1.347(8) . ?
N2F C25F 1.500(10) . ?
N2F C27F 1.442(12) . ?
O2F H2F 0.8400 . ?
O2F C20F 1.263(7) . ?
C3F C4F 1.412(10) . ?
O3F C1F 1.353(8) . ?
O3F C13F 1.349(7) . ?
C4F H4F 0.9500 . ?
C5F C4F 1.368(8) . ?
C5F H5F 0.9500 . ?
C6F C1F 1.435(7) . ?
C6F C5F 1.418(8) . ?
C7F C6F 1.426(7) . ?
C7F C8F 1.406(8) . ?
C8F C9F 1.409(7) . ?
C8F C13F 1.416(7) . ?
C9F C10F 1.424(8) . ?
C10F C11F 1.474(9) . ?
C12F C11F 1.376(10) . ?
C12F H12F 0.9500 . ?
C13F C12F 1.386(9) . ?
C14F C7F 1.465(7) . ?
C14F C15F 1.385(7) . ?
C15F H15F 0.9500 . ?
C16F C15F 1.387(7) . ?
C16F H16F 0.9500 . ?
C17F C16F 1.378(8) . ?
C17F H17F 0.9500 . ?
C17F C18F 1.389(9) . ?
C18F H18F 0.9500 . ?
C19F C14F 1.420(7) . ?
C19F C18F 1.389(7) . ?
C19F C20F 1.470(8) . ?
C20F C9F 1.431(8) . ?
C21F H21E 0.9900 . ?
C21F H21F 0.9900 . ?
C21F C22F 1.507(15) . ?
C22F H22G 0.9800 . ?
C22F H22H 0.9800 . ?
C22F H22I 0.9800 . ?
C23F H23E 0.9900 . ?
C23F H23F 0.9900 . ?
C23F C24F 1.522(19) . ?
C24F H24G 0.9800 . ?
C24F H24H 0.9800 . ?
C24F H24I 0.9800 . ?
C25F H25E 0.9900 . ?
C25F H25F 0.9900 . ?
C25F C26F 1.559(12) . ?
C26F H26G 0.9800 . ?
C26F H26H 0.9800 . ?
C26F H26I 0.9800 . ?
C27F H27E 0.9900 . ?
C27F H27F 0.9900 . ?
C27F C28F 1.545(12) . ?
C28F H28G 0.9800 . ?
C28F H28H 0.9800 . ?
C28F H28I 0.9800 . ?
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16 O4 0.84 1.80 2.456(7) 133.1 . yes
O18 H18 O5 0.84 1.60 2.442(5) 174.4 1_655 yes
O20 H20 O8 0.84 1.61 2.450(5) 173.7 . yes
O24 H24 O12 0.84 1.72 2.455(7) 144.7 . yes
O2A H2A O1A 0.84 1.69 2.446(6) 148.7 . yes
O1B H1B O2B 0.84 1.72 2.448(6) 143.0 . yes
O2C H2C O1C 0.84 1.68 2.419(5) 145.4 . yes
O2D H2D O1D 0.84 1.69 2.461(7) 150.8 . yes
O1E H1E O2E 0.84 1.82 2.460(7) 132.2 . yes
O2F H2F O1F 0.84 1.88 2.438(7) 123.1 . yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C1 F1 178.9(10) . . . . ?
O1 C2 C1 F2 -64.9(12) . . . . ?
O1 C2 C1 F3 59.7(13) . . . . ?
O2 C2 C1 F1 1.4(15) . . . . ?
O2 C2 C1 F2 117.6(12) . . . . ?
O2 C2 C1 F3 -117.8(13) . . . . ?
O3 C4 C3 F4 107.2(11) . . . . ?
O3 C4 C3 F5 -142.7(10) . . . . ?
O3 C4 C3 F6 -3.5(15) . . . . ?
O4 C4 C3 F4 -72.2(11) . . . . ?
O4 C4 C3 F5 37.9(13) . . . . ?
O4 C4 C3 F6 177.1(10) . . . . ?
O5 C6 C5 F7 -76.2(7) . . . . ?
O5 C6 C5 F8 42.0(7) . . . . ?
O5 C6 C5 F9 161.0(5) . . . . ?
O6 C6 C5 F7 103.4(7) . . . . ?
O6 C6 C5 F8 -138.3(6) . . . . ?
O6 C6 C5 F9 -19.4(7) . . . . ?
O9 C9 C10 F13 19.6(18) . . . . ?
O9 C9 C10 F14 131.4(15) . . . . ?
O9 C9 C10 F15 -99.4(16) . . . . ?
F10 C7 C8 O7 -90.9(7) . . . . ?
F10 C7 C8 O8 86.3(7) . . . . ?
O10 C9 C10 F13 -165.2(14) . . . . ?
O10 C9 C10 F14 -53.5(18) . . . . ?
O10 C9 C10 F15 75.7(17) . . . . ?
F11 C7 C8 O7 28.0(7) . . . . ?
F11 C7 C8 O8 -154.8(5) . . . . ?
O11 C12 C11 F16 -102.7(10) . . . . ?
O11 C12 C11 F17 16.9(11) . . . . ?
O11 C12 C11 F18 136.8(8) . . . . ?
F12 C7 C8 O7 152.2(5) . . . . ?
F12 C7 C8 O8 -30.7(7) . . . . ?
O12 C12 C11 F16 75.6(10) . . . . ?
O12 C12 C11 F17 -164.9(8) . . . . ?
O12 C12 C11 F18 -45.0(9) . . . . ?
O15 C16 C15 F22 161.3(8) . . . . ?
O15 C16 C15 F23 -81.6(10) . . . . ?
O15 C16 C15 F24 36.1(10) . . . . ?
O16 C16 C15 F22 -20.6(11) . . . . ?
O16 C16 C15 F23 96.5(8) . . . . ?
O16 C16 C15 F24 -145.8(8) . . . . ?
O17 C18 C17 F25 33.3(8) . . . . ?
O17 C18 C17 F26 154.8(6) . . . . ?
O17 C18 C17 F27 -86.4(7) . . . . ?
O18 C18 C17 F25 -147.1(6) . . . . ?
O18 C18 C17 F26 -25.6(7) . . . . ?
O18 C18 C17 F27 93.1(7) . . . . ?
F19 C13 C14 O13 51.3(12) . . . . ?
F19 C13 C14 O14 -127.7(9) . . . . ?
O19 C20 C19 F28 -154.5(6) . . . . ?
O19 C20 C19 F29 -32.2(8) . . . . ?
O19 C20 C19 F30 86.0(7) . . . . ?
F20 C13 C14 O13 -178.6(8) . . . . ?
F20 C13 C14 O14 2.4(11) . . . . ?
O20 C20 C19 F28 30.3(7) . . . . ?
O20 C20 C19 F29 152.6(5) . . . . ?
O20 C20 C19 F30 -89.2(7) . . . . ?
F21 C13 C14 O13 -60.6(9) . . . . ?
F21 C13 C14 O14 120.5(8) . . . . ?
O21 C22 C21 F31 -158.7(12) . . . . ?
O21 C22 C21 F32 -35.3(15) . . . . ?
O21 C22 C21 F33 82.0(14) . . . . ?
O22 C22 C21 F31 34.0(17) . . . . ?
O22 C22 C21 F32 157.4(13) . . . . ?
O22 C22 C21 F33 -85.3(16) . . . . ?
O23 C24 C23 F34 -34.1(10) . . . . ?
O23 C24 C23 F35 -151.8(8) . . . . ?
O23 C24 C23 F36 85.3(10) . . . . ?
O24 C24 C23 F34 147.8(8) . . . . ?
O24 C24 C23 F35 30.1(9) . . . . ?
O24 C24 C23 F36 -92.7(11) . . . . ?
F1' C1' C2' O1' -105(2) . . . . ?
F1' C1' C2' O2' 77(3) . . . . ?
F2' C1' C2' O1' 14(3) . . . . ?
F2' C1' C2' O2' -163(3) . . . . ?
F3' C1' C2' O1' 127(2) . . . . ?
F3' C1' C2' O2' -51(3) . . . . ?
F13' C9' C10' O9' -7(4) . . . . ?
F13' C9' C10' O10' -134(3) . . . . ?
F14' C9' C10' O9' 112(4) . . . . ?
F14' C9' C10' O10' -14(3) . . . . ?
F15' C9' C10' O9' -121(4) . . . . ?
F15' C9' C10' O10' 113(3) . . . . ?
C1A C2A C3A N1A -179.6(5) . . . . ?
C1A C2A C3A C4A 4.0(8) . . . . ?
C1A O3A C13A C8A 6.8(6) . . . . ?
C1A O3A C13A C12A -175.4(4) . . . . ?
C1A C6A C5A C4A 6.0(7) . . . . ?
N1A C3A C4A C5A 178.4(5) . . . . ?
C2A C3A C4A C5A -5.2(8) . . . . ?
N2A C11A C10A O1A 4.7(8) . . . . ?
N2A C11A C10A C9A -177.3(5) . . . . ?
N2A C11A C12A C13A 179.0(5) . . . . ?
O2A C20A C9A C8A -177.3(4) . . . . ?
O2A C20A C9A C10A 0.7(7) . . . . ?
O2A C20A C19A C14A -178.2(5) . . . . ?
O2A C20A C19A C18A -2.2(7) . . . . ?
C3A N1A C21A C22A 79.4(8) . . . . ?
C3A N1A C23A C24A -77.6(9) . . . . ?
C3A C2A C1A O3A -178.1(4) . . . . ?
C3A C2A C1A C6A 2.4(8) . . . . ?
O3A C13A C8A C7A -0.7(7) . . . . ?
O3A C13A C8A C9A 179.5(4) . . . . ?
O3A C13A C12A C11A -178.8(4) . . . . ?
C5A C6A C1A C2A -7.3(7) . . . . ?
C5A C6A C1A O3A 173.3(4) . . . . ?
C6A C5A C4A C3A 0.0(8) . . . . ?
C7A C6A C1A C2A 174.9(5) . . . . ?
C7A C6A C1A O3A -4.5(6) . . . . ?
C7A C6A C5A C4A -176.4(5) . . . . ?
C8A C7A C6A C1A 10.1(6) . . . . ?
C8A C7A C6A C5A -167.3(4) . . . . ?
C8A C9A C10A O1A 175.4(4) . . . . ?
C8A C9A C10A C11A -2.6(7) . . . . ?
C8A C13A C12A C11A -1.0(7) . . . . ?
C9A C8A C7A C6A 172.1(4) . . . . ?
C9A C8A C7A C14A -7.7(6) . . . . ?
C9A C20A C19A C14A -2.7(7) . . . . ?
C9A C20A C19A C18A 173.3(4) . . . . ?
C10A C9A C8A C7A -179.8(4) . . . . ?
C10A C9A C8A C13A 0.0(7) . . . . ?
C10A C11A C12A C13A -1.6(7) . . . . ?
C11A N2A C25A C26A -84.9(7) . . . . ?
C11A N2A C27A C28A -97.3(7) . . . . ?
C12A C11A C10A O1A -174.6(5) . . . . ?
C12A C11A C10A C9A 3.3(7) . . . . ?
C12A C13A C8A C7A -178.4(4) . . . . ?
C12A C13A C8A C9A 1.8(7) . . . . ?
C13A O3A C1A C2A 176.3(4) . . . . ?
C13A O3A C1A C6A -4.2(6) . . . . ?
C13A C8A C7A C6A -7.6(6) . . . . ?
C13A C8A C7A C14A 172.5(4) . . . . ?
C14A C7A C6A C1A -170.1(4) . . . . ?
C14A C7A C6A C5A 12.4(7) . . . . ?
C14A C15A C16A C17A -3.0(8) . . . . ?
C14A C19A C18A C17A 0.8(7) . . . . ?
C15A C14A C7A C6A 15.5(7) . . . . ?
C15A C14A C7A C8A -164.7(4) . . . . ?
C15A C16A C17A C18A -2.4(8) . . . . ?
C16A C15A C14A C7A -176.2(4) . . . . ?
C16A C15A C14A C19A 7.1(7) . . . . ?
C18A C19A C14A C7A 177.2(4) . . . . ?
C18A C19A C14A C15A -6.0(7) . . . . ?
C19A C14A C7A C6A -167.8(4) . . . . ?
C19A C14A C7A C8A 12.0(6) . . . . ?
C19A C18A C17A C16A 3.5(8) . . . . ?
C19A C20A C9A C8A 7.2(7) . . . . ?
C19A C20A C9A C10A -174.9(4) . . . . ?
C20A C9A C8A C7A -1.9(7) . . . . ?
C20A C9A C8A C13A 177.9(4) . . . . ?
C20A C9A C10A O1A -2.5(7) . . . . ?
C20A C9A C10A C11A 179.6(4) . . . . ?
C20A C19A C14A C7A -7.0(7) . . . . ?
C20A C19A C14A C15A 169.9(4) . . . . ?
C20A C19A C18A C17A -175.3(5) . . . . ?
C21A N1A C3A C2A 3.6(9) . . . . ?
C21A N1A C3A C4A 179.9(6) . . . . ?
C21A N1A C23A C24A 99.3(8) . . . . ?
C23A N1A C3A C2A -179.5(6) . . . . ?
C23A N1A C3A C4A -3.3(9) . . . . ?
C23A N1A C21A C22A -97.5(8) . . . . ?
C25A N2A C11A C10A -178.2(5) . . . . ?
C25A N2A C11A C12A 1.1(8) . . . . ?
C25A N2A C27A C28A 91.6(7) . . . . ?
C27A N2A C11A C10A 11.2(8) . . . . ?
C27A N2A C11A C12A -169.4(5) . . . . ?
C27A N2A C25A C26A 86.8(7) . . . . ?
C1B C2B C3B N1B -173.9(4) . . . . ?
C1B C2B C3B C4B 7.3(7) . . . . ?
C1B O3B C13B C8B 10.2(7) . . . . ?
C1B O3B C13B C12B -168.6(4) . . . . ?
C1B C6B C7B C8B 11.1(6) . . . . ?
C1B C6B C7B C14B -169.1(4) . . . . ?
O1B C10B C11B N2B -7.6(8) . . . . ?
O1B C10B C11B C12B 171.9(5) . . . . ?
C2B C1B C6B C5B -9.2(7) . . . . ?
C2B C1B C6B C7B 173.7(4) . . . . ?
N2B C11B C12B C13B -173.2(5) . . . . ?
C3B N1B C21B C22B -94.9(6) . . . . ?
C3B N1B C23B C24B -85.2(6) . . . . ?
O3B C1B C2B C3B -179.4(4) . . . . ?
O3B C1B C6B C5B 172.4(4) . . . . ?
O3B C1B C6B C7B -4.7(7) . . . . ?
O3B C13B C8B C7B -3.2(7) . . . . ?
O3B C13B C8B C9B 176.9(4) . . . . ?
O3B C13B C12B C11B 177.8(4) . . . . ?
C4B C5B C6B C1B 7.2(7) . . . . ?
C4B C5B C6B C7B -176.0(5) . . . . ?
C5B C4B C3B N1B 172.0(5) . . . . ?
C5B C4B C3B C2B -9.2(7) . . . . ?
C5B C6B C7B C8B -165.5(4) . . . . ?
C5B C6B C7B C14B 14.3(8) . . . . ?
C6B C1B C2B C3B 2.1(7) . . . . ?
C6B C5B C4B C3B 1.7(7) . . . . ?
C6B C7B C8B C9B 172.4(4) . . . . ?
C6B C7B C8B C13B -7.4(7) . . . . ?
C7B C14B C15B C16B -179.2(4) . . . . ?
C8B C9B C10B O1B -177.0(4) . . . . ?
C8B C9B C10B C11B 3.1(7) . . . . ?
C8B C9B C20B O2B -178.3(4) . . . . ?
C8B C9B C20B C19B 2.4(7) . . . . ?
C8B C13B C12B C11B -1.0(8) . . . . ?
C9B C10B C11B N2B 172.3(5) . . . . ?
C9B C10B C11B C12B -8.3(7) . . . . ?
C10B C9B C8B C7B -176.7(4) . . . . ?
C10B C9B C8B C13B 3.2(7) . . . . ?
C10B C9B C20B O2B -0.3(7) . . . . ?
C10B C9B C20B C19B -179.6(4) . . . . ?
C10B C11B C12B C13B 7.3(7) . . . . ?
C11B N2B C25B C26B 83.7(6) . . . . ?
C11B N2B C27B C28B 109.1(7) . . . . ?
C12B C13B C8B C7B 175.5(4) . . . . ?
C12B C13B C8B C9B -4.4(7) . . . . ?
C13B O3B C1B C2B 175.3(4) . . . . ?
C13B O3B C1B C6B -6.2(7) . . . . ?
C14B C7B C8B C9B -7.4(7) . . . . ?
C14B C7B C8B C13B 172.7(4) . . . . ?
C14B C19B C18B C17B 1.2(7) . . . . ?
C14B C19B C20B O2B -179.0(4) . . . . ?
C14B C19B C20B C9B 0.2(7) . . . . ?
C15B C14B C7B C6B 14.0(7) . . . . ?
C15B C14B C7B C8B -166.2(4) . . . . ?
C15B C16B C17B C18B -3.5(8) . . . . ?
C17B C16B C15B C14B -0.6(7) . . . . ?
C18B C19B C14B C7B 178.6(4) . . . . ?
C18B C19B C14B C15B -5.0(6) . . . . ?
C18B C19B C20B O2B -4.0(7) . . . . ?
C18B C19B C20B C9B 175.3(4) . . . . ?
C19B C14B C7B C6B -170.0(4) . . . . ?
C19B C14B C7B C8B 9.8(6) . . . . ?
C19B C14B C15B C16B 4.7(6) . . . . ?
C19B C18B C17B C16B 3.1(7) . . . . ?
C20B C9B C8B C7B 1.3(7) . . . . ?
C20B C9B C8B C13B -178.8(4) . . . . ?
C20B C9B C10B O1B 5.0(7) . . . . ?
C20B C9B C10B C11B -174.8(4) . . . . ?
C20B C19B C14B C7B -6.5(6) . . . . ?
C20B C19B C14B C15B 169.9(4) . . . . ?
C20B C19B C18B C17B -173.8(4) . . . . ?
C21B N1B C3B C2B 9.2(8) . . . . ?
C21B N1B C3B C4B -172.0(5) . . . . ?
C21B N1B C23B C24B 88.9(6) . . . . ?
C23B N1B C3B C2B -177.0(5) . . . . ?
C23B N1B C3B C4B 1.7(7) . . . . ?
C23B N1B C21B C22B 91.0(6) . . . . ?
C25B N2B C11B C10B 175.5(5) . . . . ?
C25B N2B C11B C12B -4.0(7) . . . . ?
C25B N2B C27B C28B -85.6(7) . . . . ?
C27B N2B C11B C10B -20.1(8) . . . . ?
C27B N2B C11B C12B 160.5(5) . . . . ?
C27B N2B C25B C26B -82.3(6) . . . . ?
C1C O3C C13C C8C 9.8(6) . . . . ?
C1C O3C C13C C12C -170.1(4) . . . . ?
C1C C6C C7C C8C 9.4(6) . . . . ?
C1C C6C C7C C14C -172.3(4) . . . . ?
N1C C3C C2C C1C -179.9(5) . . . . ?
N2C C11C C10C O1C 1.4(8) . . . . ?
N2C C11C C10C C9C 178.8(5) . . . . ?
N2C C11C C12C C13C -178.7(5) . . . . ?
O2C C20C C19C C14C -178.8(4) . . . . ?
O2C C20C C19C C18C -3.7(6) . . . . ?
C3C N1C C21C C22C -86.3(8) . . . . ?
C3C N1C C23C C24C 85(2) . . . . ?
C3C N1C C29C C30C -96.1(14) . . . . ?
O3C C1C C2C C3C -177.6(5) . . . . ?
O3C C13C C8C C7C -1.6(7) . . . . ?
O3C C13C C8C C9C 179.8(4) . . . . ?
O3C C13C C12C C11C -179.9(4) . . . . ?
C4C C3C C2C C1C 2.2(8) . . . . ?
C4C C5C C6C C1C 4.4(7) . . . . ?
C4C C5C C6C C7C -179.9(5) . . . . ?
C5C C4C C3C N1C 178.2(5) . . . . ?
C5C C4C C3C C2C -3.8(8) . . . . ?
C5C C6C C1C C2C -6.2(7) . . . . ?
C5C C6C C1C O3C 174.4(4) . . . . ?
C5C C6C C7C C8C -166.1(4) . . . . ?
C5C C6C C7C C14C 12.2(7) . . . . ?
C6C C1C C2C C3C 3.0(8) . . . . ?
C6C C5C C4C C3C 0.4(8) . . . . ?
C6C C7C C14C C15C 17.1(7) . . . . ?
C6C C7C C14C C19C -165.6(4) . . . . ?
C7C C6C C1C C2C 177.7(4) . . . . ?
C7C C6C C1C O3C -1.7(6) . . . . ?
C7C C14C C19C C18C 175.6(4) . . . . ?
C7C C14C C19C C20C -9.4(6) . . . . ?
C8C C7C C14C C15C -164.6(4) . . . . ?
C8C C7C C14C C19C 12.7(6) . . . . ?
C8C C9C C10C O1C 177.0(4) . . . . ?
C8C C9C C10C C11C -0.4(7) . . . . ?
C8C C9C C20C O2C -176.2(4) . . . . ?
C8C C9C C20C C19C 4.2(6) . . . . ?
C8C C13C C12C C11C 0.2(8) . . . . ?
C9C C8C C7C C6C 170.4(4) . . . . ?
C9C C8C C7C C14C -8.0(6) . . . . ?
C9C C20C C19C C14C 0.8(6) . . . . ?
C9C C20C C19C C18C 175.9(4) . . . . ?
C10C C9C C8C C7C -178.1(4) . . . . ?
C10C C9C C8C C13C 0.4(7) . . . . ?
C10C C9C C20C O2C 1.6(7) . . . . ?
C10C C9C C20C C19C -178.0(4) . . . . ?
C10C C11C N2C C25C -172.2(5) . . . . ?
C10C C11C N2C C27C 2.9(8) . . . . ?
C10C C11C C12C C13C -0.2(7) . . . . ?
C11C N2C C25C C26C 75.1(7) . . . . ?
C11C N2C C27C C28C -88.8(7) . . . . ?
C12C C11C N2C C25C 6.2(7) . . . . ?
C12C C11C N2C C27C -178.8(5) . . . . ?
C12C C11C C10C O1C -177.0(5) . . . . ?
C12C C11C C10C C9C 0.3(7) . . . . ?
C12C C13C C8C C7C 178.3(4) . . . . ?
C12C C13C C8C C9C -0.3(7) . . . . ?
C13C O3C C1C C2C 172.4(4) . . . . ?
C13C O3C C1C C6C -8.2(6) . . . . ?
C13C C8C C7C C6C -8.0(6) . . . . ?
C13C C8C C7C C14C 173.6(4) . . . . ?
C14C C15C C16C C17C -1.2(7) . . . . ?
C15C C14C C19C C18C -7.0(6) . . . . ?
C15C C14C C19C C20C 168.1(4) . . . . ?
C15C C16C C17C C18C -4.3(8) . . . . ?
C16C C15C C14C C7C -176.0(4) . . . . ?
C16C C15C C14C C19C 6.7(7) . . . . ?
C17C C18C C19C C14C 1.9(7) . . . . ?
C17C C18C C19C C20C -173.3(4) . . . . ?
C19C C18C C17C C16C 3.9(8) . . . . ?
C20C C9C C8C C7C -0.4(7) . . . . ?
C20C C9C C8C C13C 178.1(4) . . . . ?
C20C C9C C10C O1C -0.7(7) . . . . ?
C20C C9C C10C C11C -178.1(4) . . . . ?
C21C N1C C3C C2C 1.3(9) . . . . ?
C21C N1C C3C C4C 179.1(5) . . . . ?
C21C N1C C23C C24C -100.0(16) . . . . ?
C21C N1C C29C C30C 97.0(16) . . . . ?
C23C N1C C3C C2C 176.2(10) . . . . ?
C23C N1C C3C C4C -6.0(13) . . . . ?
C23C N1C C21C C22C 98.2(11) . . . . ?
C25C N2C C27C C28C 86.3(7) . . . . ?
C27C N2C C25C C26C -100.4(6) . . . . ?
C29C N1C C3C C2C -165.4(9) . . . . ?
C29C N1C C3C C4C 12.5(11) . . . . ?
C29C N1C C21C C22C 80.7(10) . . . . ?
C1D C2D C3D N1D 173.2(5) . . . . ?
C1D C2D C3D C4D -6.2(7) . . . . ?
C1D O3D C13D C8D -11.2(7) . . . . ?
C1D O3D C13D C12D 170.1(5) . . . . ?
C1D C6D C5D C4D -7.1(7) . . . . ?
O1D C10D C11D N2D 3.3(10) . . . . ?
O1D C10D C11D C12D -176.2(6) . . . . ?
O2D C20D C9D C8D 177.0(5) . . . . ?
O2D C20D C9D C10D 0.1(8) . . . . ?
O2D C20D C19D C14D 179.1(5) . . . . ?
O2D C20D C19D C18D 3.6(7) . . . . ?
C3D N1D C21D C22D 90.8(7) . . . . ?
C3D N1D C23D C24D 84.6(7) . . . . ?
C3D C4D C5D C6D -0.5(8) . . . . ?
O3D C1D C2D C3D 179.7(4) . . . . ?
O3D C13D C12D C11D -178.5(6) . . . . ?
C5D C4D C3D N1D -172.0(5) . . . . ?
C5D C4D C3D C2D 7.3(7) . . . . ?
C5D C6D C1D C2D 8.4(7) . . . . ?
C5D C6D C1D O3D -173.2(4) . . . . ?
C6D C1D C2D C3D -1.9(8) . . . . ?
C6D C7D C8D C9D -170.6(5) . . . . ?
C6D C7D C8D C13D 7.7(7) . . . . ?
C6D C7D C14D C15D -15.6(7) . . . . ?
C6D C7D C14D C19D 166.8(5) . . . . ?
C7D C6D C1D C2D -173.3(5) . . . . ?
C7D C6D C1D O3D 5.1(7) . . . . ?
C7D C6D C5D C4D 174.7(5) . . . . ?
C7D C8D C9D C10D 176.5(5) . . . . ?
C7D C8D C9D C20D -0.3(8) . . . . ?
C7D C8D C13D O3D 3.9(7) . . . . ?
C7D C8D C13D C12D -177.6(5) . . . . ?
C7D C14D C15D C16D 178.4(5) . . . . ?
C7D C14D C19D C18D -176.7(4) . . . . ?
C7D C14D C19D C20D 7.9(7) . . . . ?
C8D C7D C6D C1D -11.9(7) . . . . ?
C8D C7D C6D C5D 166.1(5) . . . . ?
C8D C7D C14D C15D 165.0(5) . . . . ?
C8D C7D C14D C19D -12.6(6) . . . . ?
C8D C9D C10D O1D 179.8(5) . . . . ?
C8D C9D C10D C11D -0.6(9) . . . . ?
C8D C13D C12D C11D 3.0(10) . . . . ?
C9D C8D C13D O3D -177.7(4) . . . . ?
C9D C8D C13D C12D 0.8(8) . . . . ?
C9D C10D C11D N2D -176.3(7) . . . . ?
C9D C10D C11D C12D 4.2(9) . . . . ?
C9D C20D C19D C14D 0.9(7) . . . . ?
C9D C20D C19D C18D -174.5(5) . . . . ?
C11D N2D C25D C26D -72.7(10) . . . . ?
C11D N2D C27D C28D 105.1(12) . . . . ?
C11D N2D C29D C30D -113.7(17) . . . . ?
C13D O3D C1D C2D -174.7(4) . . . . ?
C13D O3D C1D C6D 6.8(7) . . . . ?
C13D C8D C9D C10D -1.9(8) . . . . ?
C13D C8D C9D C20D -178.6(4) . . . . ?
C13D C12D C11D N2D 175.2(7) . . . . ?
C13D C12D C11D C10D -5.3(10) . . . . ?
C14D C7D C6D C1D 168.7(4) . . . . ?
C14D C7D C6D C5D -13.2(8) . . . . ?
C14D C7D C8D C9D 8.9(7) . . . . ?
C14D C7D C8D C13D -172.8(4) . . . . ?
C14D C15D C16D C17D -0.9(8) . . . . ?
C14D C19D C18D C17D -2.5(8) . . . . ?
C15D C14D C19D C18D 5.6(7) . . . . ?
C15D C14D C19D C20D -169.7(4) . . . . ?
C15D C16D C17D C18D 4.1(8) . . . . ?
C19D C14D C15D C16D -3.9(7) . . . . ?
C19D C18D C17D C16D -2.4(8) . . . . ?
C19D C20D C9D C8D -4.9(7) . . . . ?
C19D C20D C9D C10D 178.2(5) . . . . ?
C20D C9D C10D O1D -3.5(8) . . . . ?
C20D C9D C10D C11D 176.1(5) . . . . ?
C20D C19D C18D C17D 172.9(5) . . . . ?
C21D N1D C3D C2D -7.5(8) . . . . ?
C21D N1D C3D C4D 171.8(5) . . . . ?
C21D N1D C23D C24D -90.5(7) . . . . ?
C23D N1D C3D C2D 177.6(5) . . . . ?
C23D N1D C3D C4D -3.0(8) . . . . ?
C23D N1D C21D C22D -94.0(7) . . . . ?
C25D N2D C11D C10D 174.2(6) . . . . ?
C25D N2D C11D C12D -6.4(11) . . . . ?
C25D N2D C27D C28D -88.1(12) . . . . ?
C25D N2D C29D C30D 101.8(17) . . . . ?
C27D N2D C11D C10D -20.1(13) . . . . ?
C27D N2D C11D C12D 159.4(9) . . . . ?
C27D N2D C25D C26D 119.6(9) . . . . ?
C29D N2D C11D C10D 34.1(13) . . . . ?
C29D N2D C11D C12D -146.5(10) . . . . ?
C29D N2D C25D C26D 72.4(10) . . . . ?
C1E C2E C3E N1E -179.6(6) . . . . ?
C1E C2E C3E C4E -3.2(9) . . . . ?
C1E O3E C13E C8E -7.7(7) . . . . ?
C1E O3E C13E C12E 174.8(5) . . . . ?
C1E C6E C5E C4E -5.0(8) . . . . ?
O1E C10E C11E N2E -4.3(9) . . . . ?
O1E C10E C11E C12E 173.4(6) . . . . ?
C2E C1E C6E C5E 6.7(8) . . . . ?
C2E C1E C6E C7E -175.0(5) . . . . ?
C3E N1E C21E C22E -82.7(11) . . . . ?
C3E N1E C23E C24E 75.0(15) . . . . ?
O3E C1E C2E C3E 177.8(6) . . . . ?
O3E C1E C6E C5E -173.9(5) . . . . ?
O3E C1E C6E C7E 4.4(7) . . . . ?
O3E C13E C12E C11E 178.4(5) . . . . ?
C5E C4E C3E N1E -178.7(7) . . . . ?
C5E C4E C3E C2E 4.7(10) . . . . ?
C6E C1E C2E C3E -2.7(9) . . . . ?
C6E C5E C4E C3E -0.5(10) . . . . ?
C6E C7E C8E C9E -170.1(5) . . . . ?
C6E C7E C8E C13E 8.2(7) . . . . ?
C6E C7E C14E C15E -15.1(8) . . . . ?
C6E C7E C14E C19E 167.0(5) . . . . ?
C7E C6E C5E C4E 176.8(6) . . . . ?
C7E C8E C9E C10E 179.1(5) . . . . ?
C7E C8E C9E C20E 0.0(8) . . . . ?
C7E C8E C13E O3E 1.0(7) . . . . ?
C7E C8E C13E C12E 178.2(5) . . . . ?
C7E C14E C15E C16E 176.4(5) . . . . ?
C7E C14E C19E C18E -176.0(5) . . . . ?
C7E C14E C19E C20E 6.5(7) . . . . ?
C8E C7E C6E C1E -10.6(7) . . . . ?
C8E C7E C6E C5E 167.5(5) . . . . ?
C8E C7E C14E C15E 165.1(5) . . . . ?
C8E C7E C14E C19E -12.8(7) . . . . ?
C8E C9E C10E O1E -175.5(5) . . . . ?
C8E C9E C10E C11E 4.1(9) . . . . ?
C8E C9E C20E O2E 174.6(5) . . . . ?
C8E C9E C20E C19E -6.6(8) . . . . ?
C8E C13E C12E C11E 1.1(9) . . . . ?
C9E C8E C13E O3E 179.3(4) . . . . ?
C9E C8E C13E C12E -3.4(7) . . . . ?
C9E C10E C11E N2E 176.1(6) . . . . ?
C9E C10E C11E C12E -6.2(8) . . . . ?
C10E C9E C20E O2E -4.5(9) . . . . ?
C10E C9E C20E C19E 174.3(5) . . . . ?
C11E N2E C25E C26E 82.7(9) . . . . ?
C11E N2E C27E C28E 97.6(9) . . . . ?
C13E O3E C1E C2E -175.5(5) . . . . ?
C13E O3E C1E C6E 5.0(7) . . . . ?
C13E C8E C9E C10E 0.7(8) . . . . ?
C13E C8E C9E C20E -178.4(5) . . . . ?
C13E C12E C11E N2E -178.5(5) . . . . ?
C13E C12E C11E C10E 3.8(8) . . . . ?
C14E C7E C6E C1E 169.5(5) . . . . ?
C14E C7E C6E C5E -12.4(8) . . . . ?
C14E C7E C8E C9E 9.8(7) . . . . ?
C14E C7E C8E C13E -171.9(4) . . . . ?
C14E C19E C18E C17E -1.9(9) . . . . ?
C14E C19E C20E O2E -178.0(5) . . . . ?
C14E C19E C20E C9E 3.3(8) . . . . ?
C15E C14E C19E C18E 6.0(8) . . . . ?
C15E C14E C19E C20E -171.5(5) . . . . ?
C16E C17E C18E C19E -2.6(9) . . . . ?
C17E C16E C15E C14E 1.4(9) . . . . ?
C18E C17E C16E C15E 2.9(9) . . . . ?
C18E C19E C20E O2E 4.5(8) . . . . ?
C18E C19E C20E C9E -174.3(5) . . . . ?
C19E C14E C15E C16E -5.7(8) . . . . ?
C20E C9E C10E O1E 3.6(9) . . . . ?
C20E C9E C10E C11E -176.8(5) . . . . ?
C20E C19E C18E C17E 175.7(5) . . . . ?
C21E N1E C3E C2E -1.4(11) . . . . ?
C21E N1E C3E C4E -177.8(7) . . . . ?
C21E N1E C23E C24E -100.6(13) . . . . ?
C23E N1E C3E C2E -176.9(9) . . . . ?
C23E N1E C3E C4E 6.7(13) . . . . ?
C23E N1E C21E C22E 92.9(12) . . . . ?
C25E N2E C11E C10E 176.6(6) . . . . ?
C25E N2E C11E C12E -1.0(9) . . . . ?
C25E N2E C27E C28E -92.1(9) . . . . ?
C27E N2E C11E C10E -13.8(10) . . . . ?
C27E N2E C11E C12E 168.6(7) . . . . ?
C27E N2E C25E C26E -88.1(9) . . . . ?
C1F C2F C3F N1F 178.7(6) . . . . ?
C1F C2F C3F C4F 0.6(9) . . . . ?
C1F O3F C13F C8F -10.6(7) . . . . ?
C1F O3F C13F C12F 171.2(5) . . . . ?
C1F C6F C5F C4F -4.6(8) . . . . ?
N1F C3F C4F C5F -178.5(6) . . . . ?
O1F C10F C11F N2F 0.0(9) . . . . ?
O1F C10F C11F C12F 179.0(5) . . . . ?
C2F C3F C4F C5F -0.4(9) . . . . ?
O2F C20F C9F C8F 176.4(5) . . . . ?
O2F C20F C9F C10F 1.0(8) . . . . ?
C3F N1F C21F C22F 85.6(10) . . . . ?
C3F N1F C23F C24F 93.9(11) . . . . ?
O3F C1F C2F C3F 175.5(6) . . . . ?
O3F C13F C12F C11F -179.3(5) . . . . ?
C5F C6F C1F C2F 4.9(8) . . . . ?
C5F C6F C1F O3F -173.7(5) . . . . ?
C6F C1F C2F C3F -3.1(9) . . . . ?
C6F C5F C4F C3F 2.6(9) . . . . ?
C6F C7F C8F C9F -169.5(4) . . . . ?
C6F C7F C8F C13F 7.7(7) . . . . ?
C7F C6F C1F C2F -178.0(5) . . . . ?
C7F C6F C1F O3F 3.5(7) . . . . ?
C7F C6F C5F C4F 178.6(5) . . . . ?
C7F C8F C9F C10F 177.2(5) . . . . ?
C7F C8F C9F C20F 2.0(7) . . . . ?
C7F C8F C13F O3F 2.9(7) . . . . ?
C7F C8F C13F C12F -179.0(5) . . . . ?
C7F C14F C15F C16F 175.6(5) . . . . ?
C8F C7F C6F C1F -10.6(7) . . . . ?
C8F C7F C6F C5F 166.0(5) . . . . ?
C8F C9F C10F O1F -178.2(5) . . . . ?
C8F C9F C10F C11F 1.1(8) . . . . ?
C8F C13F C12F C11F 2.5(8) . . . . ?
C9F C8F C13F O3F -179.7(4) . . . . ?
C9F C8F C13F C12F -1.6(7) . . . . ?
C9F C10F C11F N2F -179.3(5) . . . . ?
C9F C10F C11F C12F -0.4(8) . . . . ?
C11F N2F C25F C26F -74.2(8) . . . . ?
C11F N2F C27F C28F 94.4(9) . . . . ?
C13F O3F C1F C2F -171.2(5) . . . . ?
C13F O3F C1F C6F 7.4(7) . . . . ?
C13F C8F C9F C10F -0.2(7) . . . . ?
C13F C8F C9F C20F -175.3(4) . . . . ?
C13F C12F C11F N2F 177.5(5) . . . . ?
C13F C12F C11F C10F -1.4(8) . . . . ?
C14F C7F C6F C1F 171.9(4) . . . . ?
C14F C7F C6F C5F -11.4(8) . . . . ?
C14F C7F C8F C9F 8.2(7) . . . . ?
C14F C7F C8F C13F -174.6(4) . . . . ?
C14F C19F C18F C17F -3.4(8) . . . . ?
C14F C19F C20F O2F 178.2(5) . . . . ?
C14F C19F C20F C9F 1.4(7) . . . . ?
C15F C14F C7F C6F -18.4(7) . . . . ?
C15F C14F C7F C8F 164.1(5) . . . . ?
C16F C17F C18F C19F -2.6(8) . . . . ?
C17F C16F C15F C14F 1.1(8) . . . . ?
C18F C17F C16F C15F 3.7(8) . . . . ?
C18F C19F C14F C7F -174.4(4) . . . . ?
C18F C19F C14F C15F 7.9(7) . . . . ?
C18F C19F C20F O2F 1.3(7) . . . . ?
C18F C19F C20F C9F -175.5(4) . . . . ?
C19F C14F C7F C6F 164.0(5) . . . . ?
C19F C14F C7F C8F -13.4(6) . . . . ?
C19F C14F C15F C16F -6.8(7) . . . . ?
C19F C20F C9F C8F -6.9(7) . . . . ?
C19F C20F C9F C10F 177.7(5) . . . . ?
C20F C9F C10F O1F -2.9(8) . . . . ?
C20F C9F C10F C11F 176.4(5) . . . . ?
C20F C19F C14F C7F 8.8(7) . . . . ?
C20F C19F C14F C15F -168.9(4) . . . . ?
C20F C19F C18F C17F 173.5(5) . . . . ?
C21F N1F C3F C2F 0.2(12) . . . . ?
C21F N1F C3F C4F 178.2(7) . . . . ?
C21F N1F C23F C24F -95.5(11) . . . . ?
C23F N1F C3F C2F 170.6(8) . . . . ?
C23F N1F C3F C4F -11.4(12) . . . . ?
C23F N1F C21F C22F -85.1(11) . . . . ?
C25F N2F C11F C10F 170.9(6) . . . . ?
C25F N2F C11F C12F -7.9(9) . . . . ?
C25F N2F C27F C28F -86.2(8) . . . . ?
C27F N2F C11F C10F -9.7(10) . . . . ?
C27F N2F C11F C12F 171.5(6) . . . . ?
C27F N2F C25F C26F 106.3(8) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.3307 2.0026 0.7840 0.2825 0.1967 0.9389
0.0573 -3.2688 -10.3375 -0.8244 -0.5659 0.0138
-6.7256 -0.8292 3.2531 0.0265 0.0152 -0.9995
-0.0055 -0.5756 10.3545 0.7607 0.6490 -0.0090
-0.0938 -36.7897 -0.1291 -0.6486 0.7600 -0.0412
6.6243 -6.5389 -2.9062 -0.1311 0.1574 0.9788
0.2428 36.5117 1.1402 0.7235 -0.6875 0.0623
