#------------------------------------------------------------------------------
#$Date: 2022-06-02 00:57:03 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130167.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_7130167
loop_
_publ_author_name
'Khamphaijun, Korawit'
'Namnouad, Phitawat'
'Docker, Andrew'
'Ruengsuk, Araya'
'Tantirungrotechai, Jonggol'
'Díaz-Torres, Raúl'
'Harding, David J.'
'Bunchuay, Thanthapatra'
_publ_section_title
;
 Neutral Isocyanide-Templated Assembly of Pillar[5]arene [2] and
 [3]Pseudorotaxanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02255A
_journal_year                    2022
_chemical_formula_moiety         'C55 H70 O10, C6 H8 N2'
_chemical_formula_sum            'C61 H78 N2 O10'
_chemical_formula_weight         999.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                102.061(2)
_cell_angle_beta                 90.230(3)
_cell_angle_gamma                92.195(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2049(4)
_cell_length_b                   20.9781(5)
_cell_length_c                   21.1995(6)
_cell_measurement_reflns_used    18433
_cell_measurement_temperature    152(3)
_cell_measurement_theta_max      67.8780
_cell_measurement_theta_min      2.0860
_cell_volume                     5738.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 104.00   0.50    2.00    --   40.91  47.00 -11.00  156
  2  ω    -22.00  56.00   0.50    2.00    --   40.91 -47.00-160.00  156
  3  ω     82.00 157.00   0.50    8.00    --   96.59  47.00 -11.00  150
  4  ω     34.00 111.00   0.50    8.00    --   96.59 -47.00-160.00  154
  5  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00-150.00  166
  6  ω    -50.00  27.00   0.50    2.00    --  -40.91  25.00  30.00  154
  7  ω   -103.00 -26.00   0.50    2.00    --  -40.91 -47.00-160.00  154
  8  ω    -77.00  14.00   0.50    2.00    --  -40.91 104.00  60.00  182
  9  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00  30.00  166
 10  ω    -55.00  22.00   0.50    2.00    --  -40.91  47.00 -11.00  154
 11  ω     16.00  42.00   0.50    2.00    --   40.91  80.00  80.20   52
 12  ω     16.00  42.00   0.50    2.00    --   40.91  76.00 -13.05   52
 13  ω     29.00 105.00   0.50    2.00    --   40.91  37.00 -60.00  152
 14  ω    -23.00  53.00   0.50    2.00    --   40.91 -37.00  60.00  152
 15  ω     15.00  42.00   0.50    2.00    --   40.91  81.00  33.62   54
 16  ω     14.00  97.00   0.50    2.00    --   40.91-138.00 -30.00  166
 17  ω     16.00  42.00   0.50    2.00    --   40.91  79.00 152.41   52
 18  ω     15.00  42.00   0.50    2.00    --   40.91  81.00-114.74   54
 19  ω     16.00  42.00   0.50    2.00    --   40.91  76.00-168.68   52
 20  ω     16.00  42.00   0.50    2.00    --   40.91  76.00 -72.65   52
 21  ω     16.00  42.00   0.50    2.00    --   40.91  80.00  44.67   52
 22  ω     25.00 104.00   0.50    2.00    --   40.91  50.00 150.00  158
 23  ω     15.00  42.00   0.50    2.00    --   40.91  82.00 177.57   54
 24  ω     25.00 104.00   0.50    2.00    --   40.91  50.00  90.00  158
 25  ω     14.00  97.00   0.50    2.00    --   40.91-138.00 -60.00  166
 26  ω     83.00 157.00   0.50    8.00    --   96.59  77.00-120.00  148
 27  ω     33.00 126.00   0.50    8.00    --   96.59-144.00 120.00  186
 28  ω     88.00 157.00   0.50    8.00    --   96.59  25.00  30.00  138
 29  ω     27.00 105.00   0.50    8.00    --   96.59 -96.00  30.00  156
 30  ω     33.00 126.00   0.50    8.00    --   96.59-144.00  60.00  186
 31  ω     83.00 157.00   0.50    8.00    --   96.59  77.00 -60.00  148
 32  ω     32.00 109.00   0.50    8.00    --   96.59-117.00 120.00  154
 33  ω     88.00 157.00   0.50    8.00    --   96.59  25.00 120.00  138
 34  ω     33.00 126.00   0.50    8.00    --   96.59-144.00 -60.00  186
 35  ω     33.00 126.00   0.50    8.00    --   96.59-144.00-120.00  186
 36  ω     27.00 105.00   0.50    8.00    --   96.59 -96.00-150.00  156
 37  ω     33.00 115.00   0.50    8.00    --   96.59 -59.00  30.00  164
 38  ω     83.00 157.00   0.50    8.00    --   96.59  77.00 -90.00  148
 39  ω     88.00 157.00   0.50    8.00    --   96.59  25.00 -60.00  138
 40  ω     73.00 157.00   0.50    8.00    --   96.59  73.00-143.31  168
 41  ω     32.00 122.00   0.50    8.00    --   96.59 -77.00-120.00  180
 42  ω     83.00 157.00   0.50    8.00    --   96.59  17.00  90.00  148
 43  ω     81.00 157.00   0.50    8.00    --   96.59 117.00 -30.00  152
 44  ω     67.00 157.00   0.50    8.00    --   96.59 144.00 -90.00  180
 45  ω     33.00 126.00   0.50    8.00    --   96.59-144.00  30.00  186
 46  ω     32.00 109.00   0.50    8.00    --   96.59-117.00 -90.00  154
 47  ω     31.00 106.00   0.50    8.00    --   96.59 -33.00   0.00  150
 48  ω     33.00 115.00   0.50    8.00    --   96.59 -59.00 120.00  164
 49  ω     67.00 157.00   0.50    8.00    --   96.59 144.00-120.00  180
 50  ω     88.00 157.00   0.50    8.00    --   96.59  25.00-180.00  138
 51  ω     31.00 124.00   0.50    8.00    --   96.59 -86.00  60.00  186
 52  ω     32.00 122.00   0.50    8.00    --   96.59 -77.00 -60.00  180
 53  ω     34.00 110.00   0.50    8.00    --   96.59 -42.00-120.00  152
 54  ω     84.00 157.00   0.50    8.00    --   96.59  96.00-120.00  146
 55  ω     84.00 157.00   0.50    8.00    --   96.59  96.00-180.00  146
 56  ω     33.00 126.00   0.50    8.00    --   96.59-144.00  90.00  186
 57  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00   0.00  166
 58  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00 150.00  166
 59  ω    -97.00 -14.00   0.50    2.00    --  -40.91 138.00  90.00  166
 60  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00 -90.00  166
 61  ω   -104.00 -25.00   0.50    2.00    --  -40.91 -50.00 -60.00  158
 62  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00  90.00  166
 63  ω    -53.00  23.00   0.50    2.00    --  -40.91  37.00  90.00  152
 64  ω   -109.00 -32.00   0.50    2.00    --  -40.91 -25.00  30.00  154
 65  ω    -23.00  53.00   0.50    2.00    --   40.91 -37.00 120.00  152
 66  ω     15.00  42.00   0.50    2.00    --   40.91  77.00 118.39   54
 67  ω     15.00  42.00   0.50    2.00    --   40.91  81.00 134.28   54
 68  ω     16.00  42.00   0.50    2.00    --   40.91  80.00-139.26   52
 69  ω     15.00  42.00   0.50    2.00    --   40.91  81.00  76.85   54
 70  ω     16.00  42.00   0.50    2.00    --   40.91  78.00 -96.89   52
 71  ω     16.00  42.00   0.50    2.00    --   40.91  79.00 -53.73   52
 72  ω     15.00  42.00   0.50    2.00    --   40.91  82.00   2.26   54
 73  ω     16.00  42.00   0.50    2.00    --   40.91  80.00 -61.64   52
 74  ω     75.00 143.00   0.50    8.00    --   96.59  68.00-180.00  136
 75  ω     75.00 157.00   0.50    8.00    --   96.59  69.00  40.32  164
 76  ω     75.00 157.00   0.50    8.00    --   96.59  68.00 120.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0026621000
_diffrn_orient_matrix_UB_12      -0.0017833000
_diffrn_orient_matrix_UB_13      0.0722668000
_diffrn_orient_matrix_UB_21      0.0976591000
_diffrn_orient_matrix_UB_22      0.0436728000
_diffrn_orient_matrix_UB_23      0.0088710000
_diffrn_orient_matrix_UB_31      -0.0639404000
_diffrn_orient_matrix_UB_32      0.0611370000
_diffrn_orient_matrix_UB_33      0.0148911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            109597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.582
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         21044
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3212
_refine_ls_wR_factor_ref         0.3433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15041
_reflns_number_total             21044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02255a2.cif
_cod_data_source_block           etp5a+c4dincdcm-meoh-150k
_cod_database_code               7130167
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C61H78O10N2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.821
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C122-N4
 1.1 with sigma of 0.02
 C121-N4
 1.4 with sigma of 0.02
 N3-C117
 1.1 with sigma of 0.02
 C118-N3
 1.4 with sigma of 0.02
 C120-C119
 1.5 with sigma of 0.02
 C119-C118
 1.5 with sigma of 0.02
 C121-C120
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C118, C119, C120, C121
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C118, N3, C117
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C122, N4, C121
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C1(H1A,H1B), C45(H45A,H45B), C23(H23A,H23B), C34(H34A,H34B),
 C41(H41A,H41B), C54(H54A,H54B), C30(H30A,H30B), C19(H19A,H19B), C10(H10A,H10B),
  C8(H8A,H8B), C52(H52A,H52B), C106(H10C,H10D), C84(H84A,H84B), C95(H95A,H95B),
 C43(H43A,H43B), C113(H11D,H11E), C21(H21A,H21B), C73(H73A,H73B), C82(H82A,
 H82B), C80(H80A,H80B), C69(H69A,H69B), C93(H93A,H93B), C102(H10E,H10F),
 C57(H57A,H57B), C62(H62A,H62B), C104(H10G,H10H), C60(H60A,H60B), C91(H91A,
 H91B), C115(H11I,H11J), C32(H32A,H32B), C59(H59A,H59B), C71(H71A,H71B),
 C58(H58A,H58B), C121(H12C,H12D), C118(H11N,H11O), C119(H11P,H11Q), C120(H12E,
 H12F)
4.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C3(H3), C17(H17), C39(H39), C47(H47), C14(H14), C6(H6), C50(H50),
 C25(H25), C36(H36), C67(H67), C111(H111), C78(H78), C89(H89), C100(H100),
 C86(H86), C75(H75), C97(H97), C64(H64), C108(H108)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C55(H55A,H55B,H55C), C83(H83A,H83B,
 H83C), C81(H81A,H81B,H81C), C94(H94A,H94B,H94C), C22(H22A,H22B,H22C), C53(H53A,
 H53B,H53C), C44(H44A,H44B,H44C), C114(H11F,H11G,H11H), C9(H9A,H9B,H9C),
 C11(H11A,H11B,H11C), C42(H42A,H42B,H42C), C70(H70A,H70B,H70C), C105(H10I,H10J,
 H10K), C103(H10L,H10M,H10N), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C),
 C92(H92A,H92B,H92C), C116(H11K,H11L,H11M)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.910
_oxdiff_exptl_absorpt_empirical_full_min 0.576
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O10 O 0.90418(17) 0.18781(11) 0.40003(12) 0.0561(6) Uani 1 1 d . . . . .
O4 O 0.81962(18) -0.18199(11) 0.31152(12) 0.0583(6) Uani 1 1 d . . . . .
O9 O 0.48901(17) 0.14078(11) 0.39534(12) 0.0557(6) Uani 1 1 d . . . . .
O2 O 0.75418(19) 0.00094(11) 0.49629(12) 0.0602(6) Uani 1 1 d . . . . .
O1 O 0.44879(17) -0.10289(11) 0.32124(12) 0.0567(6) Uani 1 1 d . . . . .
O6 O 0.98839(17) -0.14713(11) 0.10923(12) 0.0582(6) Uani 1 1 d . . . . .
O8 O 1.04448(18) 0.09684(11) 0.17409(12) 0.0604(6) Uani 1 1 d . . . . .
O3 O 0.58118(18) -0.19795(12) 0.09288(12) 0.0594(6) Uani 1 1 d . . . . .
O7 O 0.6730(2) 0.21213(13) 0.19799(12) 0.0662(7) Uani 1 1 d . . . . .
O19 O 1.4146(2) 0.38970(12) 0.05141(13) 0.0693(7) Uani 1 1 d . . . . .
O16 O 1.34987(19) 0.72483(12) 0.34939(13) 0.0658(7) Uani 1 1 d . . . . .
O5 O 0.7308(2) 0.01438(13) 0.01567(13) 0.0694(7) Uani 1 1 d . . . . .
O11 O 1.1584(2) 0.26769(12) 0.16846(13) 0.0720(8) Uani 1 1 d . . . . .
O13 O 0.8875(2) 0.41358(12) 0.27947(14) 0.0713(7) Uani 1 1 d . . . . .
O14 O 1.0969(2) 0.60788(12) 0.45447(14) 0.0730(8) Uani 1 1 d . . . . .
O17 O 1.2989(2) 0.62893(13) 0.09596(14) 0.0743(8) Uani 1 1 d . . . . .
O15 O 0.9879(2) 0.63343(14) 0.22479(15) 0.0763(8) Uani 1 1 d . . . . .
O12 O 1.1902(3) 0.37032(15) 0.43149(14) 0.0825(8) Uani 1 1 d . . . . .
O18 O 1.6097(2) 0.55790(14) 0.24007(15) 0.0810(8) Uani 1 1 d . . . . .
C46 C 0.7444(2) 0.19795(13) 0.35417(15) 0.0460(7) Uani 1 1 d . . . . .
O20 O 1.4987(3) 0.34974(19) 0.29552(17) 0.0942(10) Uani 1 1 d . . . . .
C5 C 0.6047(2) -0.11444(13) 0.37051(15) 0.0459(7) Uani 1 1 d . . . . .
C49 C 0.6494(2) 0.12764(13) 0.43835(14) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.9373(3) -0.01384(15) 0.29122(17) 0.0690(9) Uani 1 1 d . . . . .
C2 C 0.5996(2) 0.01380(13) 0.44462(15) 0.0467(7) Uani 1 1 d . . . . .
C48 C 0.5921(2) 0.15231(14) 0.39394(15) 0.0474(7) Uani 1 1 d . . . . .
C35 C 0.8887(3) 0.11392(14) 0.12757(16) 0.0492(8) Uani 1 1 d . . . . .
C13 C 0.6573(2) -0.18577(13) 0.26373(16) 0.0463(7) Uani 1 1 d . . . . .
C7 C 0.6787(2) -0.02606(14) 0.45239(15) 0.0469(7) Uani 1 1 d . . . . .
C15 C 0.6381(2) -0.19403(14) 0.14831(16) 0.0493(8) Uani 1 1 d . . . . .
C16 C 0.7439(3) -0.19477(14) 0.14077(16) 0.0520(8) Uani 1 1 d . . . . .
C38 C 0.8270(2) 0.19221(13) 0.24466(15) 0.0466(7) Uani 1 1 d . . . . .
C4 C 0.5234(2) -0.07550(14) 0.36413(15) 0.0467(7) Uani 1 1 d . . . . .
C24 C 0.8283(3) -0.12903(15) 0.06810(15) 0.0523(8) Uani 1 1 d . . . . .
C40 C 0.9518(2) 0.12493(14) 0.18199(16) 0.0487(7) Uani 1 1 d . . . . .
C29 C 0.9258(3) -0.10467(15) 0.08804(15) 0.0505(8) Uani 1 1 d . . . . .
C28 C 0.9545(2) -0.04041(15) 0.08566(15) 0.0496(8) Uani 1 1 d . . . . .
H28 H 1.020373 -0.023909 0.100209 0.060 Uiso 1 1 calc R U . . .
C37 C 0.7639(3) 0.18155(15) 0.19020(16) 0.0526(8) Uani 1 1 d . . . . .
C27 C 0.8892(3) -0.00012(15) 0.06261(15) 0.0498(8) Uani 1 1 d . . . . .
C3 C 0.5224(2) -0.01182(14) 0.40165(15) 0.0470(7) Uani 1 1 d . . . . .
H3 H 0.466827 0.014422 0.397289 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8041(3) -0.19112(14) 0.19571(16) 0.0521(8) Uani 1 1 d . . . . .
H17 H 0.875698 -0.191931 0.191414 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7998(2) 0.17494(14) 0.39925(15) 0.0461(7) Uani 1 1 d . . . . .
C39 C 0.9210(2) 0.16427(14) 0.23981(16) 0.0483(7) Uani 1 1 d . . . . .
H39 H 0.965072 0.171964 0.276357 0.058 Uiso 1 1 calc R U . . .
N1 N 0.5568(3) 0.01574(17) 0.21299(18) 0.0762(9) Uani 1 1 d . . . . .
C18 C 0.7628(2) -0.18637(14) 0.25615(16) 0.0499(8) Uani 1 1 d . . . . .
C12 C 0.6095(2) -0.18316(14) 0.32975(16) 0.0480(7) Uani 1 1 d . . . . .
H12A H 0.539974 -0.202909 0.323444 0.058 Uiso 1 1 calc R U . . .
H12B H 0.649172 -0.209814 0.353586 0.058 Uiso 1 1 calc R U . . .
C47 C 0.6399(3) 0.18669(14) 0.35186(16) 0.0490(7) Uani 1 1 d . . . . .
H47 H 0.600491 0.202552 0.321292 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7934(3) -0.02615(16) 0.03990(16) 0.0545(8) Uani 1 1 d . . . . .
C14 C 0.5978(3) -0.18964(14) 0.20942(16) 0.0508(8) Uani 1 1 d . . . . .
H14 H 0.526283 -0.189289 0.213953 0.061 Uiso 1 1 calc R U . . .
C107 C 1.5097(3) 0.41844(16) 0.14835(19) 0.0609(9) Uani 1 1 d . . . . .
C6 C 0.6807(2) -0.08981(14) 0.41517(15) 0.0475(7) Uani 1 1 d . . . . .
H6 H 0.735134 -0.116518 0.420730 0.057 Uiso 1 1 calc R U . . .
C1 C 0.5998(2) 0.08457(13) 0.48024(15) 0.0462(7) Uani 1 1 d . . . . .
H1A H 0.637724 0.089934 0.521516 0.055 Uiso 1 1 calc R U . . .
H1B H 0.529373 0.097643 0.490016 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7533(2) 0.13985(13) 0.44121(15) 0.0460(7) Uani 1 1 d . . . . .
H50 H 0.793069 0.124317 0.471825 0.055 Uiso 1 1 calc R U . . .
C88 C 1.2522(3) 0.69687(15) 0.2531(2) 0.0592(9) Uani 1 1 d . . . . .
C25 C 0.7646(3) -0.08988(16) 0.04351(16) 0.0536(8) Uani 1 1 d . . . . .
H25 H 0.699089 -0.106698 0.028505 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7954(3) 0.23535(13) 0.30735(15) 0.0504(8) Uani 1 1 d . . . . .
H45A H 0.748017 0.267508 0.297519 0.060 Uiso 1 1 calc R U . . .
H45B H 0.856053 0.259841 0.328790 0.060 Uiso 1 1 calc R U . . .
C112 C 1.4347(3) 0.37803(16) 0.11190(19) 0.0635(10) Uani 1 1 d . . . . .
C85 C 1.0812(3) 0.66566(15) 0.32103(19) 0.0602(9) Uani 1 1 d . . . . .
C63 C 1.2582(3) 0.29341(16) 0.26401(19) 0.0625(10) Uani 1 1 d . . . . .
C74 C 0.9944(3) 0.44499(15) 0.37035(18) 0.0580(9) Uani 1 1 d . . . . .
C77 C 0.9892(3) 0.57732(16) 0.3633(2) 0.0602(9) Uani 1 1 d . . . . .
C79 C 0.9385(3) 0.46330(17) 0.32284(19) 0.0608(9) Uani 1 1 d . . . . .
C23 C 0.7923(3) -0.19630(15) 0.07572(17) 0.0557(8) Uani 1 1 d . . . . .
H23A H 0.850610 -0.225171 0.070992 0.067 Uiso 1 1 calc R U . . .
H23B H 0.742474 -0.214746 0.041087 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7952(3) 0.14259(15) 0.13248(16) 0.0520(8) Uani 1 1 d . . . . .
H36 H 0.751493 0.135506 0.095743 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9198(3) 0.07017(15) 0.06476(16) 0.0528(8) Uani 1 1 d . . . . .
H34A H 0.887504 0.084507 0.028123 0.063 Uiso 1 1 calc R U . . .
H34B H 0.994157 0.074317 0.060116 0.063 Uiso 1 1 calc R U . . .
C98 C 1.5347(3) 0.57822(17) 0.2051(2) 0.0633(10) Uani 1 1 d . . . . .
C66 C 1.0915(3) 0.34384(15) 0.33641(18) 0.0595(9) Uani 1 1 d . . . . .
C99 C 1.5083(3) 0.53677(16) 0.1458(2) 0.0626(10) Uani 1 1 d . . . . .
C87 C 1.2573(3) 0.70384(15) 0.31973(19) 0.0589(9) Uani 1 1 d . . . . .
C67 C 1.0803(3) 0.31847(15) 0.27071(17) 0.0612(9) Uani 1 1 d . . . . .
H67 H 1.016056 0.318338 0.250332 0.073 Uiso 1 1 calc R U . . .
C90 C 1.0760(3) 0.65751(16) 0.2545(2) 0.0602(9) Uani 1 1 d . . . . .
C76 C 1.0447(3) 0.55851(16) 0.41151(19) 0.0615(10) Uani 1 1 d . . . . .
C96 C 1.4034(3) 0.65122(15) 0.18952(18) 0.0590(9) Uani 1 1 d . . . . .
C109 C 1.4796(3) 0.35991(19) 0.2354(2) 0.0701(10) Uani 1 1 d . . . . .
C101 C 1.3779(3) 0.61025(18) 0.13044(19) 0.0637(10) Uani 1 1 d . . . . .
C110 C 1.4056(3) 0.32018(17) 0.1980(2) 0.0685(10) Uani 1 1 d . . . . .
C41 C 1.1169(3) 0.11173(18) 0.2257(2) 0.0665(10) Uani 1 1 d . . . . .
H41A H 1.091693 0.095231 0.263477 0.080 Uiso 1 1 calc R U . . .
H41B H 1.129701 0.159493 0.238863 0.080 Uiso 1 1 calc R U . . .
C54 C 0.4265(3) 0.17219(18) 0.3573(2) 0.0626(9) Uani 1 1 d . . . . .
H54A H 0.438062 0.155273 0.310754 0.075 Uiso 1 1 calc R U . . .
H54B H 0.441379 0.219869 0.367215 0.075 Uiso 1 1 calc R U . . .
C65 C 1.1843(3) 0.34410(17) 0.36596(19) 0.0662(10) Uani 1 1 d . . . . .
C30 C 1.0935(3) -0.12946(18) 0.11654(19) 0.0598(9) Uani 1 1 d . . . . .
H30A H 1.105107 -0.092202 0.153409 0.072 Uiso 1 1 calc R U . . .
H30B H 1.119650 -0.116785 0.077031 0.072 Uiso 1 1 calc R U . . .
C111 C 1.3831(3) 0.32857(16) 0.1369(2) 0.0646(10) Uani 1 1 d . . . . .
H111 H 1.332835 0.301076 0.111460 0.077 Uiso 1 1 calc R U . . .
C78 C 0.9363(3) 0.52991(17) 0.31894(19) 0.0616(9) Uani 1 1 d . . . . .
H78 H 0.898109 0.542079 0.285558 0.074 Uiso 1 1 calc R U . . .
C68 C 1.1634(3) 0.29306(16) 0.23434(19) 0.0663(10) Uani 1 1 d . . . . .
C89 C 1.1625(3) 0.67460(16) 0.2208(2) 0.0626(9) Uani 1 1 d . . . . .
H89 H 1.158415 0.670647 0.175347 0.075 Uiso 1 1 calc R U . . .
C19 C 0.9260(3) -0.19081(16) 0.30518(18) 0.0575(8) Uani 1 1 d . . . . .
H19A H 0.956714 -0.159689 0.280802 0.069 Uiso 1 1 calc R U . . .
H19B H 0.938784 -0.235686 0.281639 0.069 Uiso 1 1 calc R U . . .
C100 C 1.4308(3) 0.55268(17) 0.10952(19) 0.0650(10) Uani 1 1 d . . . . .
H100 H 1.412459 0.524469 0.069620 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3565(3) -0.06914(18) 0.32277(19) 0.0613(9) Uani 1 1 d . . . . .
H10A H 0.369153 -0.026459 0.310680 0.074 Uiso 1 1 calc R U . . .
H10B H 0.327832 -0.061420 0.366667 0.074 Uiso 1 1 calc R U . . .
C86 C 1.1723(3) 0.68930(15) 0.3533(2) 0.0603(9) Uani 1 1 d . . . . .
H86 H 1.175917 0.695488 0.398938 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8263(3) -0.0395(2) 0.5131(2) 0.0713(11) Uani 1 1 d . . . . .
H8A H 0.867483 -0.057626 0.475159 0.086 Uiso 1 1 calc R U . . .
H8B H 0.792472 -0.076182 0.528592 0.086 Uiso 1 1 calc R U . . .
C75 C 1.0476(3) 0.49311(16) 0.41586(18) 0.0621(9) Uani 1 1 d . . . . .
H75 H 1.085429 0.481154 0.449497 0.074 Uiso 1 1 calc R U . . .
C52 C 0.9602(3) 0.1818(2) 0.4550(2) 0.0665(10) Uani 1 1 d . . . . .
H52A H 0.960718 0.135475 0.458587 0.080 Uiso 1 1 calc R U . . .
H52B H 0.929667 0.207232 0.494447 0.080 Uiso 1 1 calc R U . . .
C106 C 1.5616(3) 0.47311(16) 0.1230(2) 0.0678(10) Uani 1 1 d . . . . .
H10C H 1.561182 0.461933 0.075224 0.081 Uiso 1 1 calc R U . . .
H10D H 1.633025 0.478571 0.138084 0.081 Uiso 1 1 calc R U . . .
C97 C 1.4808(3) 0.63480(16) 0.2258(2) 0.0633(10) Uani 1 1 d . . . . .
H97 H 1.498115 0.662627 0.266077 0.076 Uiso 1 1 calc R U . . .
C84 C 0.9905(3) 0.64815(17) 0.3588(2) 0.0628(9) Uani 1 1 d . . . . .
H84A H 0.992982 0.675876 0.402787 0.075 Uiso 1 1 calc R U . . .
H84B H 0.927312 0.656948 0.337381 0.075 Uiso 1 1 calc R U . . .
C95 C 1.3436(3) 0.71161(17) 0.21498(19) 0.0625(9) Uani 1 1 d . . . . .
H95A H 1.388459 0.744883 0.242879 0.075 Uiso 1 1 calc R U . . .
H95B H 1.320903 0.730063 0.178231 0.075 Uiso 1 1 calc R U . . .
C64 C 1.2674(3) 0.31830(17) 0.3294(2) 0.0693(10) Uani 1 1 d . . . . .
H64 H 1.331231 0.318026 0.350163 0.083 Uiso 1 1 calc R U . . .
C43 C 0.6109(3) 0.21215(19) 0.1423(2) 0.0682(10) Uani 1 1 d . . . . .
H43A H 0.654877 0.213224 0.104753 0.082 Uiso 1 1 calc R U . . .
H43B H 0.570782 0.251877 0.150053 0.082 Uiso 1 1 calc R U . . .
C113 C 1.3407(3) 0.34835(18) 0.0113(2) 0.0694(10) Uani 1 1 d . . . . .
H11D H 1.272452 0.354939 0.030210 0.083 Uiso 1 1 calc R U . . .
H11E H 1.356786 0.301989 0.007352 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4761(3) -0.2131(2) 0.0960(2) 0.0694(10) Uani 1 1 d . . . . .
H21A H 0.441771 -0.175451 0.121899 0.083 Uiso 1 1 calc R U . . .
H21B H 0.465322 -0.250848 0.116915 0.083 Uiso 1 1 calc R U . . .
C108 C 1.5317(3) 0.4082(2) 0.2091(2) 0.0731(11) Uani 1 1 d . . . . .
H108 H 1.583728 0.434474 0.234132 0.088 Uiso 1 1 calc R U . . .
C73 C 1.0022(3) 0.37386(16) 0.37434(18) 0.0610(9) Uani 1 1 d . . . . .
H73A H 1.009979 0.370693 0.420037 0.073 Uiso 1 1 calc R U . . .
H73B H 0.939002 0.349362 0.357100 0.073 Uiso 1 1 calc R U . . .
C82 C 1.1643(3) 0.59039(19) 0.4997(2) 0.0740(11) Uani 1 1 d . . . . .
H82A H 1.218395 0.563434 0.477168 0.089 Uiso 1 1 calc R U . . .
H82B H 1.127351 0.565173 0.527588 0.089 Uiso 1 1 calc R U . . .
C20 C 0.9712(3) -0.1791(2) 0.3714(2) 0.0707(11) Uani 1 1 d . . . . .
H20A H 1.043951 -0.186727 0.368490 0.106 Uiso 1 1 calc R U . . .
H20B H 0.938419 -0.209036 0.395631 0.106 Uiso 1 1 calc R U . . .
H20C H 0.960867 -0.134003 0.393532 0.106 Uiso 1 1 calc R U . . .
C80 C 0.8363(3) 0.4289(2) 0.2261(2) 0.0739(11) Uani 1 1 d . . . . .
H80A H 0.883627 0.451471 0.201132 0.089 Uiso 1 1 calc R U . . .
H80B H 0.780162 0.458055 0.241171 0.089 Uiso 1 1 calc R U . . .
C69 C 1.0614(4) 0.2687(2) 0.1375(2) 0.0755(12) Uani 1 1 d . . . . .
H69A H 1.041209 0.314238 0.140714 0.091 Uiso 1 1 calc R U . . .
H69B H 1.008930 0.245473 0.158414 0.091 Uiso 1 1 calc R U . . .
C93 C 1.3585(3) 0.7269(2) 0.4172(2) 0.0749(11) Uani 1 1 d . . . . .
H93A H 1.339285 0.683597 0.426147 0.090 Uiso 1 1 calc R U . . .
H93B H 1.311989 0.759099 0.441078 0.090 Uiso 1 1 calc R U . . .
C102 C 1.2751(4) 0.5921(3) 0.0340(2) 0.0908(14) Uani 1 1 d . . . . .
H10E H 1.257130 0.546514 0.036591 0.109 Uiso 1 1 calc R U . . .
H10F H 1.334801 0.591923 0.005900 0.109 Uiso 1 1 calc R U . . .
C57 C 0.6460(3) -0.0108(3) 0.1843(3) 0.0856(13) Uani 1 1 d . . . . .
H57A H 0.654161 0.003795 0.143070 0.103 Uiso 1 1 calc R U . . .
H57B H 0.634968 -0.058816 0.173415 0.103 Uiso 1 1 calc R U . . .
C31 C 1.1461(3) -0.1888(2) 0.1284(3) 0.0807(12) Uani 1 1 d . . . . .
H31A H 1.124994 -0.226913 0.095192 0.121 Uiso 1 1 calc R U . . .
H31B H 1.127616 -0.196496 0.171010 0.121 Uiso 1 1 calc R U . . .
H31C H 1.219615 -0.181253 0.126801 0.121 Uiso 1 1 calc R U . . .
C62 C 1.3493(4) 0.26696(18) 0.2249(2) 0.0751(12) Uani 1 1 d . . . . .
H62A H 1.326371 0.231202 0.188839 0.090 Uiso 1 1 calc R U . . .
H62B H 1.395987 0.248764 0.252631 0.090 Uiso 1 1 calc R U . . .
C55 C 0.3185(3) 0.1571(2) 0.3743(3) 0.0835(13) Uani 1 1 d . . . . .
H55A H 0.272138 0.179732 0.351049 0.125 Uiso 1 1 calc R U . . .
H55B H 0.309410 0.171894 0.420852 0.125 Uiso 1 1 calc R U . . .
H55C H 0.303935 0.109979 0.362064 0.125 Uiso 1 1 calc R U . . .
C83 C 1.2094(4) 0.6540(2) 0.5399(2) 0.0836(13) Uani 1 1 d . . . . .
H83A H 1.255317 0.674705 0.513216 0.125 Uiso 1 1 calc R U . . .
H83B H 1.247099 0.644914 0.576699 0.125 Uiso 1 1 calc R U . . .
H83C H 1.154783 0.683402 0.555557 0.125 Uiso 1 1 calc R U . . .
C81 C 0.7951(4) 0.3655(2) 0.1844(2) 0.0839(13) Uani 1 1 d . . . . .
H81A H 0.758659 0.374759 0.147116 0.126 Uiso 1 1 calc R U . . .
H81B H 0.748628 0.343496 0.209615 0.126 Uiso 1 1 calc R U . . .
H81C H 0.851307 0.337263 0.169328 0.126 Uiso 1 1 calc R U . . .
C104 C 1.6478(4) 0.5982(2) 0.2982(3) 0.0874(14) Uani 1 1 d . . . . .
H10G H 1.686509 0.571458 0.322499 0.105 Uiso 1 1 calc R U . . .
H10H H 1.590382 0.616158 0.325171 0.105 Uiso 1 1 calc R U . . .
C94 C 1.4657(3) 0.7457(2) 0.4392(2) 0.0780(12) Uani 1 1 d . . . . .
H94A H 1.511102 0.712899 0.416574 0.117 Uiso 1 1 calc R U . . .
H94B H 1.471271 0.748183 0.485814 0.117 Uiso 1 1 calc R U . . .
H94C H 1.484604 0.788301 0.429735 0.117 Uiso 1 1 calc R U . . .
C22 C 0.4335(3) -0.2291(3) 0.0290(2) 0.0852(13) Uani 1 1 d . . . . .
H22A H 0.468630 -0.266008 0.003584 0.128 Uiso 1 1 calc R U . . .
H22B H 0.442699 -0.191151 0.009175 0.128 Uiso 1 1 calc R U . . .
H22C H 0.361017 -0.240745 0.030373 0.128 Uiso 1 1 calc R U . . .
C60 C 0.8494(4) 0.0130(3) 0.3210(3) 0.0967(15) Uani 1 1 d . . . . .
H60A H 0.862235 0.060757 0.333789 0.116 Uiso 1 1 calc R U . . .
H60B H 0.840802 -0.003366 0.361328 0.116 Uiso 1 1 calc R U . . .
C53 C 1.0666(3) 0.2075(3) 0.4471(3) 0.0899(14) Uani 1 1 d . . . . .
H53A H 1.097968 0.179670 0.410026 0.135 Uiso 1 1 calc R U . . .
H53B H 1.106505 0.207475 0.486209 0.135 Uiso 1 1 calc R U . . .
H53C H 1.064558 0.252152 0.440058 0.135 Uiso 1 1 calc R U . . .
C91 C 0.9796(4) 0.6217(3) 0.1559(3) 0.0959(15) Uani 1 1 d . . . . .
H91A H 0.992254 0.663218 0.141569 0.115 Uiso 1 1 calc R U . . .
H91B H 1.032094 0.591265 0.136753 0.115 Uiso 1 1 calc R U . . .
C44 C 0.5411(4) 0.1535(2) 0.1273(2) 0.0818(12) Uani 1 1 d . . . . .
H44A H 0.496819 0.156390 0.090901 0.123 Uiso 1 1 calc R U . . .
H44B H 0.499829 0.151167 0.165120 0.123 Uiso 1 1 calc R U . . .
H44C H 0.580765 0.114245 0.116019 0.123 Uiso 1 1 calc R U . . .
C114 C 1.3433(4) 0.3663(2) -0.0538(2) 0.0925(14) Uani 1 1 d . . . . .
H11F H 1.296290 0.337051 -0.083372 0.139 Uiso 1 1 calc R U . . .
H11G H 1.412142 0.361959 -0.070896 0.139 Uiso 1 1 calc R U . . .
H11H H 1.323209 0.411426 -0.049654 0.139 Uiso 1 1 calc R U . . .
C61 C 1.0097(4) -0.0352(2) 0.2670(3) 0.0900(14) Uani 1 1 d . . . . .
C9 C 0.8934(4) 0.0008(3) 0.5660(3) 0.0971(17) Uani 1 1 d . . . . .
H9A H 0.928104 0.036226 0.549846 0.146 Uiso 1 1 calc R U . . .
H9B H 0.943745 -0.026978 0.579420 0.146 Uiso 1 1 calc R U . . .
H9C H 0.851770 0.019327 0.603018 0.146 Uiso 1 1 calc R U . . .
C11 C 0.2842(3) -0.1112(2) 0.2755(3) 0.0927(16) Uani 1 1 d . . . . .
H11A H 0.313978 -0.119210 0.232397 0.139 Uiso 1 1 calc R U . . .
H11B H 0.220425 -0.088976 0.274615 0.139 Uiso 1 1 calc R U . . .
H11C H 0.271020 -0.152857 0.288516 0.139 Uiso 1 1 calc R U . . .
C42 C 1.2119(3) 0.0790(3) 0.2011(3) 0.1041(18) Uani 1 1 d . . . . .
H42A H 1.236171 0.095966 0.163960 0.156 Uiso 1 1 calc R U . . .
H42B H 1.197978 0.031825 0.187994 0.156 Uiso 1 1 calc R U . . .
H42C H 1.263927 0.087696 0.235290 0.156 Uiso 1 1 calc R U . . .
C70 C 1.0722(4) 0.2355(3) 0.0684(2) 0.1045(18) Uani 1 1 d . . . . .
H70A H 1.007627 0.235871 0.045545 0.157 Uiso 1 1 calc R U . . .
H70B H 1.091077 0.190372 0.065925 0.157 Uiso 1 1 calc R U . . .
H70C H 1.124917 0.258648 0.048499 0.157 Uiso 1 1 calc R U . . .
C115 C 1.5709(5) 0.3949(4) 0.3379(3) 0.125(2) Uani 1 1 d . . . . .
H11I H 1.640950 0.386803 0.322731 0.150 Uiso 1 1 calc R U . . .
H11J H 1.556087 0.440579 0.336730 0.150 Uiso 1 1 calc R U . . .
C32 C 0.6550(5) -0.0118(3) -0.0276(3) 0.117(2) Uani 1 1 d . . . . .
H32A H 0.598757 -0.029662 -0.004886 0.141 Uiso 1 1 calc R U . . .
H32B H 0.681166 -0.047834 -0.060500 0.141 Uiso 1 1 calc R U . . .
C59 C 0.7501(5) 0.0015(3) 0.2853(3) 0.127(2) Uani 1 1 d . . . . .
H59A H 0.722442 -0.042069 0.288971 0.152 Uiso 1 1 calc R U . . .
H59B H 0.702959 0.033935 0.308002 0.152 Uiso 1 1 calc R U . . .
C71 C 1.2818(5) 0.3739(4) 0.4647(3) 0.118(2) Uani 1 1 d . . . . .
H71A H 1.332315 0.400909 0.446394 0.141 Uiso 1 1 calc R U . . .
H71B H 1.308165 0.329735 0.460795 0.141 Uiso 1 1 calc R U . . .
C56 C 0.4854(4) 0.0380(3) 0.2367(3) 0.1025(17) Uani 1 1 d . . . . .
C105 C 1.7142(4) 0.6524(2) 0.2859(4) 0.115(2) Uani 1 1 d . . . . .
H10I H 1.771127 0.634780 0.259199 0.173 Uiso 1 1 calc R U . . .
H10J H 1.740099 0.678504 0.327063 0.173 Uiso 1 1 calc R U . . .
H10K H 1.675418 0.679967 0.263416 0.173 Uiso 1 1 calc R U . . .
C58 C 0.7478(5) 0.0042(4) 0.2218(3) 0.132(3) Uani 1 1 d . . . . .
H58A H 0.797439 -0.026607 0.199381 0.158 Uiso 1 1 calc R U . . .
H58B H 0.772148 0.048553 0.218274 0.158 Uiso 1 1 calc R U . . .
C103 C 1.1891(5) 0.6206(4) 0.0064(3) 0.115(2) Uani 1 1 d . . . . .
H10L H 1.166535 0.591392 -0.033992 0.173 Uiso 1 1 calc R U . . .
H10M H 1.210545 0.663124 -0.002291 0.173 Uiso 1 1 calc R U . . .
H10N H 1.133138 0.626037 0.037010 0.173 Uiso 1 1 calc R U . . .
C33 C 0.6173(5) 0.0397(3) -0.0593(3) 0.129(3) Uani 1 1 d . . . . .
H33A H 0.670320 0.052749 -0.086778 0.194 Uiso 1 1 calc R U . . .
H33B H 0.599362 0.077592 -0.026302 0.194 Uiso 1 1 calc R U . . .
H33C H 0.557245 0.022712 -0.085728 0.194 Uiso 1 1 calc R U . . .
C72 C 1.2637(6) 0.4047(5) 0.5359(3) 0.162(4) Uani 1 1 d . . . . .
H72A H 1.223653 0.443531 0.538701 0.243 Uiso 1 1 calc R U . . .
H72B H 1.328985 0.417057 0.558049 0.243 Uiso 1 1 calc R U . . .
H72C H 1.226876 0.373062 0.556282 0.243 Uiso 1 1 calc R U . . .
C92 C 0.8850(6) 0.5955(6) 0.1337(4) 0.175(4) Uani 1 1 d . . . . .
H92A H 0.889162 0.574078 0.088084 0.262 Uiso 1 1 calc R U . . .
H92B H 0.836574 0.630358 0.138534 0.262 Uiso 1 1 calc R U . . .
H92C H 0.862306 0.563385 0.158782 0.262 Uiso 1 1 calc R U . . .
C116 C 1.5613(7) 0.3847(6) 0.4034(4) 0.177(4) Uani 1 1 d . . . . .
H11K H 1.580172 0.340232 0.404700 0.266 Uiso 1 1 calc R U . . .
H11L H 1.491002 0.390755 0.417344 0.266 Uiso 1 1 calc R U . . .
H11M H 1.606202 0.416103 0.432302 0.266 Uiso 1 1 calc R U . . .
N4 N 1.1162(6) 0.4532(3) 0.1226(5) 0.175(3) Uani 1 1 d D . . . .
C117 C 1.4307(10) 0.5595(7) 0.4080(7) 0.208(5) Uani 1 1 d D . . . .
N3 N 1.3764(6) 0.5339(4) 0.3701(5) 0.169(3) Uani 1 1 d D . . . .
C121 C 1.1946(10) 0.4818(8) 0.1643(7) 0.268(8) Uani 1 1 d D . . . .
H12C H 1.197171 0.528871 0.163566 0.322 Uiso 1 1 calc R U . . .
H12D H 1.258199 0.464077 0.144582 0.322 Uiso 1 1 calc R U . . .
C118 C 1.3004(13) 0.4974(9) 0.3318(8) 0.319(11) Uani 1 1 d D . . . .
H11N H 1.236478 0.502985 0.356251 0.383 Uiso 1 1 calc R U . . .
H11O H 1.316751 0.450881 0.325612 0.383 Uiso 1 1 calc R U . . .
C122 C 1.0664(11) 0.4295(7) 0.0796(8) 0.242(6) Uani 1 1 d D . . . .
C119 C 1.2822(8) 0.5108(4) 0.2714(6) 0.196(4) Uani 1 1 d D . . . .
H11P H 1.345578 0.502624 0.246699 0.236 Uiso 1 1 calc R U . . .
H11Q H 1.271641 0.558193 0.278039 0.236 Uiso 1 1 calc R U . . .
C120 C 1.1994(8) 0.4777(4) 0.2292(6) 0.199(4) Uani 1 1 d D . . . .
H12E H 1.200246 0.430801 0.230389 0.239 Uiso 1 1 calc R U . . .
H12F H 1.135192 0.494068 0.249074 0.239 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'
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
0 -5 -1 0.0940
0 5 1 0.0909
5 -2 1 0.1807
-5 4 -1 0.1394
-5 1 -1 0.1445
-4 -5 -2 0.1303
0 0 1 0.0375
0 0 -1 0.0375
5 5 2 0.1241
2 1 -5 0.0733
4 -5 -4 0.1384
0 5 -4 0.0921
-1 5 -3 0.1001
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
C51 O10 C52 118.3(3) . . ?
C18 O4 C19 118.0(3) . . ?
C48 O9 C54 118.0(3) . . ?
C7 O2 C8 118.9(3) . . ?
C4 O1 C10 117.5(2) . . ?
C29 O6 C30 117.8(3) . . ?
C40 O8 C41 119.0(3) . . ?
C15 O3 C21 117.2(3) . . ?
C37 O7 C43 119.2(3) . . ?
C112 O19 C113 118.4(3) . . ?
C87 O16 C93 117.4(3) . . ?
C32 O5 C26 120.0(3) . . ?
C68 O11 C69 116.4(3) . . ?
C79 O13 C80 118.9(3) . . ?
C76 O14 C82 118.5(3) . . ?
C101 O17 C102 118.9(3) . . ?
C90 O15 C91 120.0(3) . . ?
C65 O12 C71 120.6(4) . . ?
C98 O18 C104 121.0(3) . . ?
C51 C46 C47 118.5(3) . . ?
C51 C46 C45 121.5(3) . . ?
C47 C46 C45 120.0(3) . . ?
C109 O20 C115 118.7(4) . . ?
C4 C5 C12 120.8(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C12 120.3(3) . . ?
C48 C49 C1 120.9(3) . . ?
C50 C49 C48 118.8(3) . . ?
C50 C49 C1 120.2(3) . . ?
C61 N2 C60 179.4(5) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
O9 C48 C49 115.9(3) . . ?
O9 C48 C47 123.9(3) . . ?
C47 C48 C49 120.2(3) . . ?
C40 C35 C34 121.1(3) . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 C34 120.4(3) . . ?
C18 C13 C12 121.1(3) . . ?
C14 C13 C18 117.9(3) . . ?
C14 C13 C12 121.0(3) . . ?
O2 C7 C2 116.8(3) . . ?
O2 C7 C6 123.1(3) . . ?
C2 C7 C6 120.1(3) . . ?
O3 C15 C16 116.2(3) . . ?
O3 C15 C14 124.5(3) . . ?
C14 C15 C16 119.3(3) . . ?
C15 C16 C23 121.6(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C23 120.4(3) . . ?
C37 C38 C45 120.8(3) . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 C45 120.4(3) . . ?
O1 C4 C5 116.6(3) . . ?
O1 C4 C3 124.1(3) . . ?
C5 C4 C3 119.3(3) . . ?
C29 C24 C23 120.7(3) . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 C23 120.6(3) . . ?
O8 C40 C35 116.1(3) . . ?
O8 C40 C39 123.6(3) . . ?
C35 C40 C39 120.3(3) . . ?
O6 C29 C24 116.3(3) . . ?
O6 C29 C28 124.0(3) . . ?
C24 C29 C28 119.7(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.7(3) . . ?
C27 C28 H28 119.2 . . ?
O7 C37 C38 115.7(3) . . ?
O7 C37 C36 124.3(3) . . ?
C36 C37 C38 120.0(3) . . ?
C28 C27 C26 118.0(3) . . ?
C28 C27 C34 120.4(3) . . ?
C26 C27 C34 121.6(3) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
O10 C51 C50 122.2(3) . . ?
C46 C51 O10 116.4(3) . . ?
C46 C51 C50 121.3(3) . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C56 N1 C57 179.0(6) . . ?
O4 C18 C13 116.2(3) . . ?
O4 C18 C17 123.7(3) . . ?
C17 C18 C13 120.2(3) . . ?
C5 C12 C13 113.7(2) . . ?
C5 C12 H12A 108.8 . . ?
C5 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
O5 C26 C27 116.9(3) . . ?
O5 C26 C25 123.1(3) . . ?
C25 C26 C27 119.9(3) . . ?
C13 C14 C15 122.8(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C112 C107 C106 120.8(4) . . ?
C108 C107 C112 117.8(4) . . ?
C108 C107 C106 121.4(4) . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C49 C1 H1A 109.8 . . ?
C49 C1 H1B 109.8 . . ?
C2 C1 C49 109.3(2) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C87 C88 C95 121.4(3) . . ?
C89 C88 C87 119.4(3) . . ?
C89 C88 C95 119.1(4) . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C38 C45 C46 113.8(2) . . ?
C38 C45 H45A 108.8 . . ?
C38 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
O19 C112 C107 116.2(3) . . ?
O19 C112 C111 123.0(3) . . ?
C107 C112 C111 120.7(4) . . ?
C90 C85 C86 119.1(3) . . ?
C90 C85 C84 120.8(4) . . ?
C86 C85 C84 120.0(4) . . ?
C68 C63 C62 120.6(4) . . ?
C64 C63 C68 118.7(4) . . ?
C64 C63 C62 120.7(4) . . ?
C79 C74 C75 119.3(3) . . ?
C79 C74 C73 121.7(3) . . ?
C75 C74 C73 119.0(4) . . ?
C76 C77 C84 119.8(3) . . ?
C78 C77 C76 118.8(3) . . ?
C78 C77 C84 121.4(4) . . ?
O13 C79 C78 123.2(4) . . ?
C74 C79 O13 116.6(3) . . ?
C74 C79 C78 120.3(3) . . ?
C16 C23 H23A 109.2 . . ?
C16 C23 H23B 109.2 . . ?
C24 C23 C16 111.9(2) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C27 C34 C35 111.5(3) . . ?
C27 C34 H34A 109.3 . . ?
C27 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
O18 C98 C99 116.3(3) . . ?
O18 C98 C97 124.7(4) . . ?
C97 C98 C99 119.0(4) . . ?
C67 C66 C73 119.6(4) . . ?
C65 C66 C67 120.0(4) . . ?
C65 C66 C73 120.4(3) . . ?
C98 C99 C106 120.8(4) . . ?
C100 C99 C98 119.4(3) . . ?
C100 C99 C106 119.7(3) . . ?
O16 C87 C88 116.9(3) . . ?
O16 C87 C86 123.1(4) . . ?
C86 C87 C88 120.0(4) . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.3(4) . . ?
C68 C67 H67 119.9 . . ?
O15 C90 C85 117.7(3) . . ?
O15 C90 C89 123.1(4) . . ?
C85 C90 C89 119.3(4) . . ?
O14 C76 C75 122.3(4) . . ?
C77 C76 O14 116.5(3) . . ?
C77 C76 C75 121.2(3) . . ?
C101 C96 C95 120.7(4) . . ?
C97 C96 C101 119.0(3) . . ?
C97 C96 C95 120.2(3) . . ?
O20 C109 C110 118.0(4) . . ?
O20 C109 C108 123.2(4) . . ?
C110 C109 C108 118.8(4) . . ?
O17 C101 C96 116.6(3) . . ?
O17 C101 C100 123.7(4) . . ?
C96 C101 C100 119.6(4) . . ?
C109 C110 C62 119.8(4) . . ?
C111 C110 C109 120.3(4) . . ?
C111 C110 C62 119.9(4) . . ?
O8 C41 H41A 110.4 . . ?
O8 C41 H41B 110.4 . . ?
O8 C41 C42 106.7(4) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
O9 C54 H54A 110.5 . . ?
O9 C54 H54B 110.5 . . ?
O9 C54 C55 106.1(3) . . ?
H54A C54 H54B 108.7 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
O12 C65 C64 123.4(4) . . ?
C66 C65 O12 117.0(4) . . ?
C66 C65 C64 119.6(4) . . ?
O6 C30 H30A 110.4 . . ?
O6 C30 H30B 110.4 . . ?
O6 C30 C31 106.7(3) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C112 C111 H111 119.9 . . ?
C110 C111 C112 120.1(4) . . ?
C110 C111 H111 119.9 . . ?
C77 C78 C79 120.6(4) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
O11 C68 C63 116.3(3) . . ?
O11 C68 C67 123.5(4) . . ?
C63 C68 C67 120.1(4) . . ?
C88 C89 C90 120.9(4) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
O4 C19 H19A 110.2 . . ?
O4 C19 H19B 110.2 . . ?
O4 C19 C20 107.7(3) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C99 C100 C101 121.1(4) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
O1 C10 H10A 110.2 . . ?
O1 C10 H10B 110.2 . . ?
O1 C10 C11 107.4(3) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.2(4) . . ?
C87 C86 H86 119.4 . . ?
O2 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
O2 C8 C9 108.1(3) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.1 . . ?
O10 C52 H52A 110.3 . . ?
O10 C52 H52B 110.3 . . ?
O10 C52 C53 107.1(3) . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 H52A 110.3 . . ?
C53 C52 H52B 110.3 . . ?
C107 C106 C99 110.8(3) . . ?
C107 C106 H10C 109.5 . . ?
C107 C106 H10D 109.5 . . ?
C99 C106 H10C 109.5 . . ?
C99 C106 H10D 109.5 . . ?
H10C C106 H10D 108.1 . . ?
C98 C97 H97 119.1 . . ?
C96 C97 C98 121.9(4) . . ?
C96 C97 H97 119.1 . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
C77 C84 C85 111.2(3) . . ?
C77 C84 H84A 109.4 . . ?
C77 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C88 C95 C96 112.3(3) . . ?
C88 C95 H95A 109.1 . . ?
C88 C95 H95B 109.1 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
H95A C95 H95B 107.9 . . ?
C63 C64 C65 121.3(4) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
O7 C43 H43A 109.3 . . ?
O7 C43 H43B 109.3 . . ?
O7 C43 C44 111.5(4) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
O19 C113 H11D 110.3 . . ?
O19 C113 H11E 110.3 . . ?
O19 C113 C114 107.3(3) . . ?
H11D C113 H11E 108.5 . . ?
C114 C113 H11D 110.3 . . ?
C114 C113 H11E 110.3 . . ?
O3 C21 H21A 110.0 . . ?
O3 C21 H21B 110.0 . . ?
O3 C21 C22 108.5(3) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C107 C108 C109 122.2(4) . . ?
C107 C108 H108 118.9 . . ?
C109 C108 H108 118.9 . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C66 C73 C74 111.0(3) . . ?
C66 C73 H73A 109.4 . . ?
C66 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
O14 C82 H82A 110.4 . . ?
O14 C82 H82B 110.4 . . ?
O14 C82 C83 106.5(4) . . ?
H82A C82 H82B 108.6 . . ?
C83 C82 H82A 110.4 . . ?
C83 C82 H82B 110.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O13 C80 H80A 110.2 . . ?
O13 C80 H80B 110.2 . . ?
O13 C80 C81 107.8(4) . . ?
H80A C80 H80B 108.5 . . ?
C81 C80 H80A 110.2 . . ?
C81 C80 H80B 110.2 . . ?
O11 C69 H69A 110.3 . . ?
O11 C69 H69B 110.3 . . ?
O11 C69 C70 107.1(4) . . ?
H69A C69 H69B 108.6 . . ?
C70 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
O16 C93 H93A 109.8 . . ?
O16 C93 H93B 109.8 . . ?
O16 C93 C94 109.4(3) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.8 . . ?
C94 C93 H93B 109.8 . . ?
O17 C102 H10E 109.7 . . ?
O17 C102 H10F 109.7 . . ?
O17 C102 C103 109.8(4) . . ?
H10E C102 H10F 108.2 . . ?
C103 C102 H10E 109.7 . . ?
C103 C102 H10F 109.7 . . ?
N1 C57 H57A 107.5 . . ?
N1 C57 H57B 107.5 . . ?
N1 C57 C58 119.5(4) . . ?
H57A C57 H57B 107.0 . . ?
C58 C57 H57A 107.5 . . ?
C58 C57 H57B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C63 C62 C110 111.4(3) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C110 C62 H62A 109.4 . . ?
C110 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O18 C104 H10G 109.2 . . ?
O18 C104 H10H 109.2 . . ?
O18 C104 C105 111.9(5) . . ?
H10G C104 H10H 107.9 . . ?
C105 C104 H10G 109.2 . . ?
C105 C104 H10H 109.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C60 H60A 107.4 . . ?
N2 C60 H60B 107.4 . . ?
N2 C60 C59 119.8(5) . . ?
H60A C60 H60B 106.9 . . ?
C59 C60 H60A 107.4 . . ?
C59 C60 H60B 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O15 C91 H91A 109.2 . . ?
O15 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C92 C91 O15 112.1(5) . . ?
C92 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C113 C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11F C114 H11G 109.5 . . ?
H11F C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O20 C115 H11I 109.9 . . ?
O20 C115 H11J 109.9 . . ?
H11I C115 H11J 108.3 . . ?
C116 C115 O20 108.9(6) . . ?
C116 C115 H11I 109.9 . . ?
C116 C115 H11J 109.9 . . ?
O5 C32 H32A 109.8 . . ?
O5 C32 H32B 109.8 . . ?
O5 C32 C33 109.4(5) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C60 C59 H59A 107.6 . . ?
C60 C59 H59B 107.6 . . ?
H59A C59 H59B 107.0 . . ?
C58 C59 C60 118.9(6) . . ?
C58 C59 H59A 107.6 . . ?
C58 C59 H59B 107.6 . . ?
O12 C71 H71A 110.1 . . ?
O12 C71 H71B 110.1 . . ?
O12 C71 C72 108.2(5) . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
C104 C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10I C105 H10J 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C57 C58 H58A 107.6 . . ?
C57 C58 H58B 107.6 . . ?
C59 C58 C57 118.7(6) . . ?
C59 C58 H58A 107.6 . . ?
C59 C58 H58B 107.6 . . ?
H58A C58 H58B 107.1 . . ?
C102 C103 H10L 109.5 . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
H10L C103 H10M 109.5 . . ?
H10L C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11K C116 H11L 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C122 N4 C121 166.5(14) . . ?
C117 N3 C118 169.6(14) . . ?
N4 C121 H12C 106.5 . . ?
N4 C121 H12D 106.5 . . ?
N4 C121 C120 123.4(11) . . ?
H12C C121 H12D 106.5 . . ?
C120 C121 H12C 106.5 . . ?
C120 C121 H12D 106.5 . . ?
N3 C118 H11N 107.8 . . ?
N3 C118 H11O 107.8 . . ?
N3 C118 C119 118.1(11) . . ?
H11N C118 H11O 107.1 . . ?
C119 C118 H11N 107.8 . . ?
C119 C118 H11O 107.8 . . ?
C118 C119 H11P 106.8 . . ?
C118 C119 H11Q 106.8 . . ?
C118 C119 C120 122.0(11) . . ?
H11P C119 H11Q 106.7 . . ?
C120 C119 H11P 106.8 . . ?
C120 C119 H11Q 106.8 . . ?
C121 C120 C119 120.9(11) . . ?
C121 C120 H12E 107.1 . . ?
C121 C120 H12F 107.1 . . ?
C119 C120 H12E 107.1 . . ?
C119 C120 H12F 107.1 . . ?
H12E C120 H12F 106.8 . . ?
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
O10 C51 1.394(4) . ?
O10 C52 1.408(5) . ?
O4 C18 1.375(4) . ?
O4 C19 1.427(4) . ?
O9 C48 1.375(4) . ?
O9 C54 1.424(5) . ?
O2 C7 1.381(4) . ?
O2 C8 1.392(5) . ?
O1 C4 1.364(4) . ?
O1 C10 1.430(4) . ?
O6 C29 1.378(4) . ?
O6 C30 1.422(4) . ?
O8 C40 1.375(4) . ?
O8 C41 1.427(5) . ?
O3 C15 1.378(4) . ?
O3 C21 1.416(4) . ?
O7 C37 1.377(4) . ?
O7 C43 1.435(5) . ?
O19 C112 1.381(5) . ?
O19 C113 1.431(4) . ?
O16 C87 1.386(5) . ?
O16 C93 1.433(5) . ?
O5 C26 1.379(4) . ?
O5 C32 1.373(6) . ?
O11 C68 1.387(5) . ?
O11 C69 1.440(6) . ?
O13 C79 1.388(4) . ?
O13 C80 1.415(5) . ?
O14 C76 1.387(4) . ?
O14 C82 1.418(5) . ?
O17 C101 1.386(5) . ?
O17 C102 1.404(5) . ?
O15 C90 1.351(5) . ?
O15 C91 1.433(6) . ?
O12 C65 1.384(5) . ?
O12 C71 1.389(7) . ?
O18 C98 1.367(5) . ?
O18 C104 1.419(5) . ?
C46 C51 1.377(5) . ?
C46 C47 1.390(5) . ?
C46 C45 1.531(4) . ?
O20 C109 1.360(5) . ?
O20 C115 1.477(7) . ?
C5 C4 1.396(5) . ?
C5 C12 1.522(4) . ?
C5 C6 1.385(5) . ?
C49 C48 1.398(5) . ?
C49 C1 1.526(4) . ?
C49 C50 1.384(5) . ?
N2 C60 1.404(6) . ?
N2 C61 1.148(6) . ?
C2 C7 1.393(5) . ?
C2 C3 1.380(5) . ?
C2 C1 1.518(4) . ?
C48 C47 1.397(4) . ?
C35 C40 1.394(5) . ?
C35 C36 1.390(5) . ?
C35 C34 1.518(4) . ?
C13 C18 1.404(5) . ?
C13 C12 1.529(4) . ?
C13 C14 1.377(5) . ?
C7 C6 1.405(4) . ?
C15 C16 1.408(5) . ?
C15 C14 1.389(5) . ?
C16 C17 1.395(5) . ?
C16 C23 1.517(5) . ?
C38 C37 1.396(5) . ?
C38 C39 1.387(5) . ?
C38 C45 1.513(4) . ?
C4 C3 1.405(4) . ?
C24 C29 1.397(5) . ?
C24 C25 1.372(5) . ?
C24 C23 1.513(5) . ?
C40 C39 1.399(4) . ?
C29 C28 1.397(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.386(5) . ?
C37 C36 1.395(4) . ?
C27 C26 1.401(5) . ?
C27 C34 1.505(4) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C51 C50 1.398(4) . ?
C39 H39 0.9500 . ?
N1 C57 1.408(6) . ?
N1 C56 1.139(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C47 H47 0.9500 . ?
C26 C25 1.393(5) . ?
C14 H14 0.9500 . ?
C107 C112 1.397(5) . ?
C107 C106 1.508(5) . ?
C107 C108 1.382(6) . ?
C6 H6 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C50 H50 0.9500 . ?
C88 C87 1.389(6) . ?
C88 C89 1.382(5) . ?
C88 C95 1.514(5) . ?
C25 H25 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C112 C111 1.414(5) . ?
C85 C90 1.385(6) . ?
C85 C86 1.402(5) . ?
C85 C84 1.520(5) . ?
C63 C68 1.398(6) . ?
C63 C64 1.378(6) . ?
C63 C62 1.519(5) . ?
C74 C79 1.373(6) . ?
C74 C75 1.406(5) . ?
C74 C73 1.519(5) . ?
C77 C76 1.386(6) . ?
C77 C78 1.383(5) . ?
C77 C84 1.508(5) . ?
C79 C78 1.418(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C36 H36 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C98 C99 1.406(5) . ?
C98 C97 1.400(5) . ?
C66 C67 1.388(5) . ?
C66 C65 1.374(6) . ?
C66 C73 1.512(5) . ?
C99 C100 1.371(6) . ?
C99 C106 1.522(5) . ?
C87 C86 1.389(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.401(5) . ?
C90 C89 1.423(5) . ?
C76 C75 1.396(5) . ?
C96 C101 1.395(5) . ?
C96 C97 1.372(6) . ?
C96 C95 1.521(5) . ?
C109 C110 1.390(6) . ?
C109 C108 1.412(6) . ?
C101 C100 1.410(5) . ?
C110 C111 1.376(6) . ?
C110 C62 1.527(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.497(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.510(5) . ?
C65 C64 1.406(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.513(6) . ?
C111 H111 0.9500 . ?
C78 H78 0.9500 . ?
C89 H89 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.491(5) . ?
C100 H100 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(5) . ?
C86 H86 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(6) . ?
C75 H75 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(6) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C97 H97 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C64 H64 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.487(6) . ?
C113 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C113 C114 1.506(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.492(6) . ?
C108 H108 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.516(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.495(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.500(6) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.477(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.547(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.476(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.498(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.385(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C115 C116 1.455(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.486(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.359(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.536(9) . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
N4 C121 1.393(11) . ?
N4 C122 1.136(13) . ?
C117 N3 1.110(12) . ?
N3 C118 1.387(12) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C120 1.396(12) . ?
C118 H11N 0.9900 . ?
C118 H11O 0.9900 . ?
C118 C119 1.391(13) . ?
C119 H11P 0.9900 . ?
C119 H11Q 0.9900 . ?
C119 C120 1.467(12) . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
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
O10 C51 C50 C49 -179.4(2) . . . . ?
O9 C48 C47 C46 178.4(3) . . . . ?
O2 C7 C6 C5 -178.4(3) . . . . ?
O1 C4 C3 C2 179.8(3) . . . . ?
O6 C29 C28 C27 178.6(3) . . . . ?
O8 C40 C39 C38 178.9(3) . . . . ?
O3 C15 C16 C17 -179.8(3) . . . . ?
O3 C15 C16 C23 3.0(4) . . . . ?
O3 C15 C14 C13 -180.0(3) . . . . ?
O7 C37 C36 C35 178.9(3) . . . . ?
O19 C112 C111 C110 -178.9(3) . . . . ?
O16 C87 C86 C85 -177.4(3) . . . . ?
O5 C26 C25 C24 -179.7(3) . . . . ?
O13 C79 C78 C77 -179.6(3) . . . . ?
O14 C76 C75 C74 -179.0(3) . . . . ?
O17 C101 C100 C99 -179.9(3) . . . . ?
O15 C90 C89 C88 -177.7(3) . . . . ?
O12 C65 C64 C63 -179.2(3) . . . . ?
O18 C98 C99 C100 177.2(3) . . . . ?
O18 C98 C99 C106 0.0(5) . . . . ?
O18 C98 C97 C96 -177.3(4) . . . . ?
C46 C51 C50 C49 -0.2(4) . . . . ?
O20 C109 C110 C111 179.8(3) . . . . ?
O20 C109 C110 C62 -0.3(5) . . . . ?
O20 C109 C108 C107 -178.8(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C49 C48 C47 C46 -1.2(4) . . . . ?
N2 C60 C59 C58 -41.0(10) . . . . ?
C2 C7 C6 C5 -0.3(5) . . . . ?
C48 O9 C54 C55 -173.5(3) . . . . ?
C48 C49 C1 C2 88.4(3) . . . . ?
C48 C49 C50 C51 -1.5(4) . . . . ?
C35 C40 C39 C38 1.0(4) . . . . ?
C7 O2 C8 C9 -174.8(4) . . . . ?
C7 C2 C3 C4 -2.5(4) . . . . ?
C7 C2 C1 C49 91.7(4) . . . . ?
C15 O3 C21 C22 -167.9(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C23 C24 97.7(4) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
C16 C17 C18 O4 -179.3(3) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C38 C37 C36 C35 -0.2(5) . . . . ?
C4 O1 C10 C11 -175.5(4) . . . . ?
C4 C5 C12 C13 86.0(4) . . . . ?
C4 C5 C6 C7 -2.0(5) . . . . ?
C24 C29 C28 C27 -1.4(5) . . . . ?
C40 O8 C41 C42 -175.3(3) . . . . ?
C40 C35 C36 C37 -0.1(5) . . . . ?
C40 C35 C34 C27 87.3(4) . . . . ?
C29 O6 C30 C31 -170.2(3) . . . . ?
C29 C24 C25 C26 -2.1(5) . . . . ?
C29 C24 C23 C16 88.8(4) . . . . ?
C29 C28 C27 C26 -1.6(4) . . . . ?
C29 C28 C27 C34 175.9(3) . . . . ?
C28 C27 C26 O5 -178.4(3) . . . . ?
C28 C27 C26 C25 2.8(4) . . . . ?
C28 C27 C34 C35 -89.8(4) . . . . ?
C37 O7 C43 C44 88.2(4) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C37 C38 C45 C46 94.8(4) . . . . ?
C27 C26 C25 C24 -0.9(5) . . . . ?
C3 C2 C7 O2 -179.3(3) . . . . ?
C3 C2 C7 C6 2.5(4) . . . . ?
C3 C2 C1 C49 -85.8(3) . . . . ?
C17 C16 C23 C24 -79.5(4) . . . . ?
C51 O10 C52 C53 -172.0(3) . . . . ?
C51 C46 C47 C48 -0.5(4) . . . . ?
C51 C46 C45 C38 90.2(4) . . . . ?
C39 C38 C37 O7 -178.3(3) . . . . ?
C39 C38 C37 C36 0.9(5) . . . . ?
C39 C38 C45 C46 -87.3(4) . . . . ?
N1 C57 C58 C59 43.7(9) . . . . ?
C18 O4 C19 C20 176.0(3) . . . . ?
C18 C13 C12 C5 84.3(4) . . . . ?
C18 C13 C14 C15 0.0(4) . . . . ?
C12 C5 C4 O1 1.7(4) . . . . ?
C12 C5 C4 C3 -178.8(3) . . . . ?
C12 C5 C6 C7 178.7(3) . . . . ?
C12 C13 C18 O4 -2.4(4) . . . . ?
C12 C13 C18 C17 177.6(3) . . . . ?
C12 C13 C14 C15 -178.1(3) . . . . ?
C47 C46 C51 O10 -179.6(2) . . . . ?
C47 C46 C51 C50 1.2(4) . . . . ?
C47 C46 C45 C38 -89.9(4) . . . . ?
C26 O5 C32 C33 -164.9(5) . . . . ?
C26 C27 C34 C35 87.6(4) . . . . ?
C14 C13 C18 O4 179.6(3) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C14 C13 C12 C5 -97.7(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C23 -177.1(3) . . . . ?
C107 C112 C111 C110 0.7(5) . . . . ?
C6 C5 C4 O1 -177.6(3) . . . . ?
C6 C5 C4 C3 1.9(4) . . . . ?
C6 C5 C12 C13 -94.7(4) . . . . ?
C1 C49 C48 O9 6.2(4) . . . . ?
C1 C49 C48 C47 -174.2(2) . . . . ?
C1 C49 C50 C51 174.9(2) . . . . ?
C1 C2 C7 O2 3.1(4) . . . . ?
C1 C2 C7 C6 -175.1(3) . . . . ?
C1 C2 C3 C4 175.1(3) . . . . ?
C50 C49 C48 O9 -177.4(2) . . . . ?
C50 C49 C48 C47 2.2(4) . . . . ?
C50 C49 C1 C2 -87.9(3) . . . . ?
C88 C87 C86 C85 1.9(5) . . . . ?
C25 C24 C29 O6 -176.8(3) . . . . ?
C25 C24 C29 C28 3.3(4) . . . . ?
C25 C24 C23 C16 -88.9(4) . . . . ?
C45 C46 C51 O10 0.3(4) . . . . ?
C45 C46 C51 C50 -178.9(2) . . . . ?
C45 C46 C47 C48 179.6(3) . . . . ?
C45 C38 C37 O7 -0.4(4) . . . . ?
C45 C38 C37 C36 178.8(3) . . . . ?
C45 C38 C39 C40 -179.2(3) . . . . ?
C112 O19 C113 C114 -173.1(3) . . . . ?
C112 C107 C106 C99 93.1(4) . . . . ?
C112 C107 C108 C109 -1.6(5) . . . . ?
C85 C90 C89 C88 2.4(5) . . . . ?
C74 C79 C78 C77 -0.8(5) . . . . ?
C77 C76 C75 C74 0.7(5) . . . . ?
C79 O13 C80 C81 175.5(3) . . . . ?
C79 C74 C75 C76 -1.3(5) . . . . ?
C79 C74 C73 C66 90.4(4) . . . . ?
C23 C16 C17 C18 176.7(3) . . . . ?
C23 C24 C29 O6 5.4(4) . . . . ?
C23 C24 C29 C28 -174.5(3) . . . . ?
C23 C24 C25 C26 175.7(3) . . . . ?
C36 C35 C40 O8 -178.4(3) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
C36 C35 C34 C27 -90.9(4) . . . . ?
C34 C35 C40 O8 3.3(4) . . . . ?
C34 C35 C40 C39 -178.6(3) . . . . ?
C34 C35 C36 C37 178.3(3) . . . . ?
C34 C27 C26 O5 4.1(4) . . . . ?
C34 C27 C26 C25 -174.8(3) . . . . ?
C98 O18 C104 C105 -74.5(5) . . . . ?
C98 C99 C100 C101 0.6(6) . . . . ?
C98 C99 C106 C107 87.6(4) . . . . ?
C66 C67 C68 O11 -179.2(3) . . . . ?
C66 C67 C68 C63 -0.3(5) . . . . ?
C66 C65 C64 C63 0.9(6) . . . . ?
C99 C98 C97 C96 -0.6(6) . . . . ?
C87 O16 C93 C94 175.6(3) . . . . ?
C87 C88 C89 C90 -1.3(5) . . . . ?
C87 C88 C95 C96 93.1(4) . . . . ?
C67 C66 C65 O12 179.8(3) . . . . ?
C67 C66 C65 C64 -0.3(5) . . . . ?
C67 C66 C73 C74 -85.2(4) . . . . ?
C90 O15 C91 C92 178.4(6) . . . . ?
C90 C85 C86 C87 -0.8(5) . . . . ?
C90 C85 C84 C77 87.6(4) . . . . ?
C76 O14 C82 C83 -179.8(3) . . . . ?
C76 C77 C78 C79 0.2(5) . . . . ?
C76 C77 C84 C85 84.8(4) . . . . ?
C96 C101 C100 C99 -1.1(5) . . . . ?
C109 O20 C115 C116 166.5(6) . . . . ?
C109 C110 C111 C112 -0.4(5) . . . . ?
C109 C110 C62 C63 86.4(5) . . . . ?
C101 O17 C102 C103 180.0(4) . . . . ?
C101 C96 C97 C98 0.1(6) . . . . ?
C101 C96 C95 C88 87.1(4) . . . . ?
C110 C109 C108 C107 1.9(6) . . . . ?
C41 O8 C40 C35 173.4(3) . . . . ?
C41 O8 C40 C39 -4.6(5) . . . . ?
C54 O9 C48 C49 171.8(3) . . . . ?
C54 O9 C48 C47 -7.8(4) . . . . ?
C65 O12 C71 C72 -179.7(6) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
C65 C66 C73 C74 91.9(4) . . . . ?
C30 O6 C29 C24 166.7(3) . . . . ?
C30 O6 C29 C28 -13.4(4) . . . . ?
C111 C110 C62 C63 -93.7(4) . . . . ?
C78 C77 C76 O14 179.6(3) . . . . ?
C78 C77 C76 C75 -0.1(5) . . . . ?
C78 C77 C84 C85 -93.1(4) . . . . ?
C68 O11 C69 C70 -176.5(3) . . . . ?
C68 C63 C64 C65 -1.1(5) . . . . ?
C68 C63 C62 C110 89.5(5) . . . . ?
C89 C88 C87 O16 178.5(3) . . . . ?
C89 C88 C87 C86 -0.9(5) . . . . ?
C89 C88 C95 C96 -85.4(4) . . . . ?
C19 O4 C18 C13 172.1(3) . . . . ?
C19 O4 C18 C17 -7.9(4) . . . . ?
C100 C99 C106 C107 -89.6(5) . . . . ?
C10 O1 C4 C5 168.3(3) . . . . ?
C10 O1 C4 C3 -11.3(5) . . . . ?
C86 C85 C90 O15 178.7(3) . . . . ?
C86 C85 C90 C89 -1.3(5) . . . . ?
C86 C85 C84 C77 -91.3(4) . . . . ?
C8 O2 C7 C2 170.2(3) . . . . ?
C8 O2 C7 C6 -11.6(5) . . . . ?
C75 C74 C79 O13 -179.8(3) . . . . ?
C75 C74 C79 C78 1.4(5) . . . . ?
C75 C74 C73 C66 -88.3(4) . . . . ?
C52 O10 C51 C46 162.8(3) . . . . ?
C52 O10 C51 C50 -18.0(4) . . . . ?
C106 C107 C112 O19 2.4(5) . . . . ?
C106 C107 C112 C111 -177.3(3) . . . . ?
C106 C107 C108 C109 175.9(3) . . . . ?
C106 C99 C100 C101 177.9(3) . . . . ?
C97 C98 C99 C100 0.2(6) . . . . ?
C97 C98 C99 C106 -177.0(3) . . . . ?
C97 C96 C101 O17 179.6(3) . . . . ?
C97 C96 C101 C100 0.7(5) . . . . ?
C97 C96 C95 C88 -90.1(4) . . . . ?
C84 C85 C90 O15 -0.2(5) . . . . ?
C84 C85 C90 C89 179.8(3) . . . . ?
C84 C85 C86 C87 178.1(3) . . . . ?
C84 C77 C76 O14 1.6(5) . . . . ?
C84 C77 C76 C75 -178.1(3) . . . . ?
C84 C77 C78 C79 178.1(3) . . . . ?
C95 C88 C87 O16 0.0(5) . . . . ?
C95 C88 C87 C86 -179.4(3) . . . . ?
C95 C88 C89 C90 177.3(3) . . . . ?
C95 C96 C101 O17 2.4(5) . . . . ?
C95 C96 C101 C100 -176.5(3) . . . . ?
C95 C96 C97 C98 177.4(3) . . . . ?
C64 C63 C68 O11 179.8(3) . . . . ?
C64 C63 C68 C67 0.8(5) . . . . ?
C64 C63 C62 C110 -90.4(5) . . . . ?
C43 O7 C37 C38 170.3(3) . . . . ?
C43 O7 C37 C36 -8.9(5) . . . . ?
C113 O19 C112 C107 178.1(3) . . . . ?
C113 O19 C112 C111 -2.2(5) . . . . ?
C21 O3 C15 C16 165.1(3) . . . . ?
C21 O3 C15 C14 -14.8(4) . . . . ?
C108 C107 C112 O19 180.0(3) . . . . ?
C108 C107 C112 C111 0.3(5) . . . . ?
C108 C107 C106 C99 -84.3(5) . . . . ?
C108 C109 C110 C111 -0.8(5) . . . . ?
C108 C109 C110 C62 179.1(3) . . . . ?
C73 C74 C79 O13 1.4(5) . . . . ?
C73 C74 C79 C78 -177.4(3) . . . . ?
C73 C74 C75 C76 177.5(3) . . . . ?
C73 C66 C67 C68 177.2(3) . . . . ?
C73 C66 C65 O12 2.6(5) . . . . ?
C73 C66 C65 C64 -177.5(3) . . . . ?
C82 O14 C76 C77 -172.5(3) . . . . ?
C82 O14 C76 C75 7.2(5) . . . . ?
C80 O13 C79 C74 -174.3(3) . . . . ?
C80 O13 C79 C78 4.5(5) . . . . ?
C69 O11 C68 C63 -178.6(3) . . . . ?
C69 O11 C68 C67 0.3(5) . . . . ?
C93 O16 C87 C88 -174.8(3) . . . . ?
C93 O16 C87 C86 4.5(5) . . . . ?
C102 O17 C101 C96 175.2(4) . . . . ?
C102 O17 C101 C100 -5.9(6) . . . . ?
C62 C63 C68 O11 -0.1(5) . . . . ?
C62 C63 C68 C67 -179.1(3) . . . . ?
C62 C63 C64 C65 178.8(3) . . . . ?
C62 C110 C111 C112 179.6(3) . . . . ?
C104 O18 C98 C99 175.1(4) . . . . ?
C104 O18 C98 C97 -8.1(6) . . . . ?
C60 C59 C58 C57 177.2(5) . . . . ?
C91 O15 C90 C85 -177.6(4) . . . . ?
C91 O15 C90 C89 2.4(6) . . . . ?
C115 O20 C109 C110 -175.0(5) . . . . ?
C115 O20 C109 C108 5.7(6) . . . . ?
C32 O5 C26 C27 156.2(5) . . . . ?
C32 O5 C26 C25 -25.0(6) . . . . ?
C71 O12 C65 C66 -178.4(5) . . . . ?
C71 O12 C65 C64 1.7(7) . . . . ?
N4 C121 C120 C119 -177.8(12) . . . . ?
C117 N3 C118 C119 164(7) . . . . ?
N3 C118 C119 C120 -176.1(12) . . . . ?
C118 C119 C120 C121 -167.0(15) . . . . ?
C122 N4 C121 C120 -152(5) . . . . ?
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
0.0207 -5.0231 -0.9993 -0.0632 -0.2262 -0.3233
-0.0207 5.0231 0.9993 0.0632 0.2262 0.3233
5.0048 -2.0040 1.0917 0.0958 0.4109 -0.4263
-5.0106 4.0128 -1.0932 -0.0995 -0.3238 0.5494
-5.0018 0.9997 -1.0909 -0.0939 -0.4545 0.3647
-3.9772 -5.0271 -2.0720 -0.1514 -0.6263 -0.0839
-0.0060 0.0012 1.0031 0.0725 0.0084 0.0154
0.0060 -0.0012 -1.0031 -0.0725 -0.0084 -0.0154
4.9781 5.0278 2.0894 0.1553 0.7243 0.0202
2.0293 0.9995 -4.9816 -0.3564 0.1976 -0.1428
4.0428 -5.0241 -3.9391 -0.2649 0.1405 -0.6243
0.0095 5.0169 -4.0163 -0.2992 0.1844 0.2463
-0.9975 5.0174 -3.0306 -0.2306 0.0948 0.3254
