#------------------------------------------------------------------------------
#$Date: 2021-11-06 19:59:59 +0100 (Sat 06 de Nov de 2021) $
#$Revision: 270399 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/91/7129130.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_7129130
loop_
_publ_author_name
'Feuerstein, Wolfram'
'Varava, Paul'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Synthesis, structural characterization, and coordination chemistry of
 imidazole-based alkylidene ketenes.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11509
_journal_page_last               11512
_journal_paper_doi               10.1039/d1cc05161j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'0.471(Br), 0.529(Cl), C H2 Cl2, C58 H73 N4 O2'
_chemical_formula_sum            'C59 H75 Br0.47 Cl2.53 N4 O2'
_chemical_formula_weight         999.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.752(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5239(7)
_cell_length_b                   29.6444(9)
_cell_length_c                   16.5867(5)
_cell_measurement_reflns_used    7195
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      68.2190
_cell_measurement_theta_min      3.5650
_cell_volume                     11997.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00   9.00   1.00   10.00    --  -43.13  75.00 125.00   83
  2  ω     25.00  51.00   1.00   10.00    --   43.13 -75.00  -2.00   26
  3  ω    105.00 166.00   1.00   40.00    --  103.80  75.00 125.00   61
  4  ω     35.00 132.00   1.00   40.00    --  103.80 -75.00  -2.00   97
  5  ω     -7.00  30.00   1.00   10.00    --  -43.13  37.00   0.00   37
  6  ω   -117.00 -19.00   1.00   10.00    --  -43.13 -37.00-180.00   98
  7  ω     41.00  69.00   1.00   10.00    --   43.13 -99.00-180.00   28
  8  ω     47.00 108.00   1.00   40.00    --  103.80-111.00-150.00   61
  9  ω     29.00 129.00   1.00   40.00    --  103.80 -30.00   0.00  100
 10  ω    126.00 153.00   1.00   40.00    --  103.80 111.00   0.00   27
 11  ω    106.00 177.00   1.00   40.00    --  103.80 111.00  90.00   71
 12  ω     28.00  96.00   1.00   40.00    --  103.80-111.00 -60.00   68
 13  ω    107.00 163.00   1.00   40.00    --  103.80 111.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0241752000
_diffrn_orient_matrix_UB_12      -0.0205058000
_diffrn_orient_matrix_UB_13      -0.0811278000
_diffrn_orient_matrix_UB_21      -0.0268170000
_diffrn_orient_matrix_UB_22      -0.0378414000
_diffrn_orient_matrix_UB_23      0.0461146000
_diffrn_orient_matrix_UB_31      -0.0517649000
_diffrn_orient_matrix_UB_32      0.0291521000
_diffrn_orient_matrix_UB_33      0.0026140000
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.610
_diffrn_reflns_theta_min         2.981
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
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            'clear light yellow'
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       prism
_exptl_crystal_F_000             4260
_exptl_crystal_size_max          0.605
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1356
_refine_ls_number_reflns         23200
_refine_ls_number_restraints     1203
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0987P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12412
_reflns_number_total             23200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05161j2.cif
_cod_data_source_block           wf446hbr
_cod_depositor_comments
'Adding full bibliography for 7129122--7129133.cif.'
_cod_database_code               7129130
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C61 H79 N4 O2 Cl6 Br1'
_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   0.846
_shelx_estimated_absorpt_t_min   0.398
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C121-C118 \\sim C117-C122
 with sigma of 0.02
 C121-C116 \\sim C117-C116 \\sim C118-C116 \\sim C122-C116
 with sigma of 0.02
 C80-C123 \\sim C82-C80 \\sim C81-C80 \\sim C80-C124
 with sigma of 0.02
 C123-C124 \\sim C82-C81
 with sigma of 0.02
 Cl7-C119 \\sim Cl4-C119 \\sim Cl3-C119 \\sim Cl8-C119
 with sigma of 0.02
 Cl7-Cl8 \\sim Cl4-Cl3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Br1 \\sim Cl2 \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C119 \\sim Cl7 \\sim Cl4 \\sim Cl8 \\sim Cl3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(Cl1) = Uanis(Br1) = Uanis(Br2) = Uanis(Cl2)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cl2)=Sof(Cl1)=1-FVAR(1)
 Sof(Br1)=Sof(Br2)=FVAR(1)
 Sof(O5)=Sof(O6)=Sof(H62A)=Sof(C65)=Sof(C66)=1-FVAR(2)
 Sof(O3)=Sof(O4)=Sof(H62)=Sof(C63)=Sof(C64)=FVAR(2)
 Sof(H11G)=Sof(C117)=Sof(H11H)=Sof(H11I)=Sof(H11J)=Sof(C122)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=1-FVAR(3)
 Sof(H116)=Sof(C118)=Sof(H11K)=Sof(H11L)=Sof(H11M)=Sof(C121)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=FVAR(3)
 Sof(H80A)=Sof(C124)=Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(C123)=Sof(H12J)=
 Sof(H12K)=Sof(H12L)=1-FVAR(4)
 Sof(H80)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=FVAR(4)
 Sof(H11P)=Sof(H11Q)=Sof(Cl7)=Sof(Cl8)=1-FVAR(5)
 Sof(Cl3)=Sof(Cl4)=Sof(H11N)=Sof(H11O)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C17(H17), C20(H20), C29(H29), C32(H32), C41(H41), C44(H44), C53(H53),
 C56(H56), C62(H62), C62(H62A), C77(H77), C80(H80), C80(H80A), C89(H89),
 C92(H92), C101(H101), C104(H104), C113(H113), C116(H11G), C116(H116)
6.b Secondary CH2 refined with riding coordinates:
 C119(H11N,H11O), C119(H11P,H11Q), C120(H12M,H12N)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C25(H25),
 C26(H26), C27(H27), C37(H37), C38(H38), C39(H39), C49(H49), C50(H50), C51(H51),
  C60(H60), C61(H61), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75),
 C85(H85), C86(H86), C87(H87), C97(H97), C98(H98), C99(H99), C109(H109),
 C110(H110), C111(H111)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,
 H81B,H81C), C82(H82A,H82B,H82C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C102(H10A,H10B,H10C), C103(H10D,H10E,
 H10F), C105(H10G,H10H,H10I), C106(H10J,H10K,H10L), C114(H11A,H11B,H11C),
 C115(H11D,H11E,H11F), C117(H11H,H11I,H11J), C118(H11K,H11L,H11M), C122(H12A,
 H12B,H12C), C121(H12D,H12E,H12F), C124(H12G,H12H,H12I), C123(H12J,H12K,H12L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 318 electrons were 
found in a volume of 1540Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.95[CH2Cl2] per Asymmetric Unit 
which account for 319 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-05-27
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.462
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.00536(8) 0.36294(8) 0.86009(17) 0.0428(3) Uani 0.471(3) 1 d . U P A 1
Br2 Br 0.44683(8) 0.34990(9) 0.25626(17) 0.0428(3) Uani 0.471(3) 1 d . . P A 1
Cl2 Cl 0.44400(18) 0.3547(2) 0.2400(4) 0.0428(3) Uani 0.529(3) 1 d . . P A 2
Cl1 Cl -0.00883(17) 0.35621(17) 0.8443(4) 0.0428(3) Uani 0.529(3) 1 d . U P A 2
Cl3 Cl 0.4971(7) 0.5640(8) 0.5213(8) 0.100(4) Uani 0.30(3) 1 d D U P B 1
Cl4 Cl 0.4270(5) 0.5603(10) 0.6477(12) 0.110(4) Uani 0.30(3) 1 d D U P B 1
C119 C 0.4958(2) 0.5561(2) 0.6278(4) 0.0758(16) Uani 1 1 d D U . . .
H11N H 0.510627 0.526012 0.644181 0.091 Uiso 0.30(3) 1 calc R U P B 1
H11O H 0.518145 0.579402 0.658234 0.091 Uiso 0.30(3) 1 calc R U P B 1
H11P H 0.517319 0.527768 0.630067 0.091 Uiso 0.70(3) 1 calc R U P B 2
H11Q H 0.516880 0.578789 0.661664 0.091 Uiso 0.70(3) 1 calc R U P B 2
Cl5 Cl 0.06036(8) 0.56044(6) 0.37979(11) 0.0896(5) Uani 1 1 d . . . . .
Cl6 Cl 0.14944(5) 0.58808(4) 0.28677(8) 0.0600(3) Uani 1 1 d . . . . .
C120 C 0.0837(2) 0.5640(2) 0.2831(3) 0.0649(14) Uani 1 1 d . . . . .
H12M H 0.084525 0.533435 0.259334 0.078 Uiso 1 1 calc R U . . .
H12N H 0.057699 0.582522 0.247464 0.078 Uiso 1 1 calc R U . . .
O1 O 0.30705(11) 0.73955(10) 1.0128(2) 0.0465(7) Uani 1 1 d . . . . .
O2 O 0.25025(11) 0.60825(11) 0.8976(2) 0.0488(8) Uani 1 1 d . . . . .
N1 N 0.41804(11) 0.68659(11) 0.93184(18) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.38251(11) 0.63576(11) 0.84860(18) 0.0312(6) Uani 1 1 d . . . . .
N3 N 0.18999(12) 0.65923(11) 1.07834(19) 0.0321(6) Uani 1 1 d . . . . .
N4 N 0.14255(11) 0.70215(11) 0.99249(18) 0.0318(6) Uani 1 1 d . . . . .
C1 C 0.37171(13) 0.66247(12) 0.9112(2) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.45701(15) 0.67480(14) 0.8798(2) 0.0343(8) Uani 1 1 d . . . . .
H2 H 0.492942 0.686877 0.880563 0.041 Uiso 1 1 calc R U . . .
C3 C 0.43496(14) 0.64376(14) 0.8290(2) 0.0350(8) Uani 1 1 d . . . . .
H3 H 0.452167 0.629611 0.786863 0.042 Uiso 1 1 calc R U . . .
C4 C 0.31939(14) 0.66768(13) 0.9416(2) 0.0317(7) Uani 1 1 d . . . . .
C5 C 0.29321(14) 0.70461(13) 0.9771(2) 0.0312(7) Uani 1 1 d . . . . .
C6 C 0.26766(15) 0.64376(14) 0.9244(2) 0.0343(7) Uani 1 1 d . . . . .
C7 C 0.23528(14) 0.68471(14) 0.9535(2) 0.0340(7) Uani 1 1 d . . . . .
H7 H 0.219498 0.701100 0.903809 0.041 Uiso 1 1 calc R U . . .
C8 C 0.19138(14) 0.68131(13) 1.0080(2) 0.0290(7) Uani 1 1 d . . . . .
C9 C 0.13981(15) 0.66689(14) 1.1077(2) 0.0351(8) Uani 1 1 d . . . . .
H9 H 0.128367 0.655348 1.156741 0.042 Uiso 1 1 calc R U . . .
C10 C 0.11048(15) 0.69342(15) 1.0547(2) 0.0368(8) Uani 1 1 d . . . . .
H10 H 0.074419 0.704246 1.058927 0.044 Uiso 1 1 calc R U . . .
C11 C 0.43315(13) 0.71219(13) 1.0052(2) 0.0287(6) Uani 1 1 d . . . . .
C12 C 0.43447(13) 0.75954(13) 1.0013(2) 0.0293(6) Uani 1 1 d . . . . .
C13 C 0.45484(14) 0.78235(14) 1.0714(2) 0.0338(7) Uani 1 1 d . . . . .
H13 H 0.456891 0.814348 1.070925 0.041 Uiso 1 1 calc R U . . .
C14 C 0.47205(15) 0.75922(15) 1.1414(2) 0.0361(8) Uani 1 1 d . . . . .
H14 H 0.485643 0.775401 1.188616 0.043 Uiso 1 1 calc R U . . .
C15 C 0.46971(15) 0.71298(15) 1.1434(2) 0.0365(8) Uani 1 1 d . . . . .
H15 H 0.481107 0.697778 1.192645 0.044 Uiso 1 1 calc R U . . .
C16 C 0.45101(14) 0.68755(14) 1.0750(2) 0.0337(7) Uani 1 1 d . . . . .
C17 C 0.41728(15) 0.78499(14) 0.9234(2) 0.0346(7) Uani 1 1 d . . . . .
H17 H 0.396477 0.763764 0.884867 0.042 Uiso 1 1 calc R U . . .
C18 C 0.38010(17) 0.82515(15) 0.9372(3) 0.0400(9) Uani 1 1 d . . . . .
H18A H 0.400411 0.847199 0.972515 0.060 Uiso 1 1 calc R U . . .
H18B H 0.348085 0.814671 0.962796 0.060 Uiso 1 1 calc R U . . .
H18C H 0.368003 0.839286 0.885032 0.060 Uiso 1 1 calc R U . . .
C19 C 0.46817(18) 0.80095(18) 0.8848(3) 0.0541(12) Uani 1 1 d . . . . .
H19A H 0.456799 0.817227 0.834525 0.081 Uiso 1 1 calc R U . . .
H19B H 0.490397 0.774778 0.872824 0.081 Uiso 1 1 calc R U . . .
H19C H 0.489837 0.821030 0.922490 0.081 Uiso 1 1 calc R U . . .
C20 C 0.45267(17) 0.63669(15) 1.0766(3) 0.0426(8) Uani 1 1 d . . . . .
H20 H 0.426186 0.625606 1.031133 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4353(3) 0.6169(2) 1.1551(4) 0.0719(16) Uani 1 1 d . . . . .
H21A H 0.461178 0.626442 1.200769 0.108 Uiso 1 1 calc R U . . .
H21B H 0.435043 0.583901 1.151619 0.108 Uiso 1 1 calc R U . . .
H21C H 0.398461 0.627670 1.163336 0.108 Uiso 1 1 calc R U . . .
C22 C 0.50944(19) 0.61894(17) 1.0621(3) 0.0567(12) Uani 1 1 d . . . . .
H22A H 0.518705 0.629038 1.008883 0.085 Uiso 1 1 calc R U . . .
H22B H 0.509305 0.585900 1.063823 0.085 Uiso 1 1 calc R U . . .
H22C H 0.536682 0.630524 1.104296 0.085 Uiso 1 1 calc R U . . .
C23 C 0.34813(15) 0.60049(14) 0.8097(2) 0.0341(7) Uani 1 1 d . . . . .
C24 C 0.31274(15) 0.61202(15) 0.7418(2) 0.0374(7) Uani 1 1 d . . . . .
C25 C 0.28357(17) 0.57642(16) 0.7023(3) 0.0436(9) Uani 1 1 d . . . . .
H25 H 0.258468 0.582835 0.656351 0.052 Uiso 1 1 calc R U . . .
C26 C 0.29007(19) 0.53255(17) 0.7279(3) 0.0497(10) Uani 1 1 d . . . . .
H26 H 0.270419 0.508959 0.699193 0.060 Uiso 1 1 calc R U . . .
C27 C 0.32541(18) 0.52304(16) 0.7958(3) 0.0461(9) Uani 1 1 d . . . . .
H27 H 0.328933 0.492805 0.814623 0.055 Uiso 1 1 calc R U . . .
C28 C 0.35594(16) 0.55673(15) 0.8373(3) 0.0396(7) Uani 1 1 d . . . . .
C29 C 0.30705(16) 0.65912(16) 0.7099(3) 0.0423(8) Uani 1 1 d . . . . .
H29 H 0.329487 0.679158 0.748774 0.051 Uiso 1 1 calc R U . . .
C30 C 0.24803(18) 0.67590(18) 0.7047(3) 0.0511(11) Uani 1 1 d . . . . .
H30A H 0.224748 0.656350 0.668099 0.077 Uiso 1 1 calc R U . . .
H30B H 0.246285 0.706855 0.683836 0.077 Uiso 1 1 calc R U . . .
H30C H 0.235129 0.675277 0.758696 0.077 Uiso 1 1 calc R U . . .
C31 C 0.33026(19) 0.66280(18) 0.6279(3) 0.0530(11) Uani 1 1 d . . . . .
H31A H 0.368792 0.653469 0.633688 0.080 Uiso 1 1 calc R U . . .
H31B H 0.327520 0.694104 0.608904 0.080 Uiso 1 1 calc R U . . .
H31C H 0.309338 0.643188 0.588521 0.080 Uiso 1 1 calc R U . . .
C32 C 0.39430(19) 0.54491(16) 0.9130(3) 0.0508(10) Uani 1 1 d . . . . .
H32 H 0.419998 0.570882 0.923970 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3609(2) 0.5403(2) 0.9868(3) 0.0682(14) Uani 1 1 d . . . . .
H33A H 0.340588 0.568223 0.993671 0.102 Uiso 1 1 calc R U . . .
H33B H 0.385936 0.534566 1.035607 0.102 Uiso 1 1 calc R U . . .
H33C H 0.335170 0.515079 0.977898 0.102 Uiso 1 1 calc R U . . .
C34 C 0.4291(3) 0.5031(3) 0.9016(5) 0.104(2) Uani 1 1 d . . . . .
H34A H 0.405075 0.477551 0.885623 0.156 Uiso 1 1 calc R U . . .
H34B H 0.451181 0.496102 0.952534 0.156 Uiso 1 1 calc R U . . .
H34C H 0.453318 0.508925 0.859183 0.156 Uiso 1 1 calc R U . . .
C35 C 0.22928(15) 0.62768(14) 1.1165(2) 0.0339(7) Uani 1 1 d . . . . .
C36 C 0.26721(15) 0.64346(15) 1.1789(2) 0.0375(7) Uani 1 1 d . . . . .
C37 C 0.29991(17) 0.61114(15) 1.2203(3) 0.0445(9) Uani 1 1 d . . . . .
H37 H 0.325825 0.620315 1.263564 0.053 Uiso 1 1 calc R U . . .
C38 C 0.29589(18) 0.56691(16) 1.2006(3) 0.0482(10) Uani 1 1 d . . . . .
H38 H 0.319281 0.545661 1.229650 0.058 Uiso 1 1 calc R U . . .
C39 C 0.25813(17) 0.55230(15) 1.1388(3) 0.0439(9) Uani 1 1 d . . . . .
H39 H 0.256170 0.521157 1.125248 0.053 Uiso 1 1 calc R U . . .
C40 C 0.22319(16) 0.58242(15) 1.0963(3) 0.0395(7) Uani 1 1 d . . . . .
C41 C 0.27116(16) 0.69321(15) 1.2028(3) 0.0404(8) Uani 1 1 d . . . . .
H41 H 0.249273 0.711056 1.159796 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2461(2) 0.70042(18) 1.2827(3) 0.0532(11) Uani 1 1 d . . . . .
H42A H 0.206862 0.693345 1.275133 0.080 Uiso 1 1 calc R U . . .
H42B H 0.251056 0.731933 1.299735 0.080 Uiso 1 1 calc R U . . .
H42C H 0.264255 0.680603 1.324402 0.080 Uiso 1 1 calc R U . . .
C43 C 0.33039(17) 0.71012(16) 1.2086(3) 0.0465(10) Uani 1 1 d . . . . .
H43A H 0.352885 0.692430 1.249316 0.070 Uiso 1 1 calc R U . . .
H43B H 0.331497 0.741989 1.224383 0.070 Uiso 1 1 calc R U . . .
H43C H 0.344718 0.706763 1.155865 0.070 Uiso 1 1 calc R U . . .
C44 C 0.17773(18) 0.56574(16) 1.0328(3) 0.0474(9) Uani 1 1 d . . . . .
H44 H 0.167307 0.591327 0.995087 0.057 Uiso 1 1 calc R U . . .
C45 C 0.12673(18) 0.5518(2) 1.0727(3) 0.0583(13) Uani 1 1 d . . . . .
H45A H 0.135976 0.526847 1.110446 0.088 Uiso 1 1 calc R U . . .
H45B H 0.098049 0.542049 1.030949 0.088 Uiso 1 1 calc R U . . .
H45C H 0.113480 0.577487 1.102389 0.088 Uiso 1 1 calc R U . . .
C46 C 0.1960(2) 0.52629(18) 0.9823(3) 0.0637(13) Uani 1 1 d . . . . .
H46A H 0.229885 0.534416 0.959060 0.095 Uiso 1 1 calc R U . . .
H46B H 0.167306 0.519542 0.938494 0.095 Uiso 1 1 calc R U . . .
H46C H 0.202542 0.499669 1.016932 0.095 Uiso 1 1 calc R U . . .
C47 C 0.12362(14) 0.72667(15) 0.9195(2) 0.0334(7) Uani 1 1 d . . . . .
C48 C 0.12120(14) 0.77311(15) 0.9221(2) 0.0356(7) Uani 1 1 d . . . . .
C49 C 0.09894(15) 0.79577(16) 0.8531(2) 0.0409(8) Uani 1 1 d . . . . .
H49 H 0.096008 0.827716 0.853804 0.049 Uiso 1 1 calc R U . . .
C50 C 0.08100(16) 0.77225(17) 0.7833(3) 0.0454(9) Uani 1 1 d . . . . .
H50 H 0.065537 0.788000 0.736627 0.054 Uiso 1 1 calc R U . . .
C51 C 0.08563(16) 0.72589(17) 0.7817(3) 0.0445(8) Uani 1 1 d . . . . .
H51 H 0.074342 0.710393 0.732724 0.053 Uiso 1 1 calc R U . . .
C52 C 0.10641(15) 0.70067(16) 0.8498(2) 0.0393(7) Uani 1 1 d . . . . .
C53 C 0.14210(16) 0.80010(15) 0.9975(2) 0.0394(8) Uani 1 1 d . . . . .
H53 H 0.157152 0.778302 1.040066 0.047 Uiso 1 1 calc R U . . .
C54 C 0.1885(2) 0.83144(19) 0.9785(3) 0.0585(13) Uani 1 1 d . . . . .
H54A H 0.219119 0.813466 0.962227 0.088 Uiso 1 1 calc R U . . .
H54B H 0.200898 0.849147 1.026785 0.088 Uiso 1 1 calc R U . . .
H54C H 0.175352 0.851834 0.934267 0.088 Uiso 1 1 calc R U . . .
C55 C 0.0956(2) 0.8262(2) 1.0308(3) 0.0663(15) Uani 1 1 d . . . . .
H55A H 0.081101 0.848678 0.990850 0.100 Uiso 1 1 calc R U . . .
H55B H 0.109508 0.841529 1.081078 0.100 Uiso 1 1 calc R U . . .
H55C H 0.066328 0.805295 1.041812 0.100 Uiso 1 1 calc R U . . .
C56 C 0.10931(16) 0.64984(17) 0.8493(3) 0.0462(8) Uani 1 1 d . . . . .
H56 H 0.143560 0.640626 0.883140 0.055 Uiso 1 1 calc R U . . .
C57 C 0.06061(19) 0.62878(17) 0.8866(3) 0.0535(11) Uani 1 1 d . . . . .
H57A H 0.061314 0.638104 0.943384 0.080 Uiso 1 1 calc R U . . .
H57B H 0.062995 0.595830 0.883679 0.080 Uiso 1 1 calc R U . . .
H57C H 0.026347 0.638929 0.856589 0.080 Uiso 1 1 calc R U . . .
C58 C 0.1117(2) 0.6306(2) 0.7640(3) 0.0623(13) Uani 1 1 d . . . . .
H58A H 0.076242 0.634895 0.732239 0.093 Uiso 1 1 calc R U . . .
H58B H 0.120186 0.598262 0.767792 0.093 Uiso 1 1 calc R U . . .
H58C H 0.140321 0.646159 0.737553 0.093 Uiso 1 1 calc R U . . .
O3 O 0.23415(17) 0.43464(15) 0.5963(3) 0.0568(14) Uani 0.767(6) 1 d . . P C 1
O4 O 0.19971(15) 0.30013(14) 0.4772(3) 0.0546(13) Uani 0.767(6) 1 d . . P C 1
O5 O 0.2042(6) 0.4377(5) 0.5220(11) 0.063(5) Uani 0.233(6) 1 d . . P C 2
O6 O 0.2323(5) 0.2889(5) 0.5658(10) 0.051(4) Uani 0.233(6) 1 d . . P C 2
N5 N 0.35530(12) 0.34299(12) 0.5027(2) 0.0337(6) Uani 1 1 d . . . . .
N6 N 0.30981(13) 0.38565(13) 0.4146(2) 0.0397(7) Uani 1 1 d . . . . .
N7 N 0.12064(13) 0.37677(13) 0.6694(2) 0.0445(8) Uani 1 1 d . . . . .
N8 N 0.08094(12) 0.34261(12) 0.5644(2) 0.0391(7) Uani 1 1 d . . . . .
C59 C 0.30741(14) 0.36490(14) 0.4861(2) 0.0321(7) Uani 1 1 d . . . . .
C60 C 0.38764(15) 0.34976(15) 0.4403(3) 0.0387(8) Uani 1 1 d . . . . .
H60 H 0.423309 0.337899 0.436749 0.046 Uiso 1 1 calc R U . . .
C61 C 0.35917(16) 0.37623(16) 0.3857(3) 0.0435(10) Uani 1 1 d . . . . .
H61 H 0.370956 0.386597 0.336147 0.052 Uiso 1 1 calc R U . . .
C62 C 0.26203(15) 0.36080(15) 0.5371(3) 0.0388(8) Uani 1 1 d . . . . .
H62 H 0.279089 0.345056 0.586635 0.047 Uiso 0.767(6) 1 calc R U P C 1
H62A H 0.280758 0.365968 0.592663 0.047 Uiso 0.233(6) 1 calc R U P C 2
C63 C 0.2251(2) 0.3970(2) 0.5714(4) 0.0384(13) Uani 0.767(6) 1 d . . P C 1
C64 C 0.2085(2) 0.33459(19) 0.5154(4) 0.0347(11) Uani 0.767(6) 1 d . . P C 1
C65 C 0.2268(7) 0.3291(7) 0.5496(12) 0.034(3) Uani 0.233(6) 1 d . . P C 2
C66 C 0.2142(8) 0.3976(8) 0.5317(15) 0.044(5) Uani 0.233(6) 1 d . . P C 2
C67 C 0.17778(15) 0.36619(15) 0.5555(3) 0.0416(8) Uani 1 1 d . . . . .
C68 C 0.12811(14) 0.36283(14) 0.5941(3) 0.0358(8) Uani 1 1 d . . . . .
C69 C 0.06868(17) 0.36487(16) 0.6882(3) 0.0491(11) Uani 1 1 d . . . . .
H69 H 0.053350 0.370644 0.737571 0.059 Uiso 1 1 calc R U . . .
C70 C 0.04433(16) 0.34354(15) 0.6226(3) 0.0452(10) Uani 1 1 d . . . . .
H70 H 0.008357 0.331283 0.617291 0.054 Uiso 1 1 calc R U . . .
C71 C 0.37160(14) 0.31839(14) 0.5767(2) 0.0342(7) Uani 1 1 d . . . . .
C72 C 0.36900(14) 0.27142(14) 0.5751(2) 0.0354(7) Uani 1 1 d . . . . .
C73 C 0.38535(16) 0.24909(16) 0.6470(3) 0.0416(8) Uani 1 1 d . . . . .
H73 H 0.384408 0.217059 0.648331 0.050 Uiso 1 1 calc R U . . .
C74 C 0.40302(16) 0.27262(17) 0.7170(3) 0.0443(8) Uani 1 1 d . . . . .
H74 H 0.413707 0.256607 0.765637 0.053 Uiso 1 1 calc R U . . .
C75 C 0.40522(17) 0.31911(17) 0.7165(3) 0.0461(9) Uani 1 1 d . . . . .
H75 H 0.417358 0.334708 0.765081 0.055 Uiso 1 1 calc R U . . .
C76 C 0.38990(16) 0.34373(15) 0.6459(3) 0.0410(8) Uani 1 1 d . . . . .
C77 C 0.34950(17) 0.24475(15) 0.4997(3) 0.0423(8) Uani 1 1 d . . . . .
H77 H 0.334219 0.266546 0.457309 0.051 Uiso 1 1 calc R U . . .
C78 C 0.3043(2) 0.2117(2) 0.5153(3) 0.0635(13) Uani 1 1 d . . . . .
H78A H 0.318851 0.189041 0.554854 0.095 Uiso 1 1 calc R U . . .
H78B H 0.290995 0.196643 0.464441 0.095 Uiso 1 1 calc R U . . .
H78C H 0.274093 0.227952 0.536499 0.095 Uiso 1 1 calc R U . . .
C79 C 0.3972(2) 0.2202(2) 0.4673(4) 0.0657(14) Uani 1 1 d . . . . .
H79A H 0.425237 0.242114 0.455532 0.099 Uiso 1 1 calc R U . . .
H79B H 0.384128 0.204004 0.417622 0.099 Uiso 1 1 calc R U . . .
H79C H 0.412967 0.198651 0.508020 0.099 Uiso 1 1 calc R U . . .
C80 C 0.39355(19) 0.39467(17) 0.6457(3) 0.0573(10) Uani 1 1 d D . . . .
H80 H 0.382556 0.404937 0.588989 0.069 Uiso 0.776(17) 1 calc R U P D 1
H80A H 0.362824 0.404386 0.605248 0.069 Uiso 0.224(17) 1 calc R U P D 2
C81 C 0.4526(3) 0.4113(3) 0.6689(7) 0.074(3) Uani 0.776(17) 1 d D . P D 1
H81A H 0.463155 0.405091 0.726397 0.111 Uiso 0.776(17) 1 calc R U P D 1
H81B H 0.454443 0.443886 0.659249 0.111 Uiso 0.776(17) 1 calc R U P D 1
H81C H 0.477593 0.395642 0.635949 0.111 Uiso 0.776(17) 1 calc R U P D 1
C82 C 0.3558(5) 0.4171(5) 0.6990(10) 0.108(5) Uani 0.776(17) 1 d D . P D 1
H82A H 0.318395 0.405871 0.685447 0.161 Uiso 0.776(17) 1 calc R U P D 1
H82B H 0.356496 0.449810 0.690497 0.161 Uiso 0.776(17) 1 calc R U P D 1
H82C H 0.367722 0.410322 0.755843 0.161 Uiso 0.776(17) 1 calc R U P D 1
C83 C 0.26916(16) 0.41463(16) 0.3710(3) 0.0424(8) Uani 1 1 d . . . . .
C84 C 0.23632(16) 0.39566(16) 0.3064(3) 0.0440(8) Uani 1 1 d . . . . .
C85 C 0.20278(18) 0.42506(17) 0.2593(3) 0.0516(10) Uani 1 1 d . . . . .
H85 H 0.179783 0.413612 0.214466 0.062 Uiso 1 1 calc R U . . .
C86 C 0.2020(2) 0.47030(18) 0.2760(3) 0.0572(11) Uani 1 1 d . . . . .
H86 H 0.178671 0.489602 0.242358 0.069 Uiso 1 1 calc R U . . .
C87 C 0.23470(19) 0.48846(18) 0.3410(3) 0.0557(11) Uani 1 1 d . . . . .
H87 H 0.233168 0.519795 0.352569 0.067 Uiso 1 1 calc R U . . .
C88 C 0.26989(18) 0.46021(17) 0.3895(3) 0.0477(9) Uani 1 1 d . . . . .
C89 C 0.23701(19) 0.34580(17) 0.2858(3) 0.0507(9) Uani 1 1 d . . . . .
H89 H 0.258098 0.329663 0.331855 0.061 Uiso 1 1 calc R U . . .
C90 C 0.1787(2) 0.3258(2) 0.2745(4) 0.0661(14) Uani 1 1 d . . . . .
H90A H 0.161430 0.328919 0.324956 0.099 Uiso 1 1 calc R U . . .
H90B H 0.180737 0.293733 0.260380 0.099 Uiso 1 1 calc R U . . .
H90C H 0.156871 0.341868 0.230855 0.099 Uiso 1 1 calc R U . . .
C91 C 0.2661(2) 0.3379(2) 0.2093(3) 0.0660(14) Uani 1 1 d . . . . .
H91A H 0.246840 0.354406 0.163761 0.099 Uiso 1 1 calc R U . . .
H91B H 0.266052 0.305621 0.196740 0.099 Uiso 1 1 calc R U . . .
H91C H 0.303982 0.348729 0.218485 0.099 Uiso 1 1 calc R U . . .
C92 C 0.3093(2) 0.48123(19) 0.4567(3) 0.0585(11) Uani 1 1 d . . . . .
H92 H 0.318715 0.457292 0.498238 0.070 Uiso 1 1 calc R U . . .
C93 C 0.3624(2) 0.4948(2) 0.4219(4) 0.0753(16) Uani 1 1 d . . . . .
H93A H 0.376167 0.469191 0.392544 0.113 Uiso 1 1 calc R U . . .
H93B H 0.389790 0.503589 0.466172 0.113 Uiso 1 1 calc R U . . .
H93C H 0.355171 0.520267 0.384709 0.113 Uiso 1 1 calc R U . . .
C94 C 0.2859(2) 0.5209(2) 0.4997(4) 0.0720(15) Uani 1 1 d . . . . .
H94A H 0.282149 0.546846 0.462974 0.108 Uiso 1 1 calc R U . . .
H94B H 0.310692 0.528672 0.547769 0.108 Uiso 1 1 calc R U . . .
H94C H 0.249931 0.512779 0.516129 0.108 Uiso 1 1 calc R U . . .
C95 C 0.16039(17) 0.39890(16) 0.7271(3) 0.0436(8) Uani 1 1 d . . . . .
C96 C 0.19905(18) 0.37178(17) 0.7717(3) 0.0489(9) Uani 1 1 d . . . . .
C97 C 0.2344(2) 0.39363(18) 0.8291(3) 0.0567(11) Uani 1 1 d . . . . .
H97 H 0.261354 0.376521 0.860831 0.068 Uiso 1 1 calc R U . . .
C98 C 0.2316(2) 0.43951(19) 0.8417(3) 0.0610(11) Uani 1 1 d . . . . .
H98 H 0.256261 0.453551 0.881815 0.073 Uiso 1 1 calc R U . . .
C99 C 0.1929(2) 0.46499(18) 0.7959(3) 0.0573(11) Uani 1 1 d . . . . .
H99 H 0.191305 0.496576 0.804975 0.069 Uiso 1 1 calc R U . . .
C100 C 0.15618(19) 0.44534(16) 0.7365(3) 0.0497(9) Uani 1 1 d . . . . .
C101 C 0.1995(2) 0.32093(18) 0.7656(4) 0.0592(11) Uani 1 1 d . . . . .
H101 H 0.177320 0.312092 0.714087 0.071 Uiso 1 1 calc R U . . .
C102 C 0.1717(3) 0.3009(2) 0.8372(5) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.191311 0.310978 0.888415 0.129 Uiso 1 1 calc R U . . .
H10B H 0.172556 0.267913 0.834415 0.129 Uiso 1 1 calc R U . . .
H10C H 0.133545 0.311199 0.834167 0.129 Uiso 1 1 calc R U . . .
C103 C 0.2566(2) 0.3009(2) 0.7648(4) 0.0677(14) Uani 1 1 d . . . . .
H10D H 0.275992 0.316495 0.724030 0.101 Uiso 1 1 calc R U . . .
H10E H 0.253629 0.268754 0.751480 0.101 Uiso 1 1 calc R U . . .
H10F H 0.276932 0.304664 0.818296 0.101 Uiso 1 1 calc R U . . .
C104 C 0.1129(2) 0.47351(18) 0.6894(4) 0.0593(10) Uani 1 1 d . . . . .
H104 H 0.093202 0.453729 0.647161 0.071 Uiso 1 1 calc R U . . .
C105 C 0.0710(2) 0.4900(2) 0.7448(5) 0.0819(18) Uani 1 1 d . . . . .
H10G H 0.057336 0.464333 0.774019 0.123 Uiso 1 1 calc R U . . .
H10H H 0.040451 0.504600 0.712250 0.123 Uiso 1 1 calc R U . . .
H10I H 0.088482 0.511754 0.783810 0.123 Uiso 1 1 calc R U . . .
C106 C 0.1383(2) 0.51278(19) 0.6456(4) 0.0659(13) Uani 1 1 d . . . . .
H10J H 0.157875 0.532817 0.685677 0.099 Uiso 1 1 calc R U . . .
H10K H 0.109252 0.529700 0.613962 0.099 Uiso 1 1 calc R U . . .
H10L H 0.164015 0.500858 0.609355 0.099 Uiso 1 1 calc R U . . .
C107 C 0.06917(15) 0.32281(15) 0.4855(3) 0.0392(7) Uani 1 1 d . . . . .
C108 C 0.06804(15) 0.27577(14) 0.4807(3) 0.0374(7) Uani 1 1 d . . . . .
C109 C 0.05289(16) 0.25683(17) 0.4052(3) 0.0453(9) Uani 1 1 d . . . . .
H109 H 0.050847 0.224954 0.399722 0.054 Uiso 1 1 calc R U . . .
C110 C 0.04076(17) 0.28384(19) 0.3378(3) 0.0545(10) Uani 1 1 d . . . . .
H110 H 0.030993 0.270361 0.286463 0.065 Uiso 1 1 calc R U . . .
C111 C 0.04272(18) 0.3302(2) 0.3446(3) 0.0569(10) Uani 1 1 d . . . . .
H111 H 0.034434 0.348225 0.297566 0.068 Uiso 1 1 calc R U . . .
C112 C 0.05653(16) 0.35117(17) 0.4187(3) 0.0487(8) Uani 1 1 d . . . . .
C113 C 0.08301(17) 0.24595(15) 0.5533(3) 0.0433(8) Uani 1 1 d . . . . .
H113 H 0.097213 0.265676 0.599600 0.052 Uiso 1 1 calc R U . . .
C114 C 0.12821(18) 0.21206(17) 0.5379(3) 0.0560(12) Uani 1 1 d . . . . .
H11A H 0.114171 0.190715 0.495682 0.084 Uiso 1 1 calc R U . . .
H11B H 0.139556 0.195582 0.587980 0.084 Uiso 1 1 calc R U . . .
H11C H 0.159732 0.228262 0.520141 0.084 Uiso 1 1 calc R U . . .
C115 C 0.03339(19) 0.22019(18) 0.5783(3) 0.0569(12) Uani 1 1 d . . . . .
H11D H 0.004936 0.241664 0.590392 0.085 Uiso 1 1 calc R U . . .
H11E H 0.044442 0.202062 0.626604 0.085 Uiso 1 1 calc R U . . .
H11F H 0.018977 0.200320 0.533973 0.085 Uiso 1 1 calc R U . . .
C116 C 0.05733(19) 0.40236(18) 0.4252(4) 0.0665(12) Uani 1 1 d D . . . .
H11G H 0.069731 0.406729 0.483966 0.080 Uiso 0.533(17) 1 calc R U P E 2
H116 H 0.088950 0.411834 0.464297 0.080 Uiso 0.467(17) 1 calc R U P E 1
C117 C 0.0005(4) 0.4227(6) 0.4194(9) 0.052(3) Uani 0.533(17) 1 d D . P E 2
H11H H -0.014567 0.424024 0.362404 0.078 Uiso 0.533(17) 1 calc R U P E 2
H11I H 0.002494 0.453248 0.442076 0.078 Uiso 0.533(17) 1 calc R U P E 2
H11J H -0.023271 0.404026 0.449813 0.078 Uiso 0.533(17) 1 calc R U P E 2
C118 C 0.0659(6) 0.4213(4) 0.3372(8) 0.075(4) Uani 0.467(17) 1 d D . P E 1
H11K H 0.095082 0.404247 0.314787 0.113 Uiso 0.467(17) 1 calc R U P E 1
H11L H 0.076028 0.453242 0.341214 0.113 Uiso 0.467(17) 1 calc R U P E 1
H11M H 0.031712 0.418001 0.301606 0.113 Uiso 0.467(17) 1 calc R U P E 1
C122 C 0.0980(5) 0.4277(4) 0.3875(10) 0.076(4) Uani 0.533(17) 1 d D . P E 2
H12A H 0.134636 0.416720 0.407405 0.114 Uiso 0.533(17) 1 calc R U P E 2
H12B H 0.094936 0.459690 0.400970 0.114 Uiso 0.533(17) 1 calc R U P E 2
H12C H 0.092207 0.423781 0.328635 0.114 Uiso 0.533(17) 1 calc R U P E 2
C121 C 0.0075(6) 0.4205(8) 0.4509(11) 0.066(4) Uani 0.467(17) 1 d D . P E 1
H12D H -0.023950 0.408073 0.416906 0.099 Uiso 0.467(17) 1 calc R U P E 1
H12E H 0.007726 0.453388 0.445647 0.099 Uiso 0.467(17) 1 calc R U P E 1
H12F H 0.004789 0.412263 0.507567 0.099 Uiso 0.467(17) 1 calc R U P E 1
C124 C 0.4421(7) 0.4121(6) 0.6143(13) 0.043(5) Uani 0.224(17) 1 d D . P D 2
H12G H 0.474629 0.398028 0.643003 0.064 Uiso 0.224(17) 1 calc R U P D 2
H12H H 0.443886 0.444856 0.622353 0.064 Uiso 0.224(17) 1 calc R U P D 2
H12I H 0.440803 0.405317 0.556363 0.064 Uiso 0.224(17) 1 calc R U P D 2
C123 C 0.3804(14) 0.4159(14) 0.7244(15) 0.074(8) Uani 0.224(17) 1 d D . P D 2
H12J H 0.351946 0.398179 0.747349 0.110 Uiso 0.224(17) 1 calc R U P D 2
H12K H 0.367259 0.446780 0.714168 0.110 Uiso 0.224(17) 1 calc R U P D 2
H12L H 0.413505 0.416467 0.762800 0.110 Uiso 0.224(17) 1 calc R U P D 2
Cl7 Cl 0.4336(3) 0.5463(2) 0.6669(6) 0.0905(18) Uani 0.70(3) 1 d D U P B 2
Cl8 Cl 0.4864(5) 0.5753(3) 0.5271(4) 0.109(2) Uani 0.70(3) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
-1 -2 1 0.0476
1 2 -1 0.0459
1 -1 2 0.1558
-1 1 -2 0.1802
1 -1 -1 0.2736
2 -1 2 0.1723
-2 1 -2 0.1878
11 4 6 0.1627
-11 -5 -7 0.1944
7 -15 -6 0.2821
-12 -12 0 0.1374
11 14 1 0.1110
2 -19 -1 0.2265
6 15 -5 0.0395
11 11 -6 0.0970
-9 -13 6 0.0574
5 16 -5 0.0518
-13 6 -4 0.1573
0 9 10 0.2016
7 16 -4 0.0329
10 13 -5 0.0610
-5 -17 4 0.1070
-9 -14 5 0.0526
9 9 -8 0.1093
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
Cl4 C119 Cl3 106.9(8) . . ?
Cl7 C119 Cl8 111.8(5) . . ?
Cl6 C120 Cl5 111.9(3) . . ?
C1 N1 C2 108.7(3) . . ?
C1 N1 C11 128.6(3) . . ?
C2 N1 C11 121.1(3) . . ?
C1 N2 C3 109.8(3) . . ?
C1 N2 C23 127.8(3) . . ?
C3 N2 C23 122.2(3) . . ?
C8 N3 C9 109.1(3) . . ?
C8 N3 C35 128.6(3) . . ?
C9 N3 C35 122.0(3) . . ?
C8 N4 C10 109.4(3) . . ?
C8 N4 C47 126.4(3) . . ?
C10 N4 C47 124.0(3) . . ?
N1 C1 C4 127.7(3) . . ?
N2 C1 N1 106.2(3) . . ?
N2 C1 C4 125.7(3) . . ?
C3 C2 N1 107.8(3) . . ?
C2 C3 N2 107.5(3) . . ?
C1 C4 C6 132.2(4) . . ?
C5 C4 C1 133.2(3) . . ?
C5 C4 C6 92.0(3) . . ?
O1 C5 C4 137.3(3) . . ?
O1 C5 C7 130.3(3) . . ?
C4 C5 C7 92.4(3) . . ?
O2 C6 C4 140.1(4) . . ?
O2 C6 C7 128.6(3) . . ?
C4 C6 C7 91.2(3) . . ?
C5 C7 C6 83.8(3) . . ?
C8 C7 C5 125.2(3) . . ?
C8 C7 C6 124.3(3) . . ?
N3 C8 N4 106.9(3) . . ?
N3 C8 C7 130.5(3) . . ?
N4 C8 C7 122.6(3) . . ?
C10 C9 N3 107.7(3) . . ?
C9 C10 N4 107.0(3) . . ?
C12 C11 N1 119.2(3) . . ?
C16 C11 N1 116.9(3) . . ?
C16 C11 C12 123.5(3) . . ?
C11 C12 C17 122.0(3) . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 C17 120.9(4) . . ?
C14 C13 C12 121.0(4) . . ?
C15 C14 C13 120.5(4) . . ?
C14 C15 C16 121.9(4) . . ?
C11 C16 C20 122.7(4) . . ?
C15 C16 C11 116.0(4) . . ?
C15 C16 C20 121.2(4) . . ?
C12 C17 C18 112.2(3) . . ?
C12 C17 C19 109.9(3) . . ?
C18 C17 C19 110.1(4) . . ?
C16 C20 C21 112.9(4) . . ?
C16 C20 C22 111.4(4) . . ?
C21 C20 C22 109.8(4) . . ?
C24 C23 N2 118.0(4) . . ?
C28 C23 N2 118.2(3) . . ?
C28 C23 C24 123.5(4) . . ?
C23 C24 C25 116.1(4) . . ?
C23 C24 C29 122.9(4) . . ?
C25 C24 C29 120.9(4) . . ?
C26 C25 C24 122.1(4) . . ?
C25 C26 C27 119.4(4) . . ?
C26 C27 C28 121.4(4) . . ?
C23 C28 C27 117.5(4) . . ?
C23 C28 C32 122.6(4) . . ?
C27 C28 C32 119.8(4) . . ?
C24 C29 C30 112.3(4) . . ?
C24 C29 C31 110.6(4) . . ?
C30 C29 C31 111.2(4) . . ?
C28 C32 C33 109.8(4) . . ?
C34 C32 C28 112.9(5) . . ?
C34 C32 C33 111.9(5) . . ?
C36 C35 N3 118.2(4) . . ?
C40 C35 N3 118.1(3) . . ?
C40 C35 C36 123.3(4) . . ?
C35 C36 C41 122.3(4) . . ?
C37 C36 C35 116.3(4) . . ?
C37 C36 C41 121.3(4) . . ?
C38 C37 C36 121.7(4) . . ?
C37 C38 C39 120.7(4) . . ?
C40 C39 C38 120.8(4) . . ?
C35 C40 C44 122.0(4) . . ?
C39 C40 C35 117.2(4) . . ?
C39 C40 C44 120.8(4) . . ?
C36 C41 C42 109.8(4) . . ?
C36 C41 C43 111.6(3) . . ?
C43 C41 C42 111.1(4) . . ?
C45 C44 C40 111.0(4) . . ?
C45 C44 C46 109.1(4) . . ?
C46 C44 C40 112.9(4) . . ?
C48 C47 N4 119.1(3) . . ?
C48 C47 C52 123.9(4) . . ?
C52 C47 N4 117.0(4) . . ?
C47 C48 C49 118.1(4) . . ?
C47 C48 C53 122.4(4) . . ?
C49 C48 C53 119.5(4) . . ?
C50 C49 C48 120.7(4) . . ?
C51 C50 C49 119.9(4) . . ?
C50 C51 C52 122.5(4) . . ?
C47 C52 C56 122.4(4) . . ?
C51 C52 C47 114.8(4) . . ?
C51 C52 C56 122.7(4) . . ?
C54 C53 C48 110.2(4) . . ?
C54 C53 C55 111.4(4) . . ?
C55 C53 C48 111.1(3) . . ?
C52 C56 C57 111.5(4) . . ?
C52 C56 C58 112.5(4) . . ?
C57 C56 C58 108.9(4) . . ?
C59 N5 C60 109.4(3) . . ?
C59 N5 C71 125.3(3) . . ?
C60 N5 C71 125.3(3) . . ?
C59 N6 C61 109.5(3) . . ?
C59 N6 C83 128.5(3) . . ?
C61 N6 C83 122.0(3) . . ?
C68 N7 C69 110.1(3) . . ?
C68 N7 C95 127.2(3) . . ?
C69 N7 C95 122.6(4) . . ?
C68 N8 C70 109.1(4) . . ?
C68 N8 C107 126.9(3) . . ?
C70 N8 C107 124.0(3) . . ?
N5 C59 C62 122.5(4) . . ?
N6 C59 N5 106.7(3) . . ?
N6 C59 C62 130.5(3) . . ?
C61 C60 N5 107.0(3) . . ?
C60 C61 N6 107.5(4) . . ?
C59 C62 C63 131.2(4) . . ?
C59 C62 C64 125.9(4) . . ?
C59 C62 C66 120.4(9) . . ?
C64 C62 C63 85.4(4) . . ?
C65 C62 C59 134.6(9) . . ?
C65 C62 C66 90.4(12) . . ?
O3 C63 C62 132.5(5) . . ?
O3 C63 C67 138.4(5) . . ?
C67 C63 C62 89.1(4) . . ?
O4 C64 C62 130.7(5) . . ?
O4 C64 C67 137.1(5) . . ?
C67 C64 C62 92.2(4) . . ?
O6 C65 C62 132.3(16) . . ?
O6 C65 C67 134.8(14) . . ?
C62 C65 C67 91.6(12) . . ?
O5 C66 C62 144.0(18) . . ?
O5 C66 C67 124.7(17) . . ?
C67 C66 C62 90.9(13) . . ?
C64 C67 C63 92.7(4) . . ?
C64 C67 C68 133.0(4) . . ?
C66 C67 C65 86.3(12) . . ?
C66 C67 C68 141.2(10) . . ?
C68 C67 C63 130.5(4) . . ?
C68 C67 C65 129.8(8) . . ?
N7 C68 N8 106.5(3) . . ?
N7 C68 C67 126.4(4) . . ?
N8 C68 C67 127.0(4) . . ?
C70 C69 N7 106.3(4) . . ?
C69 C70 N8 107.9(3) . . ?
C72 C71 N5 118.6(4) . . ?
C72 C71 C76 123.9(4) . . ?
C76 C71 N5 117.4(4) . . ?
C71 C72 C77 123.1(4) . . ?
C73 C72 C71 116.9(4) . . ?
C73 C72 C77 120.0(4) . . ?
C74 C73 C72 121.2(4) . . ?
C75 C74 C73 120.5(4) . . ?
C74 C75 C76 121.2(4) . . ?
C71 C76 C80 123.0(4) . . ?
C75 C76 C71 116.2(4) . . ?
C75 C76 C80 120.7(4) . . ?
C72 C77 C78 111.8(4) . . ?
C72 C77 C79 110.5(4) . . ?
C79 C77 C78 110.5(4) . . ?
C76 C80 C81 112.0(5) . . ?
C76 C80 C123 113.3(17) . . ?
C82 C80 C76 113.7(7) . . ?
C82 C80 C81 109.3(6) . . ?
C124 C80 C76 114.2(8) . . ?
C124 C80 C123 114.7(13) . . ?
C84 C83 N6 117.4(4) . . ?
C88 C83 N6 118.2(4) . . ?
C88 C83 C84 123.9(4) . . ?
C83 C84 C89 123.2(4) . . ?
C85 C84 C83 116.4(4) . . ?
C85 C84 C89 120.4(4) . . ?
C86 C85 C84 121.4(5) . . ?
C85 C86 C87 121.2(5) . . ?
C86 C87 C88 119.4(5) . . ?
C83 C88 C87 117.6(5) . . ?
C83 C88 C92 123.4(4) . . ?
C87 C88 C92 118.9(5) . . ?
C84 C89 C90 111.8(4) . . ?
C84 C89 C91 110.5(4) . . ?
C91 C89 C90 110.0(5) . . ?
C93 C92 C88 109.3(4) . . ?
C94 C92 C88 114.7(4) . . ?
C94 C92 C93 110.4(5) . . ?
C96 C95 N7 117.7(4) . . ?
C100 C95 N7 117.9(4) . . ?
C100 C95 C96 124.3(4) . . ?
C95 C96 C101 123.1(4) . . ?
C97 C96 C95 116.1(5) . . ?
C97 C96 C101 120.4(5) . . ?
C98 C97 C96 122.0(5) . . ?
C97 C98 C99 119.9(5) . . ?
C98 C99 C100 121.4(5) . . ?
C95 C100 C99 116.3(5) . . ?
C95 C100 C104 123.2(4) . . ?
C99 C100 C104 120.4(5) . . ?
C96 C101 C102 108.9(5) . . ?
C96 C101 C103 113.7(4) . . ?
C103 C101 C102 109.5(5) . . ?
C100 C104 C105 110.3(5) . . ?
C100 C104 C106 111.5(4) . . ?
C105 C104 C106 111.8(5) . . ?
C108 C107 N8 117.4(4) . . ?
C108 C107 C112 123.6(4) . . ?
C112 C107 N8 118.9(4) . . ?
C107 C108 C113 122.6(4) . . ?
C109 C108 C107 117.1(4) . . ?
C109 C108 C113 120.3(4) . . ?
C110 C109 C108 120.7(5) . . ?
C111 C110 C109 120.6(5) . . ?
C110 C111 C112 121.4(5) . . ?
C107 C112 C116 122.8(5) . . ?
C111 C112 C107 116.6(5) . . ?
C111 C112 C116 120.6(5) . . ?
C108 C113 C114 111.9(4) . . ?
C108 C113 C115 111.9(4) . . ?
C115 C113 C114 109.0(4) . . ?
C112 C116 C118 106.7(7) . . ?
C117 C116 C112 112.8(8) . . ?
C122 C116 C112 119.6(7) . . ?
C122 C116 C117 116.0(8) . . ?
C121 C116 C112 112.8(11) . . ?
C121 C116 C118 109.4(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
Cl3 C119 1.785(12) . ?
Cl4 C119 1.756(11) . ?
C119 Cl7 1.741(6) . ?
C119 Cl8 1.758(8) . ?
Cl5 C120 1.759(6) . ?
Cl6 C120 1.759(6) . ?
O1 C5 1.224(5) . ?
O2 C6 1.204(5) . ?
N1 C1 1.357(5) . ?
N1 C2 1.395(5) . ?
N1 C11 1.451(5) . ?
N2 C1 1.353(5) . ?
N2 C3 1.378(5) . ?
N2 C23 1.453(5) . ?
N3 C8 1.341(5) . ?
N3 C9 1.387(5) . ?
N3 C35 1.443(5) . ?
N4 C8 1.349(5) . ?
N4 C10 1.383(5) . ?
N4 C47 1.448(5) . ?
C1 C4 1.433(5) . ?
C2 C3 1.325(6) . ?
C4 C5 1.426(5) . ?
C4 C6 1.456(5) . ?
C5 C7 1.552(5) . ?
C6 C7 1.553(6) . ?
C7 C8 1.478(5) . ?
C9 C10 1.335(6) . ?
C11 C12 1.406(6) . ?
C11 C16 1.401(5) . ?
C12 C13 1.394(5) . ?
C12 C17 1.519(5) . ?
C13 C14 1.377(6) . ?
C14 C15 1.373(6) . ?
C15 C16 1.400(6) . ?
C16 C20 1.509(6) . ?
C17 C18 1.530(6) . ?
C17 C19 1.533(6) . ?
C20 C21 1.528(7) . ?
C20 C22 1.530(6) . ?
C23 C24 1.394(6) . ?
C23 C28 1.382(6) . ?
C24 C25 1.400(6) . ?
C24 C29 1.495(6) . ?
C25 C26 1.372(7) . ?
C26 C27 1.380(7) . ?
C27 C28 1.388(6) . ?
C28 C32 1.532(6) . ?
C29 C30 1.525(6) . ?
C29 C31 1.531(6) . ?
C32 C33 1.546(7) . ?
C32 C34 1.526(7) . ?
C35 C36 1.400(6) . ?
C35 C40 1.387(6) . ?
C36 C37 1.386(6) . ?
C36 C41 1.528(6) . ?
C37 C38 1.353(7) . ?
C38 C39 1.381(7) . ?
C39 C40 1.381(6) . ?
C40 C44 1.537(6) . ?
C41 C42 1.531(6) . ?
C41 C43 1.531(6) . ?
C44 C45 1.530(6) . ?
C44 C46 1.532(7) . ?
C47 C48 1.379(6) . ?
C47 C52 1.418(6) . ?
C48 C49 1.391(6) . ?
C48 C53 1.529(6) . ?
C49 C50 1.384(6) . ?
C50 C51 1.379(7) . ?
C51 C52 1.406(6) . ?
C52 C56 1.509(7) . ?
C53 C54 1.527(6) . ?
C53 C55 1.527(6) . ?
C56 C57 1.532(6) . ?
C56 C58 1.533(7) . ?
O3 C63 1.203(8) . ?
O4 C64 1.210(7) . ?
O5 C66 1.22(3) . ?
O6 C65 1.23(2) . ?
N5 C59 1.346(5) . ?
N5 C60 1.380(5) . ?
N5 C71 1.448(5) . ?
N6 C59 1.342(5) . ?
N6 C61 1.374(5) . ?
N6 C83 1.453(5) . ?
N7 C68 1.346(6) . ?
N7 C69 1.387(5) . ?
N7 C95 1.452(6) . ?
N8 C68 1.352(5) . ?
N8 C70 1.384(5) . ?
N8 C107 1.437(6) . ?
C59 C62 1.469(5) . ?
C60 C61 1.340(6) . ?
C62 C63 1.549(7) . ?
C62 C64 1.537(7) . ?
C62 C65 1.308(19) . ?
C62 C66 1.60(2) . ?
C63 C67 1.480(7) . ?
C64 C67 1.410(7) . ?
C65 C67 1.64(2) . ?
C66 C67 1.38(2) . ?
C67 C68 1.435(5) . ?
C69 C70 1.345(7) . ?
C71 C72 1.394(6) . ?
C71 C76 1.407(6) . ?
C72 C73 1.388(6) . ?
C72 C77 1.516(6) . ?
C73 C74 1.386(6) . ?
C74 C75 1.379(7) . ?
C75 C76 1.400(6) . ?
C76 C80 1.513(7) . ?
C77 C78 1.521(7) . ?
C77 C79 1.521(6) . ?
C80 C81 1.541(8) . ?
C80 C82 1.498(9) . ?
C80 C124 1.443(13) . ?
C80 C123 1.513(14) . ?
C83 C84 1.392(7) . ?
C83 C88 1.386(7) . ?
C84 C85 1.385(6) . ?
C84 C89 1.517(7) . ?
C85 C86 1.370(7) . ?
C86 C87 1.387(7) . ?
C87 C88 1.397(7) . ?
C88 C92 1.532(7) . ?
C89 C90 1.543(7) . ?
C89 C91 1.535(7) . ?
C92 C93 1.531(7) . ?
C92 C94 1.516(8) . ?
C95 C96 1.398(7) . ?
C95 C100 1.390(7) . ?
C96 C97 1.382(7) . ?
C96 C101 1.511(7) . ?
C97 C98 1.379(8) . ?
C98 C99 1.379(8) . ?
C99 C100 1.394(7) . ?
C100 C104 1.506(7) . ?
C101 C102 1.546(8) . ?
C101 C103 1.522(7) . ?
C104 C105 1.525(8) . ?
C104 C106 1.537(8) . ?
C107 C108 1.397(6) . ?
C107 C112 1.400(6) . ?
C108 C109 1.389(6) . ?
C108 C113 1.508(6) . ?
C109 C110 1.382(7) . ?
C110 C111 1.381(8) . ?
C111 C112 1.388(7) . ?
C112 C116 1.521(7) . ?
C113 C114 1.536(6) . ?
C113 C115 1.529(6) . ?
C116 C117 1.513(9) . ?
C116 C118 1.597(11) . ?
C116 C122 1.440(10) . ?
C116 C121 1.437(11) . ?
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 C5 C7 C6 -174.8(4) . . . . ?
O1 C5 C7 C8 -46.8(6) . . . . ?
O2 C6 C7 C5 176.1(4) . . . . ?
O2 C6 C7 C8 47.3(6) . . . . ?
N1 C1 C4 C5 24.3(7) . . . . ?
N1 C1 C4 C6 -179.5(4) . . . . ?
N1 C2 C3 N2 -0.1(4) . . . . ?
N1 C11 C12 C13 -173.3(3) . . . . ?
N1 C11 C12 C17 3.7(5) . . . . ?
N1 C11 C16 C15 174.9(3) . . . . ?
N1 C11 C16 C20 -2.5(5) . . . . ?
N2 C1 C4 C5 -147.2(4) . . . . ?
N2 C1 C4 C6 9.1(7) . . . . ?
N2 C23 C24 C25 175.1(3) . . . . ?
N2 C23 C24 C29 -2.7(6) . . . . ?
N2 C23 C28 C27 -175.6(4) . . . . ?
N2 C23 C28 C32 7.4(6) . . . . ?
N3 C9 C10 N4 0.0(5) . . . . ?
N3 C35 C36 C37 172.6(3) . . . . ?
N3 C35 C36 C41 -5.0(6) . . . . ?
N3 C35 C40 C39 -174.3(3) . . . . ?
N3 C35 C40 C44 2.5(6) . . . . ?
N4 C47 C48 C49 -175.1(3) . . . . ?
N4 C47 C48 C53 5.0(5) . . . . ?
N4 C47 C52 C51 176.7(3) . . . . ?
N4 C47 C52 C56 -2.2(5) . . . . ?
C1 N1 C2 C3 -0.6(4) . . . . ?
C1 N1 C11 C12 -109.9(4) . . . . ?
C1 N1 C11 C16 76.3(5) . . . . ?
C1 N2 C3 C2 0.8(4) . . . . ?
C1 N2 C23 C24 92.9(5) . . . . ?
C1 N2 C23 C28 -93.0(5) . . . . ?
C1 C4 C5 O1 -22.9(8) . . . . ?
C1 C4 C5 C7 156.9(4) . . . . ?
C1 C4 C6 O2 21.1(9) . . . . ?
C1 C4 C6 C7 -157.2(4) . . . . ?
C2 N1 C1 N2 1.1(4) . . . . ?
C2 N1 C1 C4 -171.7(4) . . . . ?
C2 N1 C11 C12 86.0(4) . . . . ?
C2 N1 C11 C16 -87.7(4) . . . . ?
C3 N2 C1 N1 -1.2(4) . . . . ?
C3 N2 C1 C4 171.8(4) . . . . ?
C3 N2 C23 C24 -92.9(4) . . . . ?
C3 N2 C23 C28 81.2(5) . . . . ?
C4 C5 C7 C6 5.4(3) . . . . ?
C4 C5 C7 C8 133.4(4) . . . . ?
C4 C6 C7 C5 -5.3(3) . . . . ?
C4 C6 C7 C8 -134.1(4) . . . . ?
C5 C4 C6 O2 -176.0(6) . . . . ?
C5 C4 C6 C7 5.7(3) . . . . ?
C5 C7 C8 N3 -60.5(6) . . . . ?
C5 C7 C8 N4 119.2(4) . . . . ?
C6 C4 C5 O1 174.5(5) . . . . ?
C6 C4 C5 C7 -5.7(3) . . . . ?
C6 C7 C8 N3 48.1(6) . . . . ?
C6 C7 C8 N4 -132.1(4) . . . . ?
C8 N3 C9 C10 0.5(4) . . . . ?
C8 N3 C35 C36 99.4(5) . . . . ?
C8 N3 C35 C40 -88.4(5) . . . . ?
C8 N4 C10 C9 -0.5(5) . . . . ?
C8 N4 C47 C48 -106.8(4) . . . . ?
C8 N4 C47 C52 75.8(5) . . . . ?
C9 N3 C8 N4 -0.8(4) . . . . ?
C9 N3 C8 C7 179.0(4) . . . . ?
C9 N3 C35 C36 -88.7(5) . . . . ?
C9 N3 C35 C40 83.6(5) . . . . ?
C10 N4 C8 N3 0.8(4) . . . . ?
C10 N4 C8 C7 -179.0(3) . . . . ?
C10 N4 C47 C48 79.0(5) . . . . ?
C10 N4 C47 C52 -98.4(4) . . . . ?
C11 N1 C1 N2 -164.5(3) . . . . ?
C11 N1 C1 C4 22.7(6) . . . . ?
C11 N1 C2 C3 166.3(4) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C11 C12 C17 C18 134.7(4) . . . . ?
C11 C12 C17 C19 -102.4(4) . . . . ?
C11 C16 C20 C21 -141.1(4) . . . . ?
C11 C16 C20 C22 94.9(4) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
C12 C11 C16 C20 -176.0(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C12 C17 C18 -48.4(5) . . . . ?
C13 C12 C17 C19 74.5(4) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 C11 -2.0(5) . . . . ?
C14 C15 C16 C20 175.4(4) . . . . ?
C15 C16 C20 C21 41.6(5) . . . . ?
C15 C16 C20 C22 -82.4(5) . . . . ?
C16 C11 C12 C13 0.0(5) . . . . ?
C16 C11 C12 C17 177.0(3) . . . . ?
C17 C12 C13 C14 -178.0(3) . . . . ?
C23 N2 C1 N1 173.6(3) . . . . ?
C23 N2 C1 C4 -13.5(6) . . . . ?
C23 N2 C3 C2 -174.3(4) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C23 C24 C29 C30 -123.7(4) . . . . ?
C23 C24 C29 C31 111.5(4) . . . . ?
C23 C28 C32 C33 97.0(5) . . . . ?
C23 C28 C32 C34 -137.4(5) . . . . ?
C24 C23 C28 C27 -1.9(6) . . . . ?
C24 C23 C28 C32 -178.9(4) . . . . ?
C24 C25 C26 C27 1.6(7) . . . . ?
C25 C24 C29 C30 58.6(5) . . . . ?
C25 C24 C29 C31 -66.2(5) . . . . ?
C25 C26 C27 C28 -2.2(7) . . . . ?
C26 C27 C28 C23 2.3(6) . . . . ?
C26 C27 C28 C32 179.4(4) . . . . ?
C27 C28 C32 C33 -79.9(5) . . . . ?
C27 C28 C32 C34 45.7(7) . . . . ?
C28 C23 C24 C25 1.4(6) . . . . ?
C28 C23 C24 C29 -176.4(4) . . . . ?
C29 C24 C25 C26 176.7(4) . . . . ?
C35 N3 C8 N4 172.0(4) . . . . ?
C35 N3 C8 C7 -8.2(7) . . . . ?
C35 N3 C9 C10 -172.9(4) . . . . ?
C35 C36 C37 C38 0.9(6) . . . . ?
C35 C36 C41 C42 105.3(5) . . . . ?
C35 C36 C41 C43 -131.0(4) . . . . ?
C35 C40 C44 C45 -92.9(5) . . . . ?
C35 C40 C44 C46 144.2(4) . . . . ?
C36 C35 C40 C39 -2.5(6) . . . . ?
C36 C35 C40 C44 174.4(4) . . . . ?
C36 C37 C38 C39 -0.9(7) . . . . ?
C37 C36 C41 C42 -72.2(5) . . . . ?
C37 C36 C41 C43 51.5(5) . . . . ?
C37 C38 C39 C40 -0.8(7) . . . . ?
C38 C39 C40 C35 2.4(6) . . . . ?
C38 C39 C40 C44 -174.4(4) . . . . ?
C39 C40 C44 C45 83.8(5) . . . . ?
C39 C40 C44 C46 -39.1(6) . . . . ?
C40 C35 C36 C37 0.8(6) . . . . ?
C40 C35 C36 C41 -176.8(4) . . . . ?
C41 C36 C37 C38 178.6(4) . . . . ?
C47 N4 C8 N3 -174.1(4) . . . . ?
C47 N4 C8 C7 6.1(6) . . . . ?
C47 N4 C10 C9 174.5(4) . . . . ?
C47 C48 C49 C50 -1.5(5) . . . . ?
C47 C48 C53 C54 118.7(4) . . . . ?
C47 C48 C53 C55 -117.3(5) . . . . ?
C47 C52 C56 C57 80.9(5) . . . . ?
C47 C52 C56 C58 -156.3(4) . . . . ?
C48 C47 C52 C51 -0.6(5) . . . . ?
C48 C47 C52 C56 -179.6(4) . . . . ?
C48 C49 C50 C51 -0.6(6) . . . . ?
C49 C48 C53 C54 -61.1(5) . . . . ?
C49 C48 C53 C55 62.9(5) . . . . ?
C49 C50 C51 C52 2.3(6) . . . . ?
C50 C51 C52 C47 -1.6(6) . . . . ?
C50 C51 C52 C56 177.3(4) . . . . ?
C51 C52 C56 C57 -97.9(5) . . . . ?
C51 C52 C56 C58 24.8(5) . . . . ?
C52 C47 C48 C49 2.2(5) . . . . ?
C52 C47 C48 C53 -177.7(3) . . . . ?
C53 C48 C49 C50 178.3(4) . . . . ?
O3 C63 C67 C64 170.9(9) . . . . ?
O3 C63 C67 C68 -29.4(12) . . . . ?
O4 C64 C67 C63 -172.9(8) . . . . ?
O4 C64 C67 C68 28.2(12) . . . . ?
O5 C66 C67 C65 180(3) . . . . ?
O5 C66 C67 C68 -19(4) . . . . ?
O6 C65 C67 C66 175(3) . . . . ?
O6 C65 C67 C68 10(3) . . . . ?
N5 C59 C62 C63 133.3(5) . . . . ?
N5 C59 C62 C64 -106.7(5) . . . . ?
N5 C59 C62 C65 -72.6(15) . . . . ?
N5 C59 C62 C66 161.4(11) . . . . ?
N5 C60 C61 N6 0.1(5) . . . . ?
N5 C71 C72 C73 179.5(3) . . . . ?
N5 C71 C72 C77 -0.4(5) . . . . ?
N5 C71 C76 C75 179.8(3) . . . . ?
N5 C71 C76 C80 -0.5(5) . . . . ?
N6 C59 C62 C63 -53.3(7) . . . . ?
N6 C59 C62 C64 66.7(7) . . . . ?
N6 C59 C62 C65 100.8(15) . . . . ?
N6 C59 C62 C66 -25.2(12) . . . . ?
N6 C83 C84 C85 -172.1(4) . . . . ?
N6 C83 C84 C89 6.7(6) . . . . ?
N6 C83 C88 C87 173.0(4) . . . . ?
N6 C83 C88 C92 -3.4(6) . . . . ?
N7 C69 C70 N8 -0.3(5) . . . . ?
N7 C95 C96 C97 -176.6(4) . . . . ?
N7 C95 C96 C101 -3.0(6) . . . . ?
N7 C95 C100 C99 176.2(4) . . . . ?
N7 C95 C100 C104 -0.6(7) . . . . ?
N8 C107 C108 C109 175.6(3) . . . . ?
N8 C107 C108 C113 -5.1(5) . . . . ?
N8 C107 C112 C111 -176.7(4) . . . . ?
N8 C107 C112 C116 3.0(6) . . . . ?
C59 N5 C60 C61 0.4(5) . . . . ?
C59 N5 C71 C72 103.2(4) . . . . ?
C59 N5 C71 C76 -77.6(5) . . . . ?
C59 N6 C61 C60 -0.6(5) . . . . ?
C59 N6 C83 C84 -101.2(5) . . . . ?
C59 N6 C83 C88 86.5(6) . . . . ?
C59 C62 C63 O3 -36.4(11) . . . . ?
C59 C62 C63 C67 141.1(5) . . . . ?
C59 C62 C64 O4 34.1(9) . . . . ?
C59 C62 C64 C67 -145.3(4) . . . . ?
C59 C62 C65 O6 50(3) . . . . ?
C59 C62 C65 C67 -142.2(7) . . . . ?
C59 C62 C66 O5 -36(4) . . . . ?
C59 C62 C66 C67 152.5(7) . . . . ?
C60 N5 C59 N6 -0.7(5) . . . . ?
C60 N5 C59 C62 174.0(4) . . . . ?
C60 N5 C71 C72 -80.6(5) . . . . ?
C60 N5 C71 C76 98.6(5) . . . . ?
C61 N6 C59 N5 0.8(5) . . . . ?
C61 N6 C59 C62 -173.4(4) . . . . ?
C61 N6 C83 C84 79.9(5) . . . . ?
C61 N6 C83 C88 -92.5(5) . . . . ?
C62 C63 C67 C64 -6.4(4) . . . . ?
C62 C63 C67 C68 153.4(5) . . . . ?
C62 C64 C67 C63 6.4(4) . . . . ?
C62 C64 C67 C68 -152.5(5) . . . . ?
C62 C65 C67 C66 7.5(13) . . . . ?
C62 C65 C67 C68 -157.1(6) . . . . ?
C62 C66 C67 C65 -6.1(11) . . . . ?
C62 C66 C67 C68 154.8(9) . . . . ?
C63 C62 C64 O4 173.3(8) . . . . ?
C63 C62 C64 C67 -6.1(4) . . . . ?
C63 C67 C68 N7 -23.3(8) . . . . ?
C63 C67 C68 N8 161.3(5) . . . . ?
C64 C62 C63 O3 -171.7(8) . . . . ?
C64 C62 C63 C67 5.8(4) . . . . ?
C64 C67 C68 N7 128.5(6) . . . . ?
C64 C67 C68 N8 -47.0(8) . . . . ?
C65 C62 C66 O5 179(4) . . . . ?
C65 C62 C66 C67 7.6(14) . . . . ?
C65 C67 C68 N7 94.7(11) . . . . ?
C65 C67 C68 N8 -80.7(11) . . . . ?
C66 C62 C65 O6 -174(3) . . . . ?
C66 C62 C65 C67 -6.4(11) . . . . ?
C66 C67 C68 N7 -60.1(19) . . . . ?
C66 C67 C68 N8 124.5(18) . . . . ?
C68 N7 C69 C70 -0.3(6) . . . . ?
C68 N7 C95 C96 -80.7(6) . . . . ?
C68 N7 C95 C100 101.7(5) . . . . ?
C68 N8 C70 C69 0.7(5) . . . . ?
C68 N8 C107 C108 106.2(5) . . . . ?
C68 N8 C107 C112 -77.3(5) . . . . ?
C69 N7 C68 N8 0.8(5) . . . . ?
C69 N7 C68 C67 -175.4(4) . . . . ?
C69 N7 C95 C96 95.7(5) . . . . ?
C69 N7 C95 C100 -81.8(6) . . . . ?
C70 N8 C68 N7 -0.9(5) . . . . ?
C70 N8 C68 C67 175.2(4) . . . . ?
C70 N8 C107 C108 -73.5(5) . . . . ?
C70 N8 C107 C112 102.9(5) . . . . ?
C71 N5 C59 N6 175.9(4) . . . . ?
C71 N5 C59 C62 -9.3(6) . . . . ?
C71 N5 C60 C61 -176.3(4) . . . . ?
C71 C72 C73 C74 0.4(6) . . . . ?
C71 C72 C77 C78 -127.3(4) . . . . ?
C71 C72 C77 C79 109.2(5) . . . . ?
C71 C76 C80 C81 -119.8(6) . . . . ?
C71 C76 C80 C82 115.7(9) . . . . ?
C71 C76 C80 C124 -81.0(11) . . . . ?
C71 C76 C80 C123 145.2(16) . . . . ?
C72 C71 C76 C75 -1.1(6) . . . . ?
C72 C71 C76 C80 178.6(4) . . . . ?
C72 C73 C74 C75 -0.6(6) . . . . ?
C73 C72 C77 C78 52.7(5) . . . . ?
C73 C72 C77 C79 -70.8(5) . . . . ?
C73 C74 C75 C76 -0.1(6) . . . . ?
C74 C75 C76 C71 0.9(6) . . . . ?
C74 C75 C76 C80 -178.8(4) . . . . ?
C75 C76 C80 C81 59.9(7) . . . . ?
C75 C76 C80 C82 -64.6(9) . . . . ?
C75 C76 C80 C124 98.6(11) . . . . ?
C75 C76 C80 C123 -35.1(16) . . . . ?
C76 C71 C72 C73 0.4(6) . . . . ?
C76 C71 C72 C77 -179.6(4) . . . . ?
C77 C72 C73 C74 -179.6(4) . . . . ?
C83 N6 C59 N5 -178.3(4) . . . . ?
C83 N6 C59 C62 7.5(7) . . . . ?
C83 N6 C61 C60 178.6(4) . . . . ?
C83 C84 C85 C86 -0.3(7) . . . . ?
C83 C84 C89 C90 130.4(5) . . . . ?
C83 C84 C89 C91 -106.7(5) . . . . ?
C83 C88 C92 C93 88.8(6) . . . . ?
C83 C88 C92 C94 -146.6(5) . . . . ?
C84 C83 C88 C87 1.2(7) . . . . ?
C84 C83 C88 C92 -175.3(4) . . . . ?
C84 C85 C86 C87 -0.3(8) . . . . ?
C85 C84 C89 C90 -50.9(6) . . . . ?
C85 C84 C89 C91 72.1(5) . . . . ?
C85 C86 C87 C88 1.3(8) . . . . ?
C86 C87 C88 C83 -1.7(7) . . . . ?
C86 C87 C88 C92 174.9(5) . . . . ?
C87 C88 C92 C93 -87.7(6) . . . . ?
C87 C88 C92 C94 36.9(7) . . . . ?
C88 C83 C84 C85 -0.2(6) . . . . ?
C88 C83 C84 C89 178.6(4) . . . . ?
C89 C84 C85 C86 -179.1(4) . . . . ?
C95 N7 C68 N8 177.6(4) . . . . ?
C95 N7 C68 C67 1.4(7) . . . . ?
C95 N7 C69 C70 -177.3(4) . . . . ?
C95 C96 C97 C98 0.1(7) . . . . ?
C95 C96 C101 C102 -98.9(6) . . . . ?
C95 C96 C101 C103 138.7(5) . . . . ?
C95 C100 C104 C105 109.1(5) . . . . ?
C95 C100 C104 C106 -126.0(5) . . . . ?
C96 C95 C100 C99 -1.2(7) . . . . ?
C96 C95 C100 C104 -177.9(5) . . . . ?
C96 C97 C98 C99 -0.4(8) . . . . ?
C97 C96 C101 C102 74.4(6) . . . . ?
C97 C96 C101 C103 -48.0(7) . . . . ?
C97 C98 C99 C100 0.0(8) . . . . ?
C98 C99 C100 C95 0.8(7) . . . . ?
C98 C99 C100 C104 177.6(5) . . . . ?
C99 C100 C104 C105 -67.5(6) . . . . ?
C99 C100 C104 C106 57.3(7) . . . . ?
C100 C95 C96 C97 0.7(7) . . . . ?
C100 C95 C96 C101 174.3(4) . . . . ?
C101 C96 C97 C98 -173.7(5) . . . . ?
C107 N8 C68 N7 179.3(4) . . . . ?
C107 N8 C68 C67 -4.6(7) . . . . ?
C107 N8 C70 C69 -179.5(4) . . . . ?
C107 C108 C109 C110 1.4(6) . . . . ?
C107 C108 C113 C114 -125.2(4) . . . . ?
C107 C108 C113 C115 112.1(5) . . . . ?
C107 C112 C116 C117 -105.7(8) . . . . ?
C107 C112 C116 C118 156.7(7) . . . . ?
C107 C112 C116 C122 112.5(9) . . . . ?
C107 C112 C116 C121 -83.1(10) . . . . ?
C108 C107 C112 C111 -0.5(6) . . . . ?
C108 C107 C112 C116 179.3(4) . . . . ?
C108 C109 C110 C111 -0.9(6) . . . . ?
C109 C108 C113 C114 54.1(5) . . . . ?
C109 C108 C113 C115 -68.5(5) . . . . ?
C109 C110 C111 C112 -0.3(7) . . . . ?
C110 C111 C112 C107 1.0(6) . . . . ?
C110 C111 C112 C116 -178.7(4) . . . . ?
C111 C112 C116 C117 74.1(8) . . . . ?
C111 C112 C116 C118 -23.5(8) . . . . ?
C111 C112 C116 C122 -67.7(10) . . . . ?
C111 C112 C116 C121 96.7(10) . . . . ?
C112 C107 C108 C109 -0.7(6) . . . . ?
C112 C107 C108 C113 178.7(4) . . . . ?
C113 C108 C109 C110 -178.0(4) . . . . ?
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
-1.0001 -2.0002 1.0005 -0.0160 0.1486 -0.0039
1.0001 2.0002 -1.0005 0.0160 -0.1486 0.0039
0.9991 -0.9981 2.0014 -0.1661 0.1033 -0.0756
-0.9991 0.9981 -2.0014 0.1661 -0.1033 0.0756
1.0002 -1.0017 -1.0009 0.0776 -0.0351 -0.0836
1.9988 -0.9980 2.0014 -0.1902 0.0765 -0.1273
-1.9988 0.9980 -2.0014 0.1902 -0.0765 0.1273
11.3765 4.0222 6.3848 -0.8755 -0.1629 -0.4550
-10.8581 -4.8056 -6.6317 0.8991 0.1672 0.4046
6.5910 -14.6871 -5.7688 0.6098 0.1130 -0.7844
-12.3339 -11.9289 -0.4871 0.5823 0.7597 0.2894
10.6398 14.0806 0.6972 -0.6025 -0.7860 -0.1385
2.1244 -18.9241 -1.4493 0.4543 0.5923 -0.6654
6.4577 15.1134 -5.4284 -0.0256 -0.9954 0.0921
10.8814 10.8620 -5.6826 -0.0248 -0.9649 -0.2615
-8.5417 -13.4495 5.6285 0.0257 0.9976 0.0648
4.9999 16.0049 -5.0013 -0.0433 -0.9704 0.1947
-12.9960 5.9977 -4.0022 0.5159 -0.0630 0.8371
-0.0044 9.0179 10.0092 -0.9968 0.1204 0.2893
6.9991 16.0063 -4.0005 -0.1729 -0.9779 0.0939
9.9990 13.0035 -5.0018 -0.1026 -0.9909 -0.1516
-4.9995 -17.0067 4.0004 0.1451 0.9621 -0.2265
-8.9992 -14.0040 5.0016 0.0989 1.0019 0.0707
9.0007 8.9972 -8.0047 0.2473 -0.9510 -0.2246
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 738.4 158.9 '3.8 CH2Cl2'
2 0.000 0.500 0.000 738.4 158.9 '3.8 CH2Cl2'
3 0.170 0.567 0.496 15.9 0.0 ?
4 0.170 0.933 -0.004 15.9 0.0 ?
5 0.280 0.620 0.411 7.3 0.0 ?
6 0.280 0.880 0.911 7.3 0.0 ?
7 0.720 0.120 0.089 7.3 0.0 ?
8 0.720 0.380 0.589 7.3 0.0 ?
9 0.830 0.067 0.004 15.9 0.0 ?
10 0.830 0.433 0.504 15.9 0.0 ?
