#------------------------------------------------------------------------------
#$Date: 2022-10-12 00:57:37 +0300 (Wed, 12 Oct 2022) $
#$Revision: 278525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130845.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_7130845
loop_
_publ_author_name
'Matsumoto, Shota'
'Umeno, Tomohiro'
'Suzuki, Noriko'
'Usui, Kazuteru'
'Kawahata, Masatoshi'
'Karasawa, Satoru'
_publ_section_title
;
 Chelate-Free “Turn-ON”-Type Fluorescence Detection of
 Trivalent Metal Ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04815A
_journal_year                    2022
_chemical_formula_moiety         'C22 H18 F6 N4'
_chemical_formula_sum            'C22 H18 F6 N4'
_chemical_formula_weight         452.40
_chemical_name_systematic        5-133_7
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-20
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-08-03 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.4686(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.65252(5)
_cell_length_b                   36.6358(2)
_cell_length_c                   14.87749(10)
_cell_measurement_reflns_used    17077
_cell_measurement_temperature    93
_cell_measurement_theta_max      76.3400
_cell_measurement_theta_min      3.2890
_cell_volume                     4038.71(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 121.00   0.50    0.32    --   48.95 125.00-180.00   90
  2  ω     77.00 112.00   0.50    0.32    --   48.95 125.00 -90.00   70
  3  ω     97.00 157.00   0.50    1.28    --  107.74  19.00  90.00  120
  4  ω    -24.00  15.00   0.50    0.32    --   48.95 -19.00 -60.00   78
  5  ω    -20.00  49.00   0.50    0.32    --   48.95 -56.00-148.00  138
  6  ω     39.00  64.00   0.50    1.28    --  107.74 -64.00  42.00   50
  7  ω    -59.00 -33.00   0.50    1.28    --  -97.00  57.00-120.00   52
  8  ω    -58.00 -33.00   0.50    1.28    --  -97.00  57.00 -60.00   50
  9  ω    -69.00 -24.00   0.50    1.28    --  -97.00  56.00  -6.00   90
 10  ω    -65.00 -31.00   0.50    1.28    --  -97.00  57.00  30.00   68
 11  ω   -112.00 -66.00   0.50    1.28    --  -97.00 125.00  90.00   92
 12  ω    -59.00 -25.00   0.50    1.28    --  -97.00 125.00  90.00   68
 13  ω   -158.00 -84.00   0.50    1.28    --  -97.00 -37.00 -90.00  148
 14  ω   -168.00-117.00   0.50    1.28    --  -97.00 -77.00 -90.00  102
 15  ω   -139.00 -84.00   0.50    1.28    --  -97.00-125.00 -22.00  110
 16  ω   -154.00 -87.00   0.50    1.28    --  -97.00 -64.00  42.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku_Synergy-Custom_007
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236195000
_diffrn_orient_matrix_UB_12      0.0105416000
_diffrn_orient_matrix_UB_13      0.1025878000
_diffrn_orient_matrix_UB_21      0.1475542000
_diffrn_orient_matrix_UB_22      -0.0293377000
_diffrn_orient_matrix_UB_23      0.0291074000
_diffrn_orient_matrix_UB_31      0.1445620000
_diffrn_orient_matrix_UB_32      0.0282177000
_diffrn_orient_matrix_UB_33      -0.0080598000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22091
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.628
_diffrn_reflns_theta_min         3.068
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.34a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 4172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.00083(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         12134
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0311
_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)+(0.0565P)²+0.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.582
_reflns_Friedel_fraction_full    0.603
_reflns_Friedel_fraction_max     0.534
_reflns_number_gt                11781
_reflns_number_total             12134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04815a2.cif
_cod_data_source_block           7
_cod_database_code               7130845
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N F'
_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.
;
_diffrn_oxdiff_digest_frames
;
01153f68d0025a964b2ebde3d655843456014600627
;
_diffrn_oxdiff_digest_hkl
;
01535df8471eca9a71aca40e2acccd390a4366
;
_reflns_odcompleteness_completeness 96.33
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1K(H1KA,H1KB), C2G(H2GA,H2GB), C2Q(H2QA,H2QB), C2U(H2UA,H2UB), C2Y(H2YA,
 H2YB), C31(H31A,H31B), C32(H32A,H32B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C12(H12), C17(H17), C18(H18), C1B(H1B), C1(H1), C1D(H1D),
 C1F(H1F), C1G(H1G), C1M(H1M), C1N(H1N), C1P(H1P), C1S(H1S), C1U(H1U), C1X(H1X),
  C5(H5), C23(H23), C25(H25), C1C(H1C), C29(H29), C2C(H2C), C2E(H2E), C2F(H2F),
 C2I(H2I), C2J(H2J), C20(H20), C2M(H2M), C2P(H2P), C2R(H2R), C2T(H2T), C2V(H2V)
2.c Idealised Me refined as rotating group:
 C2X(H2XA,H2XB,H2XC), C2Z(H2ZA,H2ZB,H2ZC), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_olex2_submission_original_sample_id 5-133_7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.673
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
F1 F -0.04836(18) 0.43144(4) 0.27266(10) 0.0221(3) Uani 1 1 d . . . . .
F2 F -0.10714(19) 0.39084(4) 0.16439(11) 0.0266(3) Uani 1 1 d . . . . .
F3 F 0.14710(18) 0.41926(4) 0.19579(11) 0.0251(3) Uani 1 1 d . . . . .
F4 F 0.87614(19) 0.58346(4) 0.37277(11) 0.0276(3) Uani 1 1 d . . . . .
F5 F 0.2436(2) 0.34701(5) 0.61334(11) 0.0342(4) Uani 1 1 d . . . . .
F6 F 0.62639(19) 0.61172(4) 0.36062(12) 0.0301(4) Uani 1 1 d . . . . .
F7 F 0.5301(2) 0.53396(4) 0.21663(11) 0.0314(4) Uani 1 1 d . . . . .
F8 F 0.9404(2) 0.44888(5) 0.53865(11) 0.0303(4) Uani 1 1 d . . . . .
F9 F 0.6782(2) 0.44710(5) 0.56886(11) 0.0307(4) Uani 1 1 d . . . . .
F10 F 0.3480(2) 0.49664(4) 0.12817(11) 0.0322(4) Uani 1 1 d . . . . .
F11 F 0.7072(2) 0.56942(4) 0.46214(12) 0.0291(3) Uani 1 1 d . . . . .
F12 F 0.7797(2) 0.49761(5) 0.52795(11) 0.0320(4) Uani 1 1 d . . . . .
F13 F 1.4753(2) 0.55648(5) 0.75750(11) 0.0328(4) Uani 1 1 d . . . . .
F14 F 1.2072(2) 0.50841(5) 0.29467(11) 0.0299(3) Uani 1 1 d . . . . .
F15 F 0.4983(2) 0.36267(5) 0.58974(11) 0.0328(4) Uani 1 1 d . . . . .
F16 F 1.2477(2) 0.46979(4) 0.40559(12) 0.0328(4) Uani 1 1 d . . . . .
F17 F 1.2754(2) 0.63697(5) 0.77352(11) 0.0323(4) Uani 1 1 d . . . . .
F18 F 1.7188(2) 0.55199(5) 0.71029(12) 0.0357(4) Uani 1 1 d . . . . .
F19 F 1.0063(2) 0.50249(5) 0.37104(13) 0.0356(4) Uani 1 1 d . . . . .
F1A F 1.5499(2) 0.50484(5) 0.70917(12) 0.0379(4) Uani 1 1 d . . . . .
F1B F 0.6268(3) 0.49768(5) 0.12596(13) 0.0402(4) Uani 1 1 d . . . . .
F1C F 1.0675(3) 0.59669(5) 0.76076(12) 0.0405(4) Uani 1 1 d . . . . .
F1D F 0.2868(2) 0.40223(5) 0.57581(12) 0.0361(4) Uani 1 1 d . . . . .
F1E F 1.0218(3) 0.65154(6) 0.80049(12) 0.0399(4) Uani 1 1 d . . . . .
N1 N 0.5327(2) 0.43755(6) 0.22584(14) 0.0165(4) Uani 1 1 d . . . . .
N2 N 1.3039(2) 0.62793(5) 0.43947(14) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.9614(2) 0.71960(6) 0.48292(14) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.8712(2) 0.65880(6) 0.45852(14) 0.0163(4) Uani 1 1 d . . . . .
N5 N 0.4766(3) 0.68057(6) 0.04819(14) 0.0184(4) Uani 1 1 d . . . . .
N6 N 0.1167(2) 0.34208(5) 0.26993(14) 0.0157(4) Uani 1 1 d . . . . .
N7 N 0.2013(2) 0.28103(6) 0.29404(14) 0.0162(4) Uani 1 1 d . . . . .
N8 N 0.5546(2) 0.37500(6) 0.25338(14) 0.0162(4) Uani 1 1 d . . . . .
N15 N 1.3293(3) 0.68904(6) 0.45251(15) 0.0191(4) Uani 1 1 d . . . . .
N10 N 1.2540(2) 0.56574(6) 0.41565(14) 0.0162(4) Uani 1 1 d . . . . .
N11 N -0.2746(3) 0.32212(6) -0.14104(14) 0.0196(4) Uani 1 1 d . . . . .
N12 N 0.3004(3) 0.22303(6) 0.30215(15) 0.0217(4) Uani 1 1 d . . . . .
N13 N 1.0648(3) 0.77738(6) 0.49180(15) 0.0218(4) Uani 1 1 d . . . . .
N N 0.5711(3) 0.31390(6) 0.26694(15) 0.0187(4) Uani 1 1 d . . . . .
N9 N 0.1177(3) 0.42401(8) -0.18130(17) 0.0360(6) Uani 1 1 d . . . . .
C2 C 0.0237(3) 0.40424(7) 0.23334(17) 0.0171(5) Uani 1 1 d . . . . .
C3 C 1.3715(3) 0.65783(7) 0.49665(17) 0.0164(5) Uani 1 1 d . . . . .
C4 C -0.1787(3) 0.30811(6) -0.05673(16) 0.0167(5) Uani 1 1 d . . . . .
N14 N 0.8688(3) 0.57830(7) 0.00627(16) 0.0306(5) Uani 1 1 d . . . . .
C6 C 0.6299(3) 0.69801(7) 0.30121(17) 0.0173(5) Uani 1 1 d . . . . .
H6 H 0.595032 0.692038 0.354941 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7007(3) 0.35082(7) 0.40675(18) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.742684 0.330962 0.444975 0.024 Uiso 1 1 calc R . . . .
C8 C 1.0389(3) 0.67774(7) 0.61322(17) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.9554(3) 0.68418(7) 0.51745(17) 0.0165(5) Uani 1 1 d . . . . .
C10 C 0.7854(3) 0.71896(6) 0.30808(16) 0.0159(5) Uani 1 1 d . . . . .
C11 C 0.1044(3) 0.37529(7) 0.30365(17) 0.0170(5) Uani 1 1 d . . . . .
C12 C 0.5268(3) 0.68595(7) 0.21633(17) 0.0181(5) Uani 1 1 d . . . . .
H12 H 0.424589 0.671915 0.214346 0.022 Uiso 1 1 calc R . . . .
C13 C 0.3826(3) 0.38036(7) 0.07975(16) 0.0173(5) Uani 1 1 d . . . . .
C14 C 0.0301(3) 0.28283(6) 0.11891(16) 0.0163(5) Uani 1 1 d . . . . .
C15 C 0.5813(3) 0.41071(6) 0.28703(16) 0.0154(4) Uani 1 1 d . . . . .
C16 C 0.8968(3) 0.73492(7) 0.39469(17) 0.0169(5) Uani 1 1 d . . . . .
C17 C 0.6324(3) 0.48096(7) 0.34883(18) 0.0183(5) Uani 1 1 d . . . . .
H17 H 0.645280 0.505230 0.367621 0.022 Uiso 1 1 calc R . . . .
C18 C 0.2077(3) 0.36956(7) 0.03412(18) 0.0204(5) Uani 1 1 d . . . . .
H18 H 0.149920 0.351876 0.061064 0.025 Uiso 1 1 calc R . . . .
C19 C 1.0631(3) 0.74687(7) 0.53850(18) 0.0197(5) Uani 1 1 d . . . . .
C1A C 0.1938(3) 0.31618(6) 0.32901(16) 0.0155(5) Uani 1 1 d . . . . .
C1B C 0.0757(3) 0.27408(7) 0.03633(17) 0.0175(5) Uani 1 1 d . . . . .
H1B H 0.177350 0.259807 0.038956 0.021 Uiso 1 1 calc R . . . .
C1 C 0.9626(3) 0.76992(7) 0.40430(17) 0.0199(5) Uani 1 1 d . . . . .
H1 H 0.940109 0.786859 0.356214 0.024 Uiso 1 1 calc R . . . .
C1D C 0.8291(3) 0.72807(7) 0.22554(18) 0.0183(5) Uani 1 1 d . . . . .
H1D H 0.930593 0.742362 0.227966 0.022 Uiso 1 1 calc R . . . .
C1E C 1.3259(3) 0.59233(7) 0.47366(17) 0.0158(5) Uani 1 1 d . . . . .
C1F C 0.3778(3) 0.42225(7) -0.04682(18) 0.0213(5) Uani 1 1 d . . . . .
H1F H 0.435498 0.440242 -0.072822 0.026 Uiso 1 1 calc R . . . .
C1G C -0.2264(3) 0.31635(6) 0.02672(17) 0.0173(5) Uani 1 1 d . . . . .
H1G H -0.328412 0.330425 0.024658 0.021 Uiso 1 1 calc R . . . .
C1H C 1.2153(3) 0.64230(6) 0.35293(16) 0.0156(5) Uani 1 1 d . . . . .
C1I C 0.2993(3) 0.25341(7) 0.34945(17) 0.0181(5) Uani 1 1 d . . . . .
C1J C 0.6630(3) 0.41600(7) 0.38317(17) 0.0166(5) Uani 1 1 d . . . . .
C1K C 0.5155(3) 0.69246(7) -0.03823(17) 0.0208(5) Uani 1 1 d . . . . .
H1KA H 0.467927 0.674425 -0.085768 0.025 Uiso 1 1 calc R . . . .
H1KB H 0.645441 0.693123 -0.029450 0.025 Uiso 1 1 calc R . . . .
C1L C 0.5597(3) 0.47151(7) 0.25676(17) 0.0180(5) Uani 1 1 d . . . . .
C1M C 1.1245(3) 0.58074(7) 0.14202(17) 0.0196(5) Uani 1 1 d . . . . .
H1M H 1.183330 0.562717 0.116721 0.024 Uiso 1 1 calc R . . . .
C1N C 0.7235(3) 0.38495(7) 0.44170(17) 0.0201(5) Uani 1 1 d . . . . .
H1N H 0.778991 0.388418 0.504247 0.024 Uiso 1 1 calc R . . . .
C1O C 0.7702(3) 0.46169(7) 0.51163(19) 0.0239(5) Uani 1 1 d . . . . .
C1P C 0.4648(3) 0.40692(7) 0.03756(17) 0.0190(5) Uani 1 1 d . . . . .
H1P H 0.581026 0.414570 0.066708 0.023 Uiso 1 1 calc R . . . .
C1Q C 0.5150(3) 0.50007(7) 0.18134(18) 0.0232(5) Uani 1 1 d . . . . .
C1R C 0.1377(3) 0.26615(7) 0.20484(17) 0.0166(5) Uani 1 1 d . . . . .
C1S C 0.9357(3) 0.61531(7) 0.58326(18) 0.0206(5) Uani 1 1 d . . . . .
H1S H 0.925885 0.591517 0.603258 0.025 Uiso 1 1 calc R . . . .
C1T C 1.1825(3) 0.50324(7) 0.37844(18) 0.0209(5) Uani 1 1 d . . . . .
C1U C -0.1245(3) 0.30393(7) 0.11166(17) 0.0166(5) Uani 1 1 d . . . . .
H1U H -0.160079 0.309827 0.165237 0.020 Uiso 1 1 calc R . . . .
C1V C 1.1252(3) 0.62279(6) 0.26757(16) 0.0160(5) Uani 1 1 d . . . . .
C1W C 0.6846(3) 0.45275(7) 0.41139(17) 0.0193(5) Uani 1 1 d . . . . .
C1X C 0.9507(3) 0.63312(7) 0.22103(18) 0.0198(5) Uani 1 1 d . . . . .
H1X H 0.891445 0.650783 0.247249 0.024 Uiso 1 1 calc R . . . .
C1Y C 0.8632(3) 0.62535(7) 0.49120(17) 0.0175(5) Uani 1 1 d . . . . .
C1Z C 0.2512(3) 0.35764(7) 0.45754(17) 0.0188(5) Uani 1 1 d . . . . .
C5 C 0.4839(3) 0.32384(7) 0.17861(17) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.437608 0.307102 0.131714 0.022 Uiso 1 1 calc R . . . .
C21 C 0.4714(3) 0.36086(7) 0.16585(17) 0.0170(5) Uani 1 1 d . . . . .
C22 C 0.6128(3) 0.34509(7) 0.31174(17) 0.0179(5) Uani 1 1 d . . . . .
C23 C -0.0253(3) 0.28591(7) -0.04946(17) 0.0184(5) Uani 1 1 d . . . . .
H23 H 0.008548 0.279113 -0.102926 0.022 Uiso 1 1 calc R . . . .
C24 C 0.2712(3) 0.32197(7) 0.42544(17) 0.0182(5) Uani 1 1 d . . . . .
C25 C 1.2099(3) 0.59612(7) 0.22621(17) 0.0186(5) Uani 1 1 d . . . . .
H25 H 1.325955 0.588600 0.255990 0.022 Uiso 1 1 calc R . . . .
C26 C 1.4418(3) 0.55022(7) 0.59612(17) 0.0193(5) Uani 1 1 d . . . . .
C27 C 0.3191(3) 0.36723(7) 0.55879(18) 0.0231(5) Uani 1 1 d . . . . .
C1C C 1.2336(3) 0.67938(7) 0.36503(17) 0.0171(5) Uani 1 1 d . . . . .
H1C H 1.185930 0.696230 0.318624 0.021 Uiso 1 1 calc R . . . .
C29 C 1.1362(3) 0.70653(7) 0.67016(18) 0.0223(5) Uani 1 1 d . . . . .
H29 H 1.189725 0.702273 0.732601 0.027 Uiso 1 1 calc R . . . .
C2A C 0.9496(3) 0.59183(8) 0.09352(18) 0.0228(5) Uani 1 1 d . . . . .
C2B C 0.5731(3) 0.69446(6) 0.13272(17) 0.0168(5) Uani 1 1 d . . . . .
C2C C 1.3670(3) 0.52227(7) 0.53735(18) 0.0200(5) Uani 1 1 d . . . . .
H2C H 1.377681 0.498055 0.556724 0.024 Uiso 1 1 calc R . . . .
C2D C 1.4238(3) 0.58679(7) 0.56743(17) 0.0177(5) Uani 1 1 d . . . . .
C2E C 0.1664(3) 0.38453(7) 0.39701(17) 0.0186(5) Uani 1 1 d . . . . .
H2E H 0.151357 0.407964 0.417892 0.022 Uiso 1 1 calc R . . . .
C2F C 0.3668(3) 0.29307(7) 0.48239(18) 0.0212(5) Uani 1 1 d . . . . .
H2F H 0.417718 0.297081 0.545203 0.025 Uiso 1 1 calc R . . . .
C2G C 0.3096(3) 0.66039(7) 0.04148(18) 0.0221(5) Uani 1 1 d . . . . .
H2GA H 0.328911 0.643216 0.092653 0.027 Uiso 1 1 calc R . . . .
H2GB H 0.283229 0.646337 -0.015584 0.027 Uiso 1 1 calc R . . . .
C2H C 1.2741(3) 0.53190(7) 0.44722(17) 0.0184(5) Uani 1 1 d . . . . .
C2I C 1.1500(3) 0.73980(7) 0.63304(18) 0.0225(5) Uani 1 1 d . . . . .
H2I H 1.216511 0.758102 0.669497 0.027 Uiso 1 1 calc R . . . .
C2J C 0.7264(3) 0.71654(7) 0.13981(17) 0.0183(5) Uani 1 1 d . . . . .
H2J H 0.759293 0.723504 0.086203 0.022 Uiso 1 1 calc R . . . .
C2K C 0.2020(3) 0.41088(7) -0.09402(17) 0.0233(5) Uani 1 1 d . . . . .
C20 C 0.2018(3) 0.23089(7) 0.21461(18) 0.0204(5) Uani 1 1 d . . . . .
H20 H 0.180005 0.214092 0.166231 0.024 Uiso 1 1 calc R . . . .
C2M C 0.1188(3) 0.38456(7) -0.05005(19) 0.0241(5) Uani 1 1 d . . . . .
H2M H 0.001779 0.377089 -0.078117 0.029 Uiso 1 1 calc R . . . .
C2N C 1.5464(4) 0.54083(8) 0.69357(19) 0.0263(6) Uani 1 1 d . . . . .
C2O C 0.7683(3) 0.59760(7) 0.42071(18) 0.0177(5) Uani 1 1 d . . . . .
C2P C 0.8635(3) 0.61775(7) 0.13672(18) 0.0230(5) Uani 1 1 d . . . . .
H2P H 0.745813 0.624748 0.108344 0.028 Uiso 1 1 calc R . . . .
C2Q C -0.4428(3) 0.34214(7) -0.14828(18) 0.0215(5) Uani 1 1 d . . . . .
H2QA H -0.469901 0.355989 -0.205666 0.026 Uiso 1 1 calc R . . . .
H2QB H -0.424551 0.359455 -0.097463 0.026 Uiso 1 1 calc R . . . .
C2R C 1.4721(3) 0.65191(7) 0.58960(18) 0.0195(5) Uani 1 1 d . . . . .
H2R H 1.520178 0.671698 0.626749 0.023 Uiso 1 1 calc R . . . .
C2S C 1.0224(3) 0.64180(7) 0.64350(18) 0.0210(5) Uani 1 1 d . . . . .
C2T C 0.3826(3) 0.26016(7) 0.44481(18) 0.0210(5) Uani 1 1 d . . . . .
H2T H 0.448219 0.241760 0.481299 0.025 Uiso 1 1 calc R . . . .
C2U C -0.2366(3) 0.30986(7) -0.22736(17) 0.0212(5) Uani 1 1 d . . . . .
H2UA H -0.106805 0.309136 -0.218932 0.025 Uiso 1 1 calc R . . . .
H2UB H -0.284640 0.327719 -0.275312 0.025 Uiso 1 1 calc R . . . .
C2V C 1.4982(3) 0.61768(7) 0.62435(17) 0.0216(5) Uani 1 1 d . . . . .
H2V H 1.564391 0.614037 0.685196 0.026 Uiso 1 1 calc R . . . .
C2W C 1.0965(4) 0.63164(8) 0.74493(18) 0.0260(6) Uani 1 1 d . . . . .
C2X C -0.3140(3) 0.27246(8) -0.26124(19) 0.0261(6) Uani 1 1 d . . . . .
H2XA H -0.277989 0.266010 -0.316536 0.039 Uiso 1 1 calc GR . . . .
H2XB H -0.443267 0.273314 -0.274503 0.039 Uiso 1 1 calc GR . . . .
H2XC H -0.269219 0.254561 -0.213972 0.039 Uiso 1 1 calc GR . . . .
C2Y C 0.1978(4) 0.45343(9) -0.2239(2) 0.0313(6) Uani 1 1 d . . . . .
H2YA H 0.146465 0.452948 -0.290431 0.038 Uiso 1 1 calc R . . . .
H2YB H 0.326429 0.449022 -0.212924 0.038 Uiso 1 1 calc R . . . .
C2Z C -0.6062(3) 0.31831(9) -0.1464(2) 0.0299(6) Uani 1 1 d . . . . .
H2ZA H -0.632670 0.302538 -0.199651 0.045 Uiso 1 1 calc GR . . . .
H2ZB H -0.708599 0.333612 -0.147622 0.045 Uiso 1 1 calc GR . . . .
H2ZC H -0.579833 0.303841 -0.090878 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.4390(3) 0.72967(8) -0.07338(19) 0.0254(6) Uani 1 1 d . . . . .
H30A H 0.475407 0.735762 -0.128781 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.483685 0.747791 -0.026678 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.309644 0.728906 -0.086820 0.038 Uiso 1 1 calc GR . . . .
C31 C 0.9500(4) 0.54810(9) -0.03304(19) 0.0296(6) Uani 1 1 d . . . . .
H31A H 1.078289 0.552754 -0.022864 0.036 Uiso 1 1 calc R . . . .
H31B H 0.898336 0.547501 -0.099567 0.036 Uiso 1 1 calc R . . . .
C32 C 0.6932(4) 0.59199(9) -0.0457(2) 0.0326(6) Uani 1 1 d . . . . .
H32A H 0.684612 0.589136 -0.111481 0.039 Uiso 1 1 calc R . . . .
H32B H 0.686865 0.617891 -0.033402 0.039 Uiso 1 1 calc R . . . .
C33 C 0.9248(4) 0.51093(9) 0.0069(2) 0.0350(7) Uani 1 1 d . . . . .
H33A H 0.992742 0.493032 -0.017187 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.799182 0.504506 -0.010259 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.966388 0.511737 0.073286 0.052 Uiso 1 1 calc GR . . . .
C34 C 0.1461(3) 0.68353(9) 0.0428(2) 0.0318(6) Uani 1 1 d . . . . .
H34A H 0.117677 0.698954 -0.011012 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.171796 0.698354 0.097799 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.045134 0.667936 0.042623 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.5328(4) 0.57335(10) -0.0234(2) 0.0386(7) Uani 1 1 d . . . . .
H35A H 0.423381 0.584175 -0.059462 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.538858 0.576202 0.041460 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.534275 0.547850 -0.038020 0.058 Uiso 1 1 calc GR . . . .
C36 C -0.0619(4) 0.41158(11) -0.2286(2) 0.0463(9) Uani 1 1 d . . . . .
H36A H -0.067564 0.385386 -0.220206 0.056 Uiso 1 1 calc R . . . .
H36B H -0.080047 0.416117 -0.294516 0.056 Uiso 1 1 calc R . . . .
C37 C 0.1691(5) 0.49112(10) -0.1875(3) 0.0497(9) Uani 1 1 d . . . . .
H37A H 0.221705 0.509173 -0.219436 0.075 Uiso 1 1 calc GR . . . .
H37B H 0.225259 0.492296 -0.122165 0.075 Uiso 1 1 calc GR . . . .
H37C H 0.042096 0.495715 -0.197765 0.075 Uiso 1 1 calc GR . . . .
C38 C -0.2134(5) 0.42884(12) -0.1974(4) 0.0646(13) Uani 1 1 d . . . . .
H38A H -0.325653 0.418130 -0.230330 0.097 Uiso 1 1 calc GR . . . .
H38B H -0.215526 0.454573 -0.209750 0.097 Uiso 1 1 calc GR . . . .
H38C H -0.196509 0.424908 -0.131957 0.097 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 -2 0.0535
5 3 0 0.0641
0 -22 4 0.0645
3 -3 -9 0.0478
0 -14 -8 0.0553
-3 -17 2 0.0869
4 7 -7 0.0633
0 2 -9 0.0439
2 10 -9 0.0517
-2 19 -4 0.0673
-4 11 -2 0.0507
3 19 -3 0.0682
-5 -1 5 0.0560
-4 12 6 0.0343
4 -5 -6 0.0651
-2 9 9 0.0469
-1 13 8 0.0383
1 13 7 0.0302
0 8 9 0.0430
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
C1L N1 C15 117.7(2) . . ?
C1E N2 C3 121.04(19) . . ?
C1E N2 C1H 132.39(19) . . ?
C1H N2 C3 106.53(19) . . ?
C9 N3 C19 120.5(2) . . ?
C16 N3 C9 132.8(2) . . ?
C16 N3 C19 106.3(2) . . ?
C1Y N4 C9 117.7(2) . . ?
C1K N5 C2G 117.40(19) . . ?
C2B N5 C1K 120.7(2) . . ?
C2B N5 C2G 120.5(2) . . ?
C1A N6 C11 117.8(2) . . ?
C1A N7 C1I 120.91(19) . . ?
C1A N7 C1R 132.3(2) . . ?
C1I N7 C1R 106.5(2) . . ?
C15 N8 C21 132.2(2) . . ?
C15 N8 C22 121.0(2) . . ?
C21 N8 C22 106.7(2) . . ?
C3 N15 C1C 104.8(2) . . ?
C2H N10 C1E 117.7(2) . . ?
C4 N11 C2Q 120.7(2) . . ?
C4 N11 C2U 120.5(2) . . ?
C2U N11 C2Q 117.11(19) . . ?
C1I N12 C20 104.8(2) . . ?
C19 N13 C1 104.7(2) . . ?
C22 N C5 104.7(2) . . ?
C2K N9 C2Y 121.1(2) . . ?
C2K N9 C36 120.6(2) . . ?
C36 N9 C2Y 118.1(2) . . ?
F1 C2 C11 111.2(2) . . ?
F2 C2 F1 107.31(18) . . ?
F2 C2 C11 111.88(19) . . ?
F3 C2 F1 106.74(19) . . ?
F3 C2 F2 107.7(2) . . ?
F3 C2 C11 111.76(18) . . ?
N2 C3 C2R 119.9(2) . . ?
N15 C3 N2 111.6(2) . . ?
N15 C3 C2R 128.5(2) . . ?
N11 C4 C1G 121.6(2) . . ?
N11 C4 C23 121.7(2) . . ?
C23 C4 C1G 116.7(2) . . ?
C2A N14 C31 120.8(2) . . ?
C2A N14 C32 120.7(2) . . ?
C31 N14 C32 118.4(2) . . ?
C12 C6 C10 121.5(2) . . ?
C1N C7 C22 120.3(2) . . ?
C9 C8 C29 120.2(2) . . ?
C2S C8 C9 114.9(2) . . ?
C2S C8 C29 124.9(2) . . ?
N3 C9 C8 118.1(2) . . ?
N4 C9 N3 117.5(2) . . ?
N4 C9 C8 124.4(2) . . ?
C6 C10 C16 125.2(2) . . ?
C1D C10 C6 117.1(2) . . ?
C1D C10 C16 117.5(2) . . ?
N6 C11 C2 115.9(2) . . ?
N6 C11 C2E 124.1(2) . . ?
C2E C11 C2 119.9(2) . . ?
C6 C12 C2B 121.5(2) . . ?
C18 C13 C21 117.5(2) . . ?
C1P C13 C18 117.7(2) . . ?
C1P C13 C21 124.7(2) . . ?
C1B C14 C1R 117.5(2) . . ?
C1U C14 C1B 116.9(2) . . ?
C1U C14 C1R 125.3(2) . . ?
N1 C15 N8 117.2(2) . . ?
N1 C15 C1J 124.4(2) . . ?
N8 C15 C1J 118.4(2) . . ?
N3 C16 C10 130.6(2) . . ?
C1 C16 N3 104.1(2) . . ?
C1 C16 C10 125.3(2) . . ?
C1W C17 C1L 117.1(2) . . ?
C2M C18 C13 121.5(2) . . ?
N3 C19 C2I 120.5(2) . . ?
N13 C19 N3 111.8(2) . . ?
N13 C19 C2I 127.8(2) . . ?
N6 C1A N7 117.8(2) . . ?
N6 C1A C24 124.4(2) . . ?
N7 C1A C24 117.9(2) . . ?
C23 C1B C14 122.3(2) . . ?
N13 C1 C16 113.2(2) . . ?
C2J C1D C10 122.2(2) . . ?
N2 C1E C2D 118.5(2) . . ?
N10 C1E N2 117.2(2) . . ?
N10 C1E C2D 124.3(2) . . ?
C1P C1F C2K 120.8(2) . . ?
C1U C1G C4 121.5(2) . . ?
N2 C1H C1V 128.8(2) . . ?
C1C C1H N2 104.0(2) . . ?
C1C C1H C1V 127.2(2) . . ?
N7 C1I C2T 120.1(2) . . ?
N12 C1I N7 111.7(2) . . ?
N12 C1I C2T 128.1(2) . . ?
C15 C1J C1N 119.7(2) . . ?
C1W C1J C15 114.8(2) . . ?
C1W C1J C1N 125.5(2) . . ?
N5 C1K C30 115.1(2) . . ?
N1 C1L C17 124.5(2) . . ?
N1 C1L C1Q 114.0(2) . . ?
C17 C1L C1Q 121.4(2) . . ?
C25 C1M C2A 121.3(2) . . ?
C7 C1N C1J 120.6(2) . . ?
F8 C1O C1W 111.6(2) . . ?
F9 C1O F8 107.0(2) . . ?
F9 C1O C1W 111.9(2) . . ?
F12 C1O F8 106.5(2) . . ?
F12 C1O F9 106.8(2) . . ?
F12 C1O C1W 112.6(2) . . ?
C1F C1P C13 121.6(2) . . ?
F7 C1Q C1L 111.7(2) . . ?
F10 C1Q F7 107.23(19) . . ?
F10 C1Q F1B 107.2(2) . . ?
F10 C1Q C1L 112.5(2) . . ?
F1B C1Q F7 107.3(2) . . ?
F1B C1Q C1L 110.7(2) . . ?
N7 C1R C14 130.3(2) . . ?
C20 C1R N7 103.5(2) . . ?
C20 C1R C14 126.1(2) . . ?
C2S C1S C1Y 117.6(2) . . ?
F14 C1T F16 106.5(2) . . ?
F14 C1T F19 107.9(2) . . ?
F14 C1T C2H 112.8(2) . . ?
F16 C1T C2H 110.8(2) . . ?
F19 C1T F16 107.4(2) . . ?
F19 C1T C2H 111.2(2) . . ?
C1G C1U C14 121.7(2) . . ?
C1X C1V C1H 118.8(2) . . ?
C1X C1V C25 117.6(2) . . ?
C25 C1V C1H 123.4(2) . . ?
C17 C1W C1J 121.5(2) . . ?
C17 C1W C1O 119.0(2) . . ?
C1J C1W C1O 119.5(2) . . ?
C2P C1X C1V 121.6(2) . . ?
N4 C1Y C1S 124.2(2) . . ?
N4 C1Y C2O 115.2(2) . . ?
C1S C1Y C2O 120.6(2) . . ?
C24 C1Z C27 120.9(2) . . ?
C2E C1Z C24 120.8(2) . . ?
C2E C1Z C27 118.3(2) . . ?
N C5 C21 113.4(2) . . ?
N8 C21 C13 129.3(2) . . ?
C5 C21 N8 103.8(2) . . ?
C5 C21 C13 126.9(2) . . ?
N8 C22 C7 120.0(2) . . ?
N C22 N8 111.4(2) . . ?
N C22 C7 128.6(2) . . ?
C1B C23 C4 120.9(2) . . ?
C1A C24 C2F 120.4(2) . . ?
C1Z C24 C1A 115.2(2) . . ?
C1Z C24 C2F 124.4(2) . . ?
C1M C25 C1V 121.3(2) . . ?
C2C C26 C2D 121.6(2) . . ?
C2C C26 C2N 118.5(2) . . ?
C2D C26 C2N 119.9(2) . . ?
F5 C27 F15 106.5(2) . . ?
F5 C27 F1D 106.7(2) . . ?
F5 C27 C1Z 112.6(2) . . ?
F15 C27 C1Z 112.4(2) . . ?
F1D C27 F15 106.0(2) . . ?
F1D C27 C1Z 112.2(2) . . ?
N15 C1C C1H 113.1(2) . . ?
C2I C29 C8 120.1(2) . . ?
N14 C2A C1M 121.4(2) . . ?
N14 C2A C2P 121.5(2) . . ?
C2P C2A C1M 117.1(2) . . ?
N5 C2B C12 121.6(2) . . ?
N5 C2B C2J 121.6(2) . . ?
C2J C2B C12 116.7(2) . . ?
C26 C2C C2H 117.0(2) . . ?
C1E C2D C2V 119.8(2) . . ?
C26 C2D C1E 115.0(2) . . ?
C26 C2D C2V 125.2(2) . . ?
C1Z C2E C11 117.6(2) . . ?
C2T C2F C24 120.0(2) . . ?
N5 C2G C34 115.3(2) . . ?
N10 C2H C1T 114.7(2) . . ?
N10 C2H C2C 124.4(2) . . ?
C2C C2H C1T 120.9(2) . . ?
C29 C2I C19 120.2(2) . . ?
C1D C2J C2B 121.0(2) . . ?
N9 C2K C1F 121.7(2) . . ?
N9 C2K C2M 121.1(2) . . ?
C2M C2K C1F 117.1(2) . . ?
N12 C20 C1R 113.4(2) . . ?
C18 C2M C2K 121.2(2) . . ?
F13 C2N F18 107.0(2) . . ?
F13 C2N F1A 107.0(2) . . ?
F13 C2N C26 111.9(2) . . ?
F18 C2N C26 111.6(2) . . ?
F1A C2N F18 106.9(2) . . ?
F1A C2N C26 111.9(2) . . ?
F4 C2O F6 107.8(2) . . ?
F4 C2O F11 106.4(2) . . ?
F4 C2O C1Y 112.41(18) . . ?
F6 C2O F11 106.76(19) . . ?
F6 C2O C1Y 112.1(2) . . ?
F11 C2O C1Y 111.1(2) . . ?
C1X C2P C2A 121.1(2) . . ?
N11 C2Q C2Z 114.9(2) . . ?
C2V C2R C3 120.4(2) . . ?
C8 C2S C2W 120.4(2) . . ?
C1S C2S C8 121.3(2) . . ?
C1S C2S C2W 118.3(2) . . ?
C2F C2T C1I 120.3(2) . . ?
N11 C2U C2X 114.9(2) . . ?
C2R C2V C2D 120.3(2) . . ?
F17 C2W C2S 112.2(2) . . ?
F1C C2W F17 106.6(2) . . ?
F1C C2W F1E 107.5(2) . . ?
F1C C2W C2S 112.0(2) . . ?
F1E C2W F17 106.6(2) . . ?
F1E C2W C2S 111.7(2) . . ?
N9 C2Y C37 113.7(3) . . ?
N14 C31 C33 114.5(3) . . ?
N14 C32 C35 114.7(3) . . ?
N9 C36 C38 115.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C2 1.342(3) . ?
F2 C2 1.335(3) . ?
F3 C2 1.331(3) . ?
F4 C2O 1.324(3) . ?
F5 C27 1.333(3) . ?
F6 C2O 1.327(3) . ?
F7 C1Q 1.342(3) . ?
F8 C1O 1.348(3) . ?
F9 C1O 1.344(3) . ?
F10 C1Q 1.330(3) . ?
F11 C2O 1.345(3) . ?
F12 C1O 1.337(3) . ?
F13 C2N 1.337(4) . ?
F14 C1T 1.320(3) . ?
F15 C27 1.343(3) . ?
F16 C1T 1.347(3) . ?
F17 C2W 1.342(3) . ?
F18 C2N 1.343(3) . ?
F19 C1T 1.325(3) . ?
F1A C2N 1.338(3) . ?
F1B C1Q 1.331(3) . ?
F1C C2W 1.331(3) . ?
F1D C27 1.342(3) . ?
F1E C2W 1.334(4) . ?
N1 C15 1.328(3) . ?
N1 C1L 1.325(3) . ?
N2 C3 1.404(3) . ?
N2 C1E 1.395(3) . ?
N2 C1H 1.399(3) . ?
N3 C9 1.400(3) . ?
N3 C16 1.399(3) . ?
N3 C19 1.402(3) . ?
N4 C9 1.329(3) . ?
N4 C1Y 1.326(3) . ?
N5 C1K 1.457(3) . ?
N5 C2B 1.386(3) . ?
N5 C2G 1.458(3) . ?
N6 C11 1.328(3) . ?
N6 C1A 1.327(3) . ?
N7 C1A 1.395(3) . ?
N7 C1I 1.399(3) . ?
N7 C1R 1.404(3) . ?
N8 C15 1.398(3) . ?
N8 C21 1.398(3) . ?
N8 C22 1.400(3) . ?
N15 C3 1.318(3) . ?
N15 C1C 1.371(3) . ?
N10 C1E 1.326(3) . ?
N10 C2H 1.321(3) . ?
N11 C4 1.384(3) . ?
N11 C2Q 1.462(3) . ?
N11 C2U 1.457(3) . ?
N12 C1I 1.318(3) . ?
N12 C20 1.363(3) . ?
N13 C19 1.318(4) . ?
N13 C1 1.368(3) . ?
N C5 1.366(3) . ?
N C22 1.321(3) . ?
N9 C2K 1.384(3) . ?
N9 C2Y 1.460(4) . ?
N9 C36 1.452(4) . ?
C2 C11 1.509(3) . ?
C3 C2R 1.421(3) . ?
C4 C1G 1.411(4) . ?
C4 C23 1.410(3) . ?
N14 C2A 1.383(3) . ?
N14 C31 1.461(4) . ?
N14 C32 1.461(3) . ?
C6 C10 1.398(3) . ?
C6 C12 1.384(3) . ?
C7 C1N 1.348(4) . ?
C7 C22 1.421(3) . ?
C8 C9 1.428(3) . ?
C8 C29 1.439(3) . ?
C8 C2S 1.407(4) . ?
C10 C16 1.477(3) . ?
C10 C1D 1.391(4) . ?
C11 C2E 1.393(3) . ?
C12 C2B 1.411(4) . ?
C13 C18 1.398(3) . ?
C13 C1P 1.391(4) . ?
C13 C21 1.476(3) . ?
C14 C1B 1.396(4) . ?
C14 C1R 1.470(3) . ?
C14 C1U 1.395(3) . ?
C15 C1J 1.424(3) . ?
C16 C1 1.372(4) . ?
C17 C1L 1.387(4) . ?
C17 C1W 1.381(4) . ?
C18 C2M 1.381(3) . ?
C19 C2I 1.421(4) . ?
C1A C24 1.424(3) . ?
C1B C23 1.386(3) . ?
C1D C2J 1.386(3) . ?
C1E C2D 1.423(3) . ?
C1F C1P 1.385(3) . ?
C1F C2K 1.416(3) . ?
C1G C1U 1.385(3) . ?
C1H C1V 1.470(3) . ?
C1H C1C 1.373(3) . ?
C1I C2T 1.424(3) . ?
C1J C1N 1.437(3) . ?
C1J C1W 1.408(4) . ?
C1K C30 1.524(4) . ?
C1L C1Q 1.510(3) . ?
C1M C25 1.380(3) . ?
C1M C2A 1.412(3) . ?
C1O C1W 1.507(3) . ?
C1R C20 1.376(3) . ?
C1S C1Y 1.393(3) . ?
C1S C2S 1.374(4) . ?
C1T C2H 1.511(3) . ?
C1V C1X 1.394(3) . ?
C1V C25 1.397(3) . ?
C1X C2P 1.385(3) . ?
C1Y C2O 1.510(3) . ?
C1Z C24 1.413(4) . ?
C1Z C27 1.507(3) . ?
C1Z C2E 1.382(3) . ?
C5 C21 1.369(4) . ?
C24 C2F 1.437(3) . ?
C26 C2C 1.375(4) . ?
C26 C2D 1.403(4) . ?
C26 C2N 1.510(3) . ?
C29 C2I 1.353(4) . ?
C2A C2P 1.400(4) . ?
C2B C2J 1.407(3) . ?
C2C C2H 1.397(3) . ?
C2D C2V 1.443(3) . ?
C2F C2T 1.347(4) . ?
C2G C34 1.516(4) . ?
C2K C2M 1.404(4) . ?
C2Q C2Z 1.531(4) . ?
C2R C2V 1.352(4) . ?
C2S C2W 1.520(3) . ?
C2U C2X 1.527(4) . ?
C2Y C37 1.519(5) . ?
C31 C33 1.517(5) . ?
C32 C35 1.512(5) . ?
C36 C38 1.493(7) . ?
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
-4.3786 5.8984 -1.6302 -0.2085 -0.8666 -0.4534
4.7673 3.0925 0.0121 0.1464 0.6131 0.7763
-0.1942 -21.6318 3.9628 0.1739 0.7213 -0.6704
2.6394 -3.1553 -9.1052 -0.9050 0.2170 0.3659
0.1597 -14.2509 -7.5575 -0.9218 0.2217 -0.3181
-3.4898 -16.9197 1.5277 -0.1041 0.0259 -0.9942
3.7942 7.4400 -7.1209 -0.5625 0.1343 0.8158
-0.3100 2.3615 -9.1359 -0.9197 -0.3809 0.0955
1.6470 10.1861 -8.6602 -0.7422 -0.3079 0.5953
-1.8531 18.7469 -3.6755 -0.2232 -0.9304 0.2907
-3.7691 10.9410 -2.4806 -0.2282 -0.9493 -0.2161
2.9245 18.7546 -3.0806 -0.0492 -0.2084 0.9768
-4.6842 -1.3459 5.3398 0.4230 -0.4963 -0.7582
-3.7175 12.1717 5.7484 0.6302 -0.7383 -0.2403
4.4515 -5.0709 -5.7990 -0.5432 0.6368 0.5472
-2.1096 9.2933 8.6605 0.9366 -0.3318 -0.1125
-1.2051 13.1816 8.0301 0.9343 -0.3308 0.1330
1.1183 13.2671 6.9268 0.8769 -0.0226 0.4802
-0.2891 8.2540 8.8931 0.9925 -0.0260 0.1194
