#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:17:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558176.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_1558176
loop_
_publ_author_name
'Pagire, Santosh K.'
'Kumagai, Naoya'
'Shibasaki, Masakatsu'
_publ_section_title
;
 Introduction of a 7-aza-6-MeO-indoline auxiliary in Lewis-acid/photoredox
 cooperative catalysis: highly enantioselective aminomethylation of
 α,β-unsaturated amides
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              5168
_journal_page_last               5174
_journal_paper_doi               10.1039/D0SC01890B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C68 H63 Cu N3 O2 P2, F6 P, 3(C4 H8 O)'
_chemical_formula_sum            'C80 H87 Cu F6 N3 O5 P3'
_chemical_formula_weight         1440.97
_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
_audit_creation_date             2019-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-19 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.505(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7889(4)
_cell_length_b                   16.4491(4)
_cell_length_c                   24.0629(5)
_cell_measurement_reflns_used    25104
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      76.6650
_cell_measurement_theta_min      2.0980
_cell_volume                     8269.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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      93.15
_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 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  59.00   0.50   11.85    --   47.95 -38.00  30.00  168
  2  ω     16.00  90.00   0.50   11.85    --   47.95-119.00 -86.00  148
  3  ω     55.00 110.00   0.50   48.39    --  106.49-119.00 -86.00  110
  4  ω     62.00 117.00   0.50   48.39    --  106.49-125.00-120.00  110
  5  ω     46.00  96.00   0.50   48.39    --  106.49 -94.00 -60.00  100
  6  ω     77.00 116.00   0.50   48.39    --  106.49 -15.00-150.00   78
  7  ω     35.00  65.00   0.50   48.39    --  106.49 -45.00 -90.00   60
  8  ω     36.00  75.00   0.50   48.39    --  106.49 -45.00 -30.00   78
  9  ω     32.00  57.00   0.50   48.39    --  106.49 -30.00  30.00   50
 10  ω     43.00 122.00   0.50   48.39    --  106.49 -61.00  60.00  158
 11  ω     72.00 102.00   0.50   11.85    --   47.95-157.00 118.00   60
 12  ω     35.00 138.00   0.50   48.39    --  106.49-157.00 118.00  206
 13  ω     34.00  90.00   0.50   48.39    --  106.49 -77.00  60.00  112
 14  ω     35.00  75.00   0.50   48.39    --  106.49 -45.00 150.00   80
 15  ω     41.00  74.00   0.50   48.39    --  106.49 -45.00 120.00   66
 16  ω     34.00  60.00   0.50   48.39    --  106.49 -30.00  90.00   52
 17  ω     77.00 141.00   0.50   48.39    --  106.49 119.00  -1.00  128
 18  ω     75.00 119.00   0.50   11.85    --   47.95 125.00 -60.00   88
 19  ω     77.00 120.00   0.50   11.85    --   47.95 125.00 -30.00   86
 20  ω     57.00 115.00   0.50   11.85    --   47.95 157.00 154.00  116
 21  ω     64.00  90.00   0.50   48.39    --  106.49 157.00 154.00   52
 22  ω     40.00  74.00   0.50   48.39    --  106.49 -45.00-120.00   68
 23  ω     31.00  74.00   0.50   48.39    --  106.49 -15.00-150.00   86
 24  ω     32.00  57.00   0.50   48.39    --  106.49 -30.00-150.00   50
 25  ω      0.00  58.00   0.50   11.85    --   47.95 -38.00-150.00  116
 26  ω    -99.00 -74.00   0.50   11.85    --  -47.95 157.00 154.00   50
 27  ω    -90.00 -28.00   0.50   11.85    --  -47.95 119.00  -1.00  124
 28  ω    -76.00 -27.00   0.50   48.39    -- -100.00  61.00  30.00   98
 29  ω    -57.00 -25.00   0.50   48.39    -- -100.00  30.00  60.00   64
 30  ω    -55.00 -26.00   0.50   48.39    -- -100.00  30.00  30.00   58
 31  ω    -52.00 -27.00   0.50   48.39    -- -100.00 125.00 120.00   50
 32  ω    -67.00 -26.00   0.50   48.39    -- -100.00  30.00 150.00   82
 33  ω   -112.00 -65.00   0.50   48.39    -- -100.00 119.00  -1.00   94
 34  ω   -115.00 -89.00   0.50   48.39    -- -100.00  61.00  30.00   52
 35  ω   -117.00 -72.00   0.50   48.39    -- -100.00 125.00 120.00   90
 36  ω   -101.00 -38.00   0.50   48.39    -- -100.00 157.00 154.00  126
 37  ω   -115.00 -83.00   0.50   48.39    -- -100.00 125.00  60.00   64
 38  ω    -54.00 -25.00   0.50   48.39    -- -100.00  30.00-120.00   58
 39  ω    -59.00 -34.00   0.50   48.39    -- -100.00  30.00-150.00   50
 40  ω    -80.00 -33.00   0.50   48.39    -- -100.00  45.00-180.00   94
 41  ω   -152.00-127.00   0.50   48.39    -- -100.00-119.00 -86.00   50
 42  ω   -170.00-117.00   0.50   48.39    -- -100.00-125.00-150.00  106
 43  ω   -113.00 -88.00   0.50   11.85    --  -47.95-157.00 118.00   50
 44  ω   -136.00-111.00   0.50   48.39    -- -100.00-157.00 118.00   50
 45  ω   -136.00 -80.00   0.50   48.39    -- -100.00-125.00 150.00  112
 46  ω   -120.00 -28.00   0.50   11.85    --  -47.95 -77.00 120.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086480000
_diffrn_orient_matrix_UB_12      0.0672668000
_diffrn_orient_matrix_UB_13      0.0462526000
_diffrn_orient_matrix_UB_21      -0.0043255000
_diffrn_orient_matrix_UB_22      -0.0641046000
_diffrn_orient_matrix_UB_23      0.0453421000
_diffrn_orient_matrix_UB_31      0.0730739000
_diffrn_orient_matrix_UB_32      -0.0117099000
_diffrn_orient_matrix_UB_33      0.0163633000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            118804
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.010
_diffrn_reflns_theta_min         2.115
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         17003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0680
_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)+(0.1181P)²+1.4880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10842
_reflns_number_total             17003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01890b2.cif
_cod_data_source_block           exp_262
_cod_depositor_comments
'Adding full bibliography for 1558174--1558176.cif.'
_cod_database_code               1558176
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H Cu P F N O'
_chemical_oxdiff_usercomment     'Cu-Phosphine Pyrdine complex'
_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   0.989
_shelx_estimated_absorpt_t_min   0.764
_reflns_odcompleteness_completeness 99.95
_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:
 C01M(H01J,H01L), C026(H02A,H02B), C02C(H02Z,HA), C02E(H02R,H02S), C02F(H02T,
 H02U), C02G(H02V,H02W), C02H(H02,HB), C02J(H0AA,HC), C02L(H1AA,HD), C02O(H2AA,
 HE), C02P(H02X,H02Y), C02Q(H3AA,HF), C02R(H4AA,HG), C02S(H5AA,HH)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q), C00T(H00T),
 C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C015(H015), C017(H017), C019(H019), C01A(H01D), C01C(H01E), C01E(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01N(H01N), C01O(H01O),
 C01S(H01S), C01U(H01U), C01X(H01X), C020(H020), C021(H021), C023(H023),
 C025(H025), C027(H027)
2.c Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01T(H01M,H01P,H01Q), C01Y(H01R,H01T,H01V), C01Z(H01W,
 H01Y,H), C028(H02C,H02D,H02E), C029(H02F,H02G,H02H), C02B(H02I,H02J,H02K),
 C02D(H02L,H02M,H02N), C02I(H02O,H02P,H02Q)
;
_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 1.958
_oxdiff_exptl_absorpt_empirical_full_min 0.658
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
Cu01 Cu 0.67014(2) 0.22775(3) 0.30632(2) 0.04172(14) Uani 1 1 d . . . . .
P002 P 0.76788(3) 0.22179(5) 0.29068(3) 0.04077(19) Uani 1 1 d . . . . .
P003 P 0.69357(3) 0.30754(5) 0.38584(3) 0.04134(19) Uani 1 1 d . . . . .
P004 P 0.67548(8) 0.74318(9) 0.24797(7) 0.0914(4) Uani 1 1 d . . . . .
O23 O 0.60089(11) 0.29858(16) 0.24694(12) 0.0578(6) Uani 1 1 d . . . . .
O006 O 0.68824(12) 0.05772(15) 0.33469(12) 0.0574(6) Uani 1 1 d . . . . .
N007 N 0.52070(13) 0.20656(19) 0.21361(13) 0.0508(7) Uani 1 1 d . . . . .
N8 N 0.60833(12) 0.13121(17) 0.27797(12) 0.0457(6) Uani 1 1 d . . . . .
C009 C 0.81098(14) 0.3708(2) 0.37494(13) 0.0419(7) Uani 1 1 d . . . . .
C31 C 0.84135(13) 0.2908(2) 0.39632(13) 0.0422(7) Uani 1 1 d . . . . .
C35 C 0.73590(14) 0.2616(2) 0.45542(15) 0.0462(7) Uani 1 1 d . . . . .
C36 C 0.76222(16) 0.3081(2) 0.50517(14) 0.0508(8) Uani 1 1 d . . . . .
H36 H 0.759170 0.365685 0.503189 0.061 Uiso 1 1 calc R . . . .
C34 C 0.74666(14) 0.3849(2) 0.36938(13) 0.0425(7) Uani 1 1 d . . . . .
C00E C 0.54751(15) 0.2821(2) 0.21603(15) 0.0490(8) Uani 1 1 d . . . . .
C30 C 0.78785(15) 0.1330(2) 0.25400(15) 0.0486(8) Uani 1 1 d . . . . .
C33 C 0.84859(15) 0.4324(2) 0.35778(14) 0.0476(8) Uani 1 1 d . . . . .
C32 C 0.82787(13) 0.2212(2) 0.36223(14) 0.0436(7) Uani 1 1 d . . . . .
C00I C 0.55132(15) 0.1348(2) 0.23923(15) 0.0482(8) Uani 1 1 d . . . . .
C00J C 0.79003(15) 0.3060(2) 0.25073(13) 0.0447(7) Uani 1 1 d . . . . .
C00K C 0.74246(16) 0.3610(2) 0.22321(15) 0.0506(8) Uani 1 1 d . . . . .
H00K H 0.700044 0.353364 0.225556 0.061 Uiso 1 1 calc R . . . .
C00L C 0.79282(18) 0.2706(3) 0.55754(15) 0.0591(10) Uani 1 1 d . . . . .
C00M C 0.88507(14) 0.2864(2) 0.45354(14) 0.0485(8) Uani 1 1 d . . . . .
C00N C 0.81894(17) 0.5062(2) 0.33334(15) 0.0517(8) Uani 1 1 d . . . . .
C00O C 0.71803(15) 0.4579(2) 0.34296(15) 0.0470(7) Uani 1 1 d . . . . .
H00O H 0.673550 0.466235 0.337422 0.056 Uiso 1 1 calc R . . . .
C00P C 0.73753(17) 0.0881(2) 0.21954(15) 0.0514(8) Uani 1 1 d . . . . .
H00P H 0.694948 0.103831 0.217291 0.062 Uiso 1 1 calc R . . . .
C00Q C 0.75281(17) 0.5166(2) 0.32519(16) 0.0538(8) Uani 1 1 d . . . . .
H00Q H 0.732201 0.564646 0.307261 0.065 Uiso 1 1 calc R . . . .
C00R C 0.63310(15) 0.3696(2) 0.40634(16) 0.0502(8) Uani 1 1 d . . . . .
F00S F 0.74329(17) 0.7076(2) 0.2550(2) 0.1362(16) Uani 1 1 d . . . . .
C00T C 0.73969(15) 0.1779(2) 0.45837(15) 0.0506(8) Uani 1 1 d . . . . .
H00T H 0.721376 0.146623 0.424532 0.061 Uiso 1 1 calc R . . . .
N9 N 0.44231(16) 0.4720(3) 0.10482(17) 0.0736(10) Uani 1 1 d . . . . .
C00V C 0.91497(15) 0.4220(2) 0.36508(16) 0.0533(8) Uani 1 1 d . . . . .
H00V H 0.935363 0.372562 0.380491 0.064 Uiso 1 1 calc R . . . .
C00W C 0.63034(16) 0.0557(2) 0.29420(16) 0.0508(8) Uani 1 1 d . . . . .
C00X C 0.7472(2) 0.0208(2) 0.18818(17) 0.0604(9) Uani 1 1 d . . . . .
C00Y C 0.85364(15) 0.1459(2) 0.38597(15) 0.0517(8) Uani 1 1 d . . . . .
H00Y H 0.842693 0.098007 0.363250 0.062 Uiso 1 1 calc R . . . .
C00Z C 0.90246(16) 0.3558(3) 0.48964(15) 0.0570(9) Uani 1 1 d . . . . .
H00Z H 0.884679 0.407273 0.476021 0.068 Uiso 1 1 calc R . . . .
C010 C 0.50912(16) 0.3451(2) 0.17814(16) 0.0537(8) Uani 1 1 d . . . . .
H010 H 0.466967 0.333081 0.154951 0.064 Uiso 1 1 calc R . . . .
C011 C 0.75599(19) 0.4270(2) 0.19228(17) 0.0594(9) Uani 1 1 d . . . . .
C012 C 0.85182(16) 0.3162(3) 0.24591(14) 0.0522(8) Uani 1 1 d . . . . .
H012 H 0.884440 0.278633 0.264118 0.063 Uiso 1 1 calc R . . . .
C013 C 0.94992(18) 0.4833(3) 0.34989(17) 0.0628(10) Uani 1 1 d . . . . .
H013 H 0.994599 0.476446 0.355775 0.075 Uiso 1 1 calc R . . . .
C014 C 0.77024(18) 0.1382(3) 0.51066(17) 0.0604(9) Uani 1 1 d . . . . .
C015 C 0.8178(2) 0.4354(3) 0.18914(16) 0.0631(10) Uani 1 1 d . . . . .
H015 H 0.827661 0.480598 0.168607 0.076 Uiso 1 1 calc R . . . .
C016 C 0.91127(16) 0.2103(3) 0.47582(15) 0.0541(9) Uani 1 1 d . . . . .
C017 C 0.89390(17) 0.1404(3) 0.44080(17) 0.0609(10) Uani 1 1 d . . . . .
H017 H 0.910458 0.088880 0.455619 0.073 Uiso 1 1 calc R . . . .
C018 C 0.8220(2) 0.3199(3) 0.61059(17) 0.0721(12) Uani 1 1 d . . . . .
H01A H 0.819758 0.377684 0.600340 0.108 Uiso 1 1 calc GR . . . .
H01B H 0.866867 0.303977 0.627005 0.108 Uiso 1 1 calc GR . . . .
H01C H 0.798559 0.310342 0.639218 0.108 Uiso 1 1 calc GR . . . .
C019 C 0.5987(2) -0.0155(2) 0.27136(19) 0.0628(10) Uani 1 1 d . . . . .
H019 H 0.617576 -0.067335 0.282311 0.075 Uiso 1 1 calc R . . . .
C01A C 0.85034(18) 0.1103(3) 0.25557(17) 0.0606(10) Uani 1 1 d . . . . .
H01D H 0.885677 0.140168 0.278849 0.073 Uiso 1 1 calc R . . . .
C01B C 0.51355(18) 0.0674(3) 0.21672(18) 0.0614(10) Uani 1 1 d . . . . .
C01C C 0.64728(17) 0.4411(2) 0.43846(16) 0.0541(8) Uani 1 1 d . . . . .
H01E H 0.689969 0.461017 0.449315 0.065 Uiso 1 1 calc R . . . .
C01D C 0.50035(18) 0.4864(3) 0.14093(19) 0.0638(10) Uani 1 1 d . . . . .
C01E C 0.79615(18) 0.1863(3) 0.55927(16) 0.0621(10) Uani 1 1 d . . . . .
H01F H 0.816899 0.160509 0.594976 0.074 Uiso 1 1 calc R . . . .
F01F F 0.6034(2) 0.7789(2) 0.24017(19) 0.1290(14) Uani 1 1 d . . . . .
C01G C 0.94432(18) 0.3495(3) 0.54355(17) 0.0679(11) Uani 1 1 d . . . . .
H01G H 0.955646 0.396760 0.566869 0.082 Uiso 1 1 calc R . . . .
C01H C 0.85657(19) 0.5671(3) 0.31710(18) 0.0629(10) Uani 1 1 d . . . . .
H01H H 0.836935 0.616120 0.299970 0.075 Uiso 1 1 calc R . . . .
C01I C 0.9203(2) 0.5561(3) 0.32578(18) 0.0657(10) Uani 1 1 d . . . . .
H01I H 0.945103 0.597946 0.315468 0.079 Uiso 1 1 calc R . . . .
C01J C 0.52342(19) 0.3820(3) 0.4090(2) 0.0688(11) Uani 1 1 d . . . . .
C01K C 0.57093(16) 0.3414(3) 0.39154(18) 0.0577(9) Uani 1 1 d . . . . .
H01K H 0.560309 0.293279 0.369014 0.069 Uiso 1 1 calc R . . . .
C01L C 0.86604(18) 0.3814(3) 0.21446(16) 0.0610(10) Uani 1 1 d . . . . .
C01M C 0.45862(17) 0.1855(3) 0.17072(19) 0.0664(11) Uani 1 1 d . . . . .
H01J H 0.460232 0.196528 0.130710 0.080 Uiso 1 1 calc R . . . .
H01L H 0.423126 0.217248 0.178095 0.080 Uiso 1 1 calc R . . . .
C01N C 0.53353(17) 0.4182(3) 0.17653(18) 0.0586(9) Uani 1 1 d . . . . .
H01N H 0.575902 0.427557 0.200273 0.070 Uiso 1 1 calc R . . . .
C01O C 0.8095(2) 0.0005(3) 0.19100(19) 0.0733(12) Uani 1 1 d . . . . .
H01O H 0.817051 -0.045344 0.169881 0.088 Uiso 1 1 calc R . . . .
F01P F 0.64628(18) 0.6579(2) 0.2464(3) 0.167(2) Uani 1 1 d . . . . .
O01Q O 0.53089(19) 0.2041(3) 0.0698(2) 0.1232(16) Uani 1 1 d . . . . .
C01R C 0.6003(2) 0.4841(3) 0.4550(2) 0.0691(11) Uani 1 1 d . . . . .
C01S C 0.5396(2) 0.4527(3) 0.4404(2) 0.0747(12) Uani 1 1 d . . . . .
H01S H 0.507439 0.480827 0.452320 0.090 Uiso 1 1 calc R . . . .
C01T C 0.7204(2) -0.0188(3) 0.3509(2) 0.0717(11) Uani 1 1 d . . . . .
H01M H 0.724902 -0.046371 0.316127 0.108 Uiso 1 1 calc GR . . . .
H01P H 0.695384 -0.052901 0.369741 0.108 Uiso 1 1 calc GR . . . .
H01Q H 0.762931 -0.009120 0.377723 0.108 Uiso 1 1 calc GR . . . .
C01U C 0.5387(2) -0.0081(3) 0.2321(2) 0.0676(11) Uani 1 1 d . . . . .
H01U H 0.515150 -0.055257 0.215868 0.081 Uiso 1 1 calc R . . . .
F01V F 0.7000(3) 0.8308(2) 0.2477(3) 0.166(2) Uani 1 1 d . . . . .
C01W C 0.8609(2) 0.0446(3) 0.2234(2) 0.0725(12) Uani 1 1 d . . . . .
C01X C 0.5278(2) 0.5630(3) 0.1478(2) 0.0766(13) Uani 1 1 d . . . . .
H01X H 0.569341 0.571379 0.173388 0.092 Uiso 1 1 calc R . . . .
C01Y C 0.7050(2) 0.4878(3) 0.1643(2) 0.0820(13) Uani 1 1 d . . . . .
H01R H 0.665690 0.459010 0.143718 0.123 Uiso 1 1 calc GR . . . .
H01T H 0.719587 0.521051 0.136729 0.123 Uiso 1 1 calc GR . . . .
H01V H 0.696398 0.522847 0.194138 0.123 Uiso 1 1 calc GR . . . .
C01Z C 0.7770(2) 0.0476(3) 0.5135(2) 0.0811(13) Uani 1 1 d . . . . .
H01W H 0.757521 0.024415 0.474997 0.122 Uiso 1 1 calc GR . . . .
H01Y H 0.755521 0.025875 0.540958 0.122 Uiso 1 1 calc GR . . . .
H H 0.822540 0.033173 0.526376 0.122 Uiso 1 1 calc GR . . . .
C020 C 0.4349(3) 0.6134(4) 0.0809(3) 0.0881(16) Uani 1 1 d . . . . .
H020 H 0.410170 0.656875 0.059966 0.106 Uiso 1 1 calc R . . . .
C021 C 0.95443(19) 0.2059(3) 0.53237(18) 0.0722(12) Uani 1 1 d . . . . .
H021 H 0.971997 0.155024 0.547575 0.087 Uiso 1 1 calc R . . . .
O022 O 0.89369(19) 0.5564(4) 0.5621(2) 0.1351(19) Uani 1 1 d . . . . .
C023 C 0.9708(2) 0.2748(3) 0.56509(18) 0.0768(13) Uani 1 1 d . . . . .
H023 H 1.000392 0.271759 0.602625 0.092 Uiso 1 1 calc R . . . .
F024 F 0.6623(3) 0.7427(4) 0.1803(2) 0.198(3) Uani 1 1 d . . . . .
C025 C 0.4108(2) 0.5363(4) 0.0750(2) 0.0833(14) Uani 1 1 d . . . . .
H025 H 0.369792 0.527414 0.048471 0.100 Uiso 1 1 calc R . . . .
C026 C 0.4498(2) 0.0944(3) 0.1796(3) 0.0861(15) Uani 1 1 d . . . . .
H02A H 0.416175 0.085081 0.199240 0.103 Uiso 1 1 calc R . . . .
H02B H 0.438028 0.065215 0.142082 0.103 Uiso 1 1 calc R . . . .
C027 C 0.4934(3) 0.6275(3) 0.1165(3) 0.0920(17) Uani 1 1 d . . . . .
H027 H 0.511169 0.680632 0.120257 0.110 Uiso 1 1 calc R . . . .
C028 C 0.4559(2) 0.3489(3) 0.3945(3) 0.0930(17) Uani 1 1 d . . . . .
H02C H 0.444651 0.324023 0.355921 0.139 Uiso 1 1 calc GR . . . .
H02D H 0.426091 0.393385 0.394910 0.139 Uiso 1 1 calc GR . . . .
H02E H 0.453255 0.307976 0.423303 0.139 Uiso 1 1 calc GR . . . .
C029 C 0.9330(2) 0.3904(4) 0.2087(2) 0.0821(14) Uani 1 1 d . . . . .
H02F H 0.963457 0.363273 0.241284 0.123 Uiso 1 1 calc GR . . . .
H02G H 0.943788 0.448234 0.208685 0.123 Uiso 1 1 calc GR . . . .
H02H H 0.935083 0.365544 0.172228 0.123 Uiso 1 1 calc GR . . . .
F02A F 0.6876(2) 0.7431(5) 0.31441(19) 0.201(3) Uani 1 1 d . . . . .
C02B C 0.6154(3) 0.5635(3) 0.4868(3) 0.0896(15) Uani 1 1 d . . . . .
H02I H 0.616308 0.555728 0.527428 0.134 Uiso 1 1 calc GR . . . .
H02J H 0.582530 0.603655 0.468842 0.134 Uiso 1 1 calc GR . . . .
H02K H 0.657311 0.583046 0.484994 0.134 Uiso 1 1 calc GR . . . .
C02C C 0.8158(2) 0.5845(5) 0.4783(2) 0.105(2) Uani 1 1 d . . . . .
H02Z H 0.782150 0.626668 0.466950 0.126 Uiso 1 1 calc R . . . .
HA H 0.802239 0.536260 0.453235 0.126 Uiso 1 1 calc R . . . .
C02D C 0.6911(3) -0.0261(3) 0.1506(2) 0.0876(15) Uani 1 1 d . . . . .
H02L H 0.660628 -0.037793 0.172762 0.131 Uiso 1 1 calc GR . . . .
H02M H 0.706269 -0.077299 0.138420 0.131 Uiso 1 1 calc GR . . . .
H02N H 0.669858 0.006269 0.116386 0.131 Uiso 1 1 calc GR . . . .
C02E C 0.5842(2) 0.1536(3) 0.0930(3) 0.0954(17) Uani 1 1 d . . . . .
H02R H 0.583102 0.106026 0.067570 0.115 Uiso 1 1 calc R . . . .
H02S H 0.584470 0.134039 0.131964 0.115 Uiso 1 1 calc R . . . .
C02F C 0.6204(3) 0.2772(4) 0.0685(3) 0.107(2) Uani 1 1 d . . . . .
H02T H 0.640821 0.285669 0.037059 0.128 Uiso 1 1 calc R . . . .
H02U H 0.632448 0.322675 0.096414 0.128 Uiso 1 1 calc R . . . .
C02G C 0.5515(3) 0.2719(4) 0.0452(3) 0.108(2) Uani 1 1 d . . . . .
H02V H 0.531187 0.321776 0.054701 0.130 Uiso 1 1 calc R . . . .
H02W H 0.539677 0.266178 0.002501 0.130 Uiso 1 1 calc R . . . .
C02H C 0.8277(3) 0.5629(4) 0.5391(3) 0.1027(18) Uani 1 1 d . . . . .
H02 H 0.810585 0.605439 0.559807 0.123 Uiso 1 1 calc R . . . .
HB H 0.806677 0.510635 0.542864 0.123 Uiso 1 1 calc R . . . .
C02I C 0.9285(3) 0.0240(4) 0.2231(3) 0.113(2) Uani 1 1 d . . . . .
H02O H 0.934053 0.036852 0.185069 0.170 Uiso 1 1 calc GR . . . .
H02P H 0.936415 -0.034087 0.231144 0.170 Uiso 1 1 calc GR . . . .
H02Q H 0.958957 0.055876 0.253011 0.170 Uiso 1 1 calc GR . . . .
C02J C 0.8792(3) 0.6166(5) 0.4737(3) 0.123(2) Uani 1 1 d . . . . .
H0AA H 0.890254 0.591335 0.440448 0.148 Uiso 1 1 calc R . . . .
HC H 0.877256 0.676273 0.468251 0.148 Uiso 1 1 calc R . . . .
C02L C 0.9227(3) 0.5971(7) 0.5234(4) 0.173(5) Uani 1 1 d . . . . .
H1AA H 0.944203 0.647074 0.542168 0.207 Uiso 1 1 calc R . . . .
HD H 0.955558 0.561310 0.515143 0.207 Uiso 1 1 calc R . . . .
C02O C 0.6529(5) -0.1630(6) 0.5445(5) 0.159(3) Uani 1 1 d . . . . .
H2AA H 0.621345 -0.172003 0.566503 0.191 Uiso 1 1 calc R . . . .
HE H 0.663231 -0.104380 0.544490 0.191 Uiso 1 1 calc R . . . .
C02P C 0.6393(3) 0.2023(6) 0.0963(5) 0.180(5) Uani 1 1 d . . . . .
H02X H 0.663116 0.211789 0.137459 0.216 Uiso 1 1 calc R . . . .
H02Y H 0.668059 0.173599 0.077546 0.216 Uiso 1 1 calc R . . . .
C02Q C 0.6310(6) -0.1974(6) 0.4847(5) 0.184(5) Uani 1 1 d . . . . .
H3AA H 0.608004 -0.249306 0.484694 0.221 Uiso 1 1 calc R . . . .
HF H 0.601878 -0.158940 0.458169 0.221 Uiso 1 1 calc R . . . .
C02R C 0.6857(7) -0.2101(9) 0.4671(6) 0.219(7) Uani 1 1 d . . . . .
H4AA H 0.702943 -0.158501 0.456635 0.263 Uiso 1 1 calc R . . . .
HG H 0.677664 -0.248362 0.434058 0.263 Uiso 1 1 calc R . . . .
C02S C 0.7264(6) -0.2440(8) 0.5179(4) 0.184(5) Uani 1 1 d . . . . .
H5AA H 0.721897 -0.303931 0.516279 0.220 Uiso 1 1 calc R . . . .
HH H 0.771342 -0.230692 0.520122 0.220 Uiso 1 1 calc R . . . .
O24 O 0.7126(7) -0.2154(12) 0.5669(6) 0.370(10) Uani 1 1 d . . . . .
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P003 Cu01 P002 99.73(3) . . ?
O23 Cu01 P002 115.85(8) . . ?
O23 Cu01 P003 101.49(8) . . ?
N8 Cu01 P002 117.79(8) . . ?
N8 Cu01 P003 134.08(8) . . ?
N8 Cu01 O23 85.83(10) . . ?
C30 P002 Cu01 118.68(11) . . ?
C30 P002 C32 104.18(15) . . ?
C30 P002 C00J 102.57(15) . . ?
C32 P002 Cu01 107.19(10) . . ?
C00J P002 Cu01 117.09(11) . . ?
C00J P002 C32 105.78(15) . . ?
C35 P003 Cu01 118.00(12) . . ?
C35 P003 C34 107.39(15) . . ?
C35 P003 C00R 101.35(15) . . ?
C34 P003 Cu01 103.00(10) . . ?
C34 P003 C00R 102.47(16) . . ?
C00R P003 Cu01 122.89(12) . . ?
F00S P004 F01F 178.8(3) . . ?
F00S P004 F024 89.9(3) . . ?
F01P P004 F00S 91.9(2) . . ?
F01P P004 F01F 87.0(2) . . ?
F01P P004 F01V 176.0(3) . . ?
F01P P004 F024 91.0(4) . . ?
F01P P004 F02A 88.4(4) . . ?
F01V P004 F00S 91.9(2) . . ?
F01V P004 F01F 89.2(3) . . ?
F01V P004 F024 87.9(4) . . ?
F01V P004 F02A 92.7(3) . . ?
F024 P004 F01F 89.7(2) . . ?
F02A P004 F00S 90.6(3) . . ?
F02A P004 F01F 89.7(3) . . ?
F02A P004 F024 179.2(4) . . ?
C00E O23 Cu01 131.6(2) . . ?
C00W O006 C01T 117.0(3) . . ?
C00E N007 C00I 126.8(3) . . ?
C00E N007 C01M 122.2(3) . . ?
C00I N007 C01M 109.4(3) . . ?
C00I N8 Cu01 126.1(2) . . ?
C00I N8 C00W 115.5(3) . . ?
C00W N8 Cu01 117.8(2) . . ?
C34 C009 C31 121.0(3) . . ?
C34 C009 C33 119.8(3) . . ?
C33 C009 C31 119.1(3) . . ?
C32 C31 C009 121.5(3) . . ?
C32 C31 C00M 119.7(3) . . ?
C00M C31 C009 118.8(3) . . ?
C36 C35 P003 122.3(3) . . ?
C00T C35 P003 117.8(3) . . ?
C00T C35 C36 119.8(3) . . ?
C00L C36 C35 120.4(4) . . ?
C009 C34 P003 122.9(3) . . ?
C009 C34 C00O 119.2(3) . . ?
C00O C34 P003 117.3(2) . . ?
O23 C00E N007 123.4(3) . . ?
O23 C00E C010 119.7(3) . . ?
N007 C00E C010 116.9(3) . . ?
C00P C30 P002 117.4(2) . . ?
C00P C30 C01A 118.1(3) . . ?
C01A C30 P002 124.3(3) . . ?
C00N C33 C009 119.5(3) . . ?
C00V C33 C009 121.7(3) . . ?
C00V C33 C00N 118.8(3) . . ?
C31 C32 P002 121.5(2) . . ?
C31 C32 C00Y 119.4(3) . . ?
C00Y C32 P002 118.5(3) . . ?
N8 C00I N007 125.3(3) . . ?
N8 C00I C01B 124.7(4) . . ?
C01B C00I N007 110.0(3) . . ?
C00K C00J P002 118.0(2) . . ?
C00K C00J C012 119.2(3) . . ?
C012 C00J P002 122.7(3) . . ?
C00J C00K C011 121.1(3) . . ?
C36 C00L C018 120.7(4) . . ?
C01E C00L C36 118.5(4) . . ?
C01E C00L C018 120.7(4) . . ?
C00Z C00M C31 122.3(3) . . ?
C016 C00M C31 119.6(3) . . ?
C016 C00M C00Z 118.1(3) . . ?
C00Q C00N C33 119.2(3) . . ?
C00Q C00N C01H 121.7(4) . . ?
C01H C00N C33 119.2(3) . . ?
C00Q C00O C34 121.7(3) . . ?
C30 C00P C00X 122.3(3) . . ?
C00O C00Q C00N 120.4(3) . . ?
C01C C00R P003 123.6(3) . . ?
C01K C00R P003 118.0(3) . . ?
C01K C00R C01C 118.3(3) . . ?
C35 C00T C014 121.0(4) . . ?
C01D N9 C025 116.8(4) . . ?
C013 C00V C33 120.1(4) . . ?
O006 C00W C019 124.0(3) . . ?
N8 C00W O006 111.5(3) . . ?
N8 C00W C019 124.5(4) . . ?
C00P C00X C02D 120.7(4) . . ?
C01O C00X C00P 117.7(4) . . ?
C01O C00X C02D 121.6(4) . . ?
C017 C00Y C32 121.5(4) . . ?
C01G C00Z C00M 120.8(4) . . ?
C01N C010 C00E 119.8(3) . . ?
C00K C011 C01Y 121.0(4) . . ?
C015 C011 C00K 117.8(4) . . ?
C015 C011 C01Y 121.2(4) . . ?
C00J C012 C01L 120.4(4) . . ?
C00V C013 C01I 120.8(4) . . ?
C00T C014 C01Z 121.2(4) . . ?
C01E C014 C00T 117.6(4) . . ?
C01E C014 C01Z 121.1(4) . . ?
C011 C015 C01L 123.0(4) . . ?
C00M C016 C021 119.5(4) . . ?
C017 C016 C00M 118.9(3) . . ?
C017 C016 C021 121.6(4) . . ?
C00Y C017 C016 120.9(4) . . ?
C01U C019 C00W 117.5(4) . . ?
C01W C01A C30 120.5(4) . . ?
C00I C01B C026 110.1(4) . . ?
C01U C01B C00I 118.1(4) . . ?
C01U C01B C026 131.8(4) . . ?
C01R C01C C00R 121.5(4) . . ?
N9 C01D C01N 117.5(4) . . ?
N9 C01D C01X 122.4(4) . . ?
C01X C01D C01N 120.1(4) . . ?
C00L C01E C014 122.5(3) . . ?
C00Z C01G C023 121.1(4) . . ?
C01I C01H C00N 120.7(4) . . ?
C01H C01I C013 120.5(4) . . ?
C01K C01J C028 121.0(4) . . ?
C01S C01J C01K 118.3(4) . . ?
C01S C01J C028 120.7(4) . . ?
C00R C01K C01J 121.3(4) . . ?
C012 C01L C029 119.6(4) . . ?
C015 C01L C012 118.4(3) . . ?
C015 C01L C029 122.0(4) . . ?
N007 C01M C026 104.8(3) . . ?
C010 C01N C01D 125.2(4) . . ?
C01W C01O C00X 122.1(4) . . ?
C02G O01Q C02E 108.1(4) . . ?
C01C C01R C02B 121.0(4) . . ?
C01S C01R C01C 118.0(4) . . ?
C01S C01R C02B 120.9(4) . . ?
C01R C01S C01J 122.5(4) . . ?
C01B C01U C019 119.6(4) . . ?
C01A C01W C02I 119.6(5) . . ?
C01O C01W C01A 119.2(4) . . ?
C01O C01W C02I 121.2(4) . . ?
C01D C01X C027 118.9(5) . . ?
C027 C020 C025 119.8(5) . . ?
C023 C021 C016 120.3(4) . . ?
C02H O022 C02L 107.6(5) . . ?
C021 C023 C01G 120.2(4) . . ?
N9 C025 C020 123.3(5) . . ?
C01B C026 C01M 104.0(3) . . ?
C020 C027 C01X 118.8(5) . . ?
C02H C02C C02J 104.7(5) . . ?
O01Q C02E C02P 106.1(5) . . ?
C02P C02F C02G 105.3(5) . . ?
O01Q C02G C02F 107.9(5) . . ?
O022 C02H C02C 106.7(5) . . ?
C02L C02J C02C 106.2(6) . . ?
C02J C02L O022 111.3(5) . . ?
C02Q C02O O24 97.6(9) . . ?
C02F C02P C02E 109.6(5) . . ?
C02R C02Q C02O 106.5(11) . . ?
C02Q C02R C02S 100.4(10) . . ?
O24 C02S C02R 111.7(10) . . ?
C02S O24 C02O 105.2(11) . . ?
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
Cu01 P002 2.2676(8) . ?
Cu01 P003 2.2558(9) . ?
Cu01 O23 2.110(2) . ?
Cu01 N8 2.069(3) . ?
P002 C30 1.822(4) . ?
P002 C32 1.842(3) . ?
P002 C00J 1.828(4) . ?
P003 C35 1.830(3) . ?
P003 C34 1.837(3) . ?
P003 C00R 1.842(3) . ?
P004 F00S 1.553(4) . ?
P004 F01F 1.636(4) . ?
P004 F01P 1.536(4) . ?
P004 F01V 1.537(4) . ?
P004 F024 1.570(5) . ?
P004 F02A 1.545(5) . ?
O23 C00E 1.220(4) . ?
O006 C00W 1.358(5) . ?
O006 C01T 1.439(5) . ?
N007 C00E 1.367(5) . ?
N007 C00I 1.409(5) . ?
N007 C01M 1.490(5) . ?
N8 C00I 1.326(4) . ?
N8 C00W 1.349(5) . ?
C009 C31 1.497(5) . ?
C009 C34 1.389(4) . ?
C009 C33 1.435(5) . ?
C31 C32 1.390(5) . ?
C31 C00M 1.436(4) . ?
C35 C36 1.399(5) . ?
C35 C00T 1.379(5) . ?
C36 C00L 1.391(5) . ?
C34 C00O 1.417(5) . ?
C00E C010 1.474(5) . ?
C30 C00P 1.385(5) . ?
C30 C01A 1.402(5) . ?
C33 C00N 1.422(5) . ?
C33 C00V 1.417(5) . ?
C32 C00Y 1.412(5) . ?
C00I C01B 1.395(5) . ?
C00J C00K 1.393(5) . ?
C00J C012 1.394(5) . ?
C00K C011 1.394(5) . ?
C00L C018 1.494(6) . ?
C00L C01E 1.387(6) . ?
C00M C00Z 1.420(5) . ?
C00M C016 1.416(5) . ?
C00N C00Q 1.408(5) . ?
C00N C01H 1.418(5) . ?
C00O C00Q 1.369(5) . ?
C00P C00X 1.389(5) . ?
C00R C01C 1.393(5) . ?
C00R C01K 1.379(5) . ?
C00T C014 1.406(5) . ?
N9 C01D 1.337(5) . ?
N9 C025 1.352(6) . ?
C00V C013 1.375(5) . ?
C00W C019 1.391(5) . ?
C00X C01O 1.380(6) . ?
C00X C02D 1.510(6) . ?
C00Y C017 1.364(5) . ?
C00Z C01G 1.361(5) . ?
C010 C01N 1.321(6) . ?
C011 C015 1.377(6) . ?
C011 C01Y 1.505(6) . ?
C012 C01L 1.397(6) . ?
C013 C01I 1.405(6) . ?
C014 C01E 1.392(6) . ?
C014 C01Z 1.498(6) . ?
C015 C01L 1.380(6) . ?
C016 C017 1.411(6) . ?
C016 C021 1.419(5) . ?
C019 C01U 1.384(6) . ?
C01A C01W 1.387(6) . ?
C01B C01U 1.366(6) . ?
C01B C026 1.490(6) . ?
C01C C01R 1.391(5) . ?
C01D C01N 1.471(6) . ?
C01D C01X 1.384(6) . ?
C01G C023 1.392(7) . ?
C01H C01I 1.357(6) . ?
C01J C01K 1.393(5) . ?
C01J C01S 1.378(7) . ?
C01J C028 1.513(6) . ?
C01L C029 1.511(5) . ?
C01M C026 1.533(7) . ?
C01O C01W 1.376(7) . ?
O01Q C02E 1.407(7) . ?
O01Q C02G 1.396(7) . ?
C01R C01S 1.369(7) . ?
C01R C02B 1.503(7) . ?
C01W C02I 1.513(6) . ?
C01X C027 1.389(7) . ?
C020 C025 1.363(8) . ?
C020 C027 1.339(8) . ?
C021 C023 1.368(7) . ?
O022 C02H 1.391(7) . ?
O022 C02L 1.432(8) . ?
C02C C02H 1.455(8) . ?
C02C C02J 1.513(8) . ?
C02E C02P 1.428(8) . ?
C02F C02G 1.448(8) . ?
C02F C02P 1.406(9) . ?
C02J C02L 1.337(9) . ?
C02O C02Q 1.494(14) . ?
C02O O24 1.526(14) . ?
C02Q C02R 1.388(16) . ?
C02R C02S 1.405(14) . ?
C02S O24 1.380(14) . ?
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 -0.199 -0.927 1538.3 422.1 ?
2 0.317 0.117 0.105 9.0 0.0 ?
3 0.317 0.383 0.605 9.0 0.0 ?
4 0.500 0.000 0.500 54.8 0.0 ?
5 0.500 0.500 0.000 54.8 0.0 ?
6 0.683 0.617 0.395 9.0 0.0 ?
7 0.683 0.883 0.895 9.0 0.0 ?
