#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:52:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716093.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_7716093
loop_
_publ_author_name
'Rijwan, ?'
'Arjmand, Farukh'
'Tabassum, Sartaj'
_publ_section_title
;
 Repurposing the antihistamine drug bilastine as an anti-cancer metallic
 drug entity: synthesis and single-crystal X-ray structure analysis of
 metal-based bilastine and phen [Co(II), Cu(II) and Zn(II)] tailored
 anticancer chemotherapeutic agents against resistant cancer cells.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10126
_journal_page_last               10141
_journal_paper_doi               10.1039/d4dt00426d
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety
'2(C52 H52 Co N7 O3), 2(Cl O4), 2[C3H7NO], 4[CH3OH]'
_chemical_formula_sum            'C114 H134 Cl2 Co2 N16 O20'
_chemical_formula_weight         2237.202
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_Int_Tables_number      7
_audit_creation_date             2024-05-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.999(8)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.8983(10)
_cell_length_b                   13.9966(10)
_cell_length_c                   15.2105(10)
_cell_measurement_reflns_used    18408
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8930
_cell_measurement_theta_min      2.0410
_cell_volume                     2743.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9509
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  83.00   0.50   11.83    --   10.55  19.00 -60.00  186
  2  ω     -5.00  77.00   0.50   11.83    --   10.55  37.00 120.00  164
  3  ω     -5.00  46.00   0.50   11.83    --   10.55 -99.00 -60.00  102
  4  ω     20.00  71.00   0.50   11.83    --   10.55-140.00 -24.00  102
  5  ω     -5.00  22.00   0.50   11.83    --  -11.09 -99.00-180.00   54
  6  ω    -23.00  18.00   0.50   11.83    --  -11.09 -99.00-150.00   82
  7  ω    -15.00  24.00   0.50   11.83    --  -11.09 -99.00 -30.00   78
  8  ω    -18.00  46.00   0.50   11.83    --   10.55 -99.00  30.00  128
  9  ω     14.00  64.00   0.50   11.83    --   10.55-129.00 148.00  100
 10  ω    -11.00  15.00   0.50   11.83    --  -11.09 -99.00  60.00   52
 11  ω    -19.00  21.00   0.50   11.83    --  -11.09 -99.00 120.00   80
 12  ω    -21.00   4.00   0.50   11.83    --  -11.09 -37.00  60.00   50
 13  ω    -37.00   4.00   0.50   11.83    --  -11.09 -19.00  90.00   82
 14  ω    -23.00  48.00   0.50   11.83    --  -11.09  37.00  60.00  142
 15  ω    -26.00  55.00   0.50   11.83    --  -11.09  37.00 -90.00  162
 16  ω    -46.00  18.00   0.50   11.83    --   10.55 -37.00 -60.00  128
 17  ω    -66.00 -41.00   0.50   11.83    --  -11.09 -37.00  60.00   50
 18  ω    -82.00 -51.00   0.50   11.83    --  -11.09 -19.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0039320000
_diffrn_orient_matrix_UB_12      -0.0503946000
_diffrn_orient_matrix_UB_13      -0.0018933000
_diffrn_orient_matrix_UB_21      -0.0221928000
_diffrn_orient_matrix_UB_22      -0.0046588000
_diffrn_orient_matrix_UB_23      0.0348280000
_diffrn_orient_matrix_UB_31      -0.0502837000
_diffrn_orient_matrix_UB_32      -0.0018909000
_diffrn_orient_matrix_UB_33      -0.0362421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9509
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40566
_diffrn_reflns_point_group_measured_fraction_full 0.9723
_diffrn_reflns_point_group_measured_fraction_max 0.8996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             1179.774
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.5625
_refine_diff_density_min         -0.4737
_refine_diff_density_rms         0.0556
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.078(9)
_refine_ls_d_res_high            0.7727
_refine_ls_d_res_low             9.9345
_refine_ls_goodness_of_fit_ref   0.9623
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    102
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11191
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.9622
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          -0.0050
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0811P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.848
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                7065
_reflns_number_total             11191
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00426d2.cif
_cod_data_source_block           R1E
_cod_depositor_comments
'Adding full bibliography for 7716091--7716093.cif.'
_cod_original_sg_symbol_Hall     ' P -2yac'
_cod_database_code               7716093
_chemical_oxdiff_formula         'C88 H94 Co2 N22 O12 Cl1 '
_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
 C020-N00E
 1.64 with sigma of 0.02
 C01Y-C020
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C01T) = Uanis(C01N) = Uanis(C1) = Uanis(C016) = Uanis(C00Z)
4. Others
 Fixed Sof: O00X(0.85) H(0.15) Ha(0.15) H01x(0.85) H01y(0.85) Hb(0.15)
 Hc(0.15) H01z(0.85) Hd(0.85) C01Y(0.65) H01(0.65) He(0.65) C020(0.65)
 H02a(0.65) H02b(0.65) C3(0.35) H3a(0.35) H3b(0.35) C2(0.35) H2a(0.35)
 H2b(0.35) O9(0.15)
5.a Ternary CH refined with riding coordinates:
 C00S(H00S)
5.b Secondary CH2 refined with riding coordinates:
 C010(H01a,H01b), C01G(H01k,H01l), C01K(H01n,H01o), C01L(H01p,H01q), C01S(H01u,
 H01v), C01U(H,Ha), C01U(H01x,H01y), C01X(Hb,Hc), C01X(H01z,Hd), C01Y(H01,He),
 C020(H02a,H02b), C3(H3a,H3b), C2(H2a,H2b)
5.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01f), C01B(H01g), C01C(H01h), C01D(H01i),
 C01F(H01j), C01J(H01m), C01M(H01r), C01N(H01s), C01O(H01t), C01T(H01w)
5.d Idealised Me refined as rotating group:
 C00U(H00a,H00b,H00c), C015(H01c,H01d,H01e), C01Z(H1,Hf,Hg)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.741
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co01 Co 0.67920(5) 0.04708(3) 0.93737(4) 0.05441(15) Uani 1.000000 . . .
O004 O 0.5975(2) 0.1801(2) 0.89368(19) 0.0624(8) Uani 1.000000 . . .
N005 N 0.6374(3) 0.0343(3) 1.0555(3) 0.0588(10) Uani 1.000000 . . .
C006 C 0.7011(4) -0.0253(3) 1.1229(3) 0.0591(12) Uani 1.000000 . . .
N007 N 0.5609(3) -0.0418(2) 0.8459(3) 0.0588(10) Uani 1.000000 . . .
O008 O 0.7627(2) 0.1786(2) 0.9789(2) 0.0607(8) Uani 1.000000 . . .
N009 N 0.7994(3) -0.0459(2) 1.0251(3) 0.0531(9) Uani 1.000000 . . .
N00A N 0.4167(3) 0.5889(3) 0.0183(2) 0.0697(10) Uani 1.000000 . . .
N00B N 0.3785(3) 0.4341(3) 0.0218(2) 0.0650(9) Uani 1.000000 . . .
C00C C 0.6845(4) -0.0461(4) 1.2088(3) 0.0717(15) Uani 1.000000 . . .
C00D C 0.5672(3) -0.0575(3) 0.7625(3) 0.0519(11) Uani 1.000000 . . .
N00E N 0.5037(3) 0.4168(3) 0.3604(3) 0.0864(13) Uani 1.000000 D . .
C00F C 0.4947(4) -0.1126(4) 0.6880(3) 0.0679(13) Uani 1.000000 . . .
C00G C 0.4153(3) 0.5089(3) 0.0723(3) 0.0590(11) Uani 1.000000 . . .
C00H C 0.9552(4) -0.1357(4) 1.0790(4) 0.0712(13) Uani 1.000000 . . .
H00H H 1.0124(4) -0.1572(4) 1.0670(4) 0.0855(16) Uiso 1.000000 R . .
C00I C 0.6783(4) 0.2249(3) 0.9334(3) 0.0538(8) Uani 1.000000 . . .
N00K N 0.7212(3) 0.0355(2) 0.8177(3) 0.0571(10) Uani 1.000000 . . .
C00L C 0.9462(4) -0.1581(4) 1.1607(4) 0.0790(15) Uani 1.000000 . . .
H00L H 0.9954(4) -0.1964(4) 1.2050(4) 0.0948(17) Uiso 1.000000 R . .
C00M C 0.5990(4) -0.0028(4) 1.2201(4) 0.0791(14) Uani 1.000000 . . .
H00M H 0.5854(4) -0.0134(4) 1.2747(4) 0.0949(17) Uiso 1.000000 R . .
C00N C 0.6797(4) 0.3331(3) 0.9272(3) 0.0565(9) Uani 1.000000 . . .
C00O C 0.4773(4) -0.0761(4) 0.8589(3) 0.0634(12) Uani 1.000000 . . .
H00O H 0.4706(4) -0.0644(4) 0.9165(3) 0.0761(14) Uiso 1.000000 R . .
C00P C 0.8595(3) -0.1219(3) 1.1788(3) 0.0599(12) Uani 1.000000 . . .
C00Q C 0.8788(4) -0.0799(4) 1.0100(4) 0.0722(13) Uani 1.000000 . . .
H00Q H 0.8857(4) -0.0673(4) 0.9526(4) 0.0866(16) Uiso 1.000000 R . .
C00R C 0.5090(4) -0.1265(4) 0.6037(4) 0.0856(17) Uani 1.000000 . . .
H00R H 0.4629(4) -0.1656(4) 0.5576(4) 0.103(2) Uiso 1.000000 R . .
C00S C 0.4555(4) 0.5089(4) 0.1781(3) 0.0691(13) Uani 1.000000 . . .
H00S H 0.4805(4) 0.5734(4) 0.2001(3) 0.0829(15) Uiso 1.000000 R . .
C00T C 0.6398(3) 0.3595(3) 0.8214(3) 0.0572(10) Uani 1.000000 . . .
C00U C 0.7893(3) 0.3747(4) 0.9748(3) 0.0719(12) Uani 1.000000 . . .
H00a H 0.8360(6) 0.3420(16) 0.9519(18) 0.1078(18) Uiso 1.000000 GR . .
H00b H 0.7882(6) 0.4415(6) 0.960(2) 0.1078(18) Uiso 1.000000 GR . .
H00c H 0.8122(11) 0.367(2) 1.0423(4) 0.1078(18) Uiso 1.000000 GR . .
C00V C 0.7880(4) -0.0659(3) 1.1089(3) 0.0550(11) Uani 1.000000 . . .
C00W C 0.3539(3) 0.4596(4) -0.0723(3) 0.0670(12) Uani 1.000000 . . .
O00X O 0.5751(4) 0.6928(4) -0.0199(3) 0.1150(16) Uani 0.850000 . P 1
C00Y C 0.5563(4) 0.0743(4) 1.0687(3) 0.0660(12) Uani 1.000000 . . .
H00Y H 0.5132(4) 0.1156(4) 1.0230(3) 0.0792(15) Uiso 1.000000 R . .
C00Z C 0.6859(4) 0.3194(4) 0.7638(3) 0.0975(8) Uani 1.000000 . . .
H00Z H 0.7436(4) 0.2802(4) 0.7902(3) 0.1170(10) Uiso 1.000000 R . .
C010 C 0.5452(4) 0.4406(4) 0.2190(3) 0.0827(15) Uani 1.000000 . . .
H01a H 0.5995(4) 0.4579(4) 0.1964(3) 0.0992(18) Uiso 1.000000 R . .
H01b H 0.5222(4) 0.3765(4) 0.1969(3) 0.0992(18) Uiso 1.000000 R . .
C011 C 0.8405(4) -0.1417(4) 1.2630(3) 0.0772(15) Uani 1.000000 . . .
H011 H 0.8869(4) -0.1797(4) 1.3100(3) 0.0927(18) Uiso 1.000000 R . .
C012 C 0.5890(4) -0.0847(5) 0.5858(3) 0.0817(15) Uani 1.000000 . . .
H012 H 0.5934(4) -0.0909(5) 0.5265(3) 0.0981(18) Uiso 1.000000 R . .
C013 C 0.6548(3) -0.0167(4) 0.7456(3) 0.0545(11) Uani 1.000000 . . .
C014 C 0.3777(3) 0.5563(4) -0.0748(3) 0.0678(12) Uani 1.000000 . . .
C015 C 0.6116(4) 0.3697(4) 0.9781(3) 0.0768(13) Uani 1.000000 . . .
H01c H 0.615(2) 0.4382(4) 0.981(2) 0.1152(19) Uiso 1.000000 GR . .
H01d H 0.5412(6) 0.350(2) 0.9439(13) 0.1152(19) Uiso 1.000000 GR . .
H01e H 0.6354(17) 0.344(2) 1.0410(9) 0.1152(19) Uiso 1.000000 GR . .
C016 C 0.6473(4) 0.3370(4) 0.6680(3) 0.0975(8) Uani 1.000000 . . .
H016 H 0.6803(4) 0.3098(4) 0.6310(3) 0.1170(10) Uiso 1.000000 R . .
C017 C 0.7585(4) -0.1069(4) 1.2753(3) 0.0734(14) Uani 1.000000 . . .
H017 H 0.7482(4) -0.1230(4) 1.3305(3) 0.0881(17) Uiso 1.000000 R . .
C018 C 0.3136(3) 0.4085(5) -0.1551(3) 0.0906(16) Uani 1.000000 . . .
H018 H 0.2965(3) 0.3443(5) -0.1549(3) 0.1087(19) Uiso 1.000000 R . .
C019 C 0.3990(4) -0.1291(4) 0.7895(4) 0.0771(15) Uani 1.000000 . . .
H019 H 0.3419(4) -0.1516(4) 0.8011(4) 0.0925(18) Uiso 1.000000 R . .
C01A C 0.7973(4) 0.0767(4) 0.8014(4) 0.0756(14) Uani 1.000000 . . .
H01f H 0.8416(4) 0.1160(4) 0.8487(4) 0.0908(17) Uiso 1.000000 R . .
C01B C 0.4087(4) -0.1467(3) 0.7054(3) 0.0674(13) Uani 1.000000 . . .
H01g H 0.3578(4) -0.1817(3) 0.6589(3) 0.0809(15) Uiso 1.000000 R . .
C01C C 0.8168(4) 0.0665(4) 0.7199(4) 0.0787(15) Uani 1.000000 . . .
H01h H 0.8742(4) 0.0954(4) 0.7136(4) 0.0944(18) Uiso 1.000000 R . .
C01D C 0.3638(4) 0.6037(5) -0.1579(4) 0.0848(16) Uani 1.000000 . . .
H01i H 0.3815(4) 0.6677(5) -0.1588(4) 0.1017(19) Uiso 1.000000 R . .
C01F C 0.2993(4) 0.4561(6) -0.2397(3) 0.103(2) Uani 1.000000 . . .
H01j H 0.2741(4) 0.4226(6) -0.2966(3) 0.124(3) Uiso 1.000000 R . .
C01G C 0.4519(5) 0.6829(3) 0.0495(4) 0.0974(18) Uani 1.000000 . . .
H01k H 0.4373(5) 0.6969(3) 0.1057(4) 0.117(2) Uiso 1.000000 R . .
H01l H 0.4130(5) 0.7279(3) 0.0007(4) 0.117(2) Uiso 1.000000 R . .
C01I C 0.6659(4) -0.0311(4) 0.6597(3) 0.0642(13) Uani 1.000000 . . .
C01J C 0.5352(5) 0.0554(4) 1.1494(4) 0.0858(17) Uani 1.000000 . . .
H01m H 0.4771(5) 0.0826(4) 1.1557(4) 0.103(2) Uiso 1.000000 R . .
C01K C 0.3722(4) 0.4842(4) 0.2154(3) 0.0796(15) Uani 1.000000 . . .
H01n H 0.3440(4) 0.4217(4) 0.1918(3) 0.0956(18) Uiso 1.000000 R . .
H01o H 0.3164(4) 0.5304(4) 0.1920(3) 0.0956(18) Uiso 1.000000 R . .
C01L C 0.5888(4) 0.4415(4) 0.3257(3) 0.0893(16) Uani 1.000000 . . .
H01p H 0.6164(4) 0.5043(4) 0.3486(3) 0.107(2) Uiso 1.000000 R . .
H01q H 0.6447(4) 0.3955(4) 0.3496(3) 0.107(2) Uiso 1.000000 R . .
C01M C 0.3217(5) 0.5505(6) -0.2404(4) 0.0988(18) Uani 1.000000 . . .
H01r H 0.3082(5) 0.5805(6) -0.2983(4) 0.119(2) Uiso 1.000000 R . .
C01N C 0.5555(4) 0.4183(4) 0.7800(3) 0.0975(8) Uani 1.000000 . . .
H01s H 0.5242(4) 0.4478(4) 0.8172(3) 0.1170(10) Uiso 1.000000 R . .
C01O C 0.7496(4) 0.0124(5) 0.6481(4) 0.0886(16) Uani 1.000000 . . .
H01t H 0.7602(4) 0.0050(5) 0.5916(4) 0.106(2) Uiso 1.000000 R . .
C01S C 0.4147(4) 0.4834(5) 0.3243(4) 0.0919(18) Uani 1.000000 . . .
H01u H 0.4367(4) 0.5473(5) 0.3483(4) 0.110(2) Uiso 1.000000 R . .
H01v H 0.3606(4) 0.4635(5) 0.3462(4) 0.110(2) Uiso 1.000000 R . .
C01T C 0.5173(4) 0.4336(4) 0.6829(3) 0.0975(8) Uani 1.000000 . . .
H01w H 0.4595(4) 0.4726(4) 0.6557(3) 0.1170(10) Uiso 1.000000 R . .
C01U C 0.6756(7) 0.6999(8) -0.0152(6) 0.152(4) Uani 1.000000 . . .
H H 0.7471(7) 0.7045(8) 0.0287(6) 0.183(4) Uiso 0.150000 R P 2
Ha H 0.6448(7) 0.7618(8) -0.0139(6) 0.183(4) Uiso 0.150000 R P 2
H01x H 0.7168(7) 0.6490(8) 0.0246(6) 0.183(4) Uiso 0.850000 R P 1
H01y H 0.7048(7) 0.7603(8) 0.0139(6) 0.183(4) Uiso 0.850000 R P 1
C01X C 0.5669(5) 0.6979(5) 0.0722(5) 0.121(2) Uani 1.000000 . . .
Hb H 0.5753(5) 0.7651(5) 0.0611(5) 0.145(3) Uiso 0.150000 R P 2
Hc H 0.6013(5) 0.6880(5) 0.1400(5) 0.145(3) Uiso 0.150000 R P 2
H01z H 0.5896(5) 0.7597(5) 0.1016(5) 0.145(3) Uiso 0.850000 R P 1
Hd H 0.6080(5) 0.6483(5) 0.1141(5) 0.145(3) Uiso 0.850000 R P 1
C01Y C 0.4993(6) 0.3893(9) 0.5173(6) 0.100(3) Uani 0.650000 D P 1
H01 H 0.4355(6) 0.4256(9) 0.5012(6) 0.120(4) Uiso 0.650000 R P 1
He H 0.4820(6) 0.3238(9) 0.4963(6) 0.120(4) Uiso 0.650000 R P 1
C01Z C 0.6816(7) 0.6938(7) -0.1092(8) 0.185(4) Uani 1.000000 . . .
H1 H 0.619(3) 0.666(6) -0.1532(17) 0.278(6) Uiso 1.000000 GR . .
Hf H 0.691(7) 0.7566(10) -0.130(3) 0.278(6) Uiso 1.000000 GR . .
Hg H 0.739(4) 0.654(5) -0.1058(16) 0.278(6) Uiso 1.000000 GR . .
C020 C 0.5660(6) 0.4313(7) 0.4731(6) 0.073(2) Uani 0.650000 D P 1
H02a H 0.6326(6) 0.3990(7) 0.4939(6) 0.087(3) Uiso 0.650000 R P 1
H02b H 0.5775(6) 0.4986(7) 0.4886(6) 0.087(3) Uiso 0.650000 R P 1
Cl1 Cl 0.68706(13) 0.16057(13) 0.42650(10) 0.1132(5) Uani 1.000000 . . .
O6 O 0.6749(4) 0.2108(4) 0.3434(3) 0.159(2) Uani 1.000000 . . .
O4 O 0.7694(5) 0.0920(6) 0.4444(4) 0.197(3) Uani 1.000000 . . .
O3 O 0.5958(4) 0.1158(5) 0.4178(4) 0.172(2) Uani 1.000000 . . .
O5 O 0.7125(5) 0.2228(6) 0.5010(4) 0.212(3) Uani 1.000000 . . .
C1 C 0.5625(4) 0.3928(5) 0.6257(3) 0.0975(8) Uani 1.000000 . . .
C3 C 0.5144(11) 0.3787(13) 0.4591(8) 0.082(5) Uani 0.350000 . P 2
H3a H 0.4465(11) 0.3630(13) 0.4592(8) 0.098(6) Uiso 0.350000 R P 2
H3b H 0.5563(11) 0.3211(13) 0.4737(8) 0.098(6) Uiso 0.350000 R P 2
C2 C 0.5651(11) 0.4547(13) 0.5328(8) 0.106(7) Uani 0.350000 . P 2
H2a H 0.5242(11) 0.5128(13) 0.5219(8) 0.127(9) Uiso 0.350000 R P 2
H2b H 0.6352(11) 0.4694(13) 0.5378(8) 0.127(9) Uiso 0.350000 R P 2
O9 O 0.6317(8) 0.642(2) 0.0250(8) 0.120(11) Uani 0.150000 . P 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
N005 Co01 O004 93.15(13) . . ?
N007 Co01 O004 96.61(12) . . ?
N007 Co01 N005 96.72(15) . . ?
O008 Co01 O004 60.82(8) . . ?
O008 Co01 N005 96.54(13) . . ?
O008 Co01 N007 154.37(11) . . ?
N009 Co01 O004 156.29(12) . . ?
N009 Co01 N005 79.39(14) . . ?
N009 Co01 N007 106.54(10) . . ?
N009 Co01 O008 97.40(12) . . ?
C00I Co01 O004 29.59(12) . . ?
C00I Co01 N005 96.09(15) . . ?
C00I Co01 N007 125.19(15) . . ?
C00I Co01 O008 31.23(12) . . ?
C00I Co01 N009 128.18(15) . . ?
N00K Co01 O004 94.84(12) . . ?
N00K Co01 N005 170.72(11) . . ?
N00K Co01 N007 77.66(15) . . ?
N00K Co01 O008 91.50(12) . . ?
N00K Co01 N009 95.00(14) . . ?
N00K Co01 C00I 93.20(14) . . ?
C00I O004 Co01 90.6(2) . . ?
C006 N005 Co01 112.8(3) . . ?
C00Y N005 Co01 127.8(3) . . ?
C00Y N005 C006 119.4(4) . . ?
C00C C006 N005 121.8(5) . . ?
C00V C006 N005 118.9(4) . . ?
C00V C006 C00C 119.3(4) . . ?
C00D N007 Co01 114.5(3) . . ?
C00O N007 Co01 128.2(3) . . ?
C00O N007 C00D 117.1(4) . . ?
C00I O008 Co01 89.4(2) . . ?
C00Q N009 Co01 128.9(3) . . ?
C00V N009 Co01 111.6(3) . . ?
C00V N009 C00Q 119.4(4) . . ?
C014 N00A C00G 104.5(4) . . ?
C01G N00A C00G 128.8(4) . . ?
C01G N00A C014 126.7(4) . . ?
C00W N00B C00G 107.2(4) . . ?
C00M C00C C006 117.1(5) . . ?
C017 C00C C006 116.5(5) . . ?
C017 C00C C00M 126.3(5) . . ?
C00F C00D N007 124.8(4) . . ?
C013 C00D N007 117.7(4) . . ?
C013 C00D C00F 117.5(4) . . ?
C01S N00E C01L 112.5(4) . . ?
C020 N00E C01L 99.4(4) . . ?
C020 N00E C01S 110.8(4) . . ?
C3 N00E C01L 128.1(6) . . ?
C3 N00E C01S 109.9(6) . . ?
C3 N00E C020 36.5(6) . . ?
C00R C00F C00D 120.5(5) . . ?
C01B C00F C00D 115.7(4) . . ?
C01B C00F C00R 123.8(5) . . ?
N00B C00G N00A 113.1(4) . . ?
C00S C00G N00A 123.5(4) . . ?
C00S C00G N00B 123.3(4) . . ?
C00L C00H H00H 119.5(3) . . ?
C00Q C00H H00H 119.5(3) . . ?
C00Q C00H C00L 121.0(5) . . ?
O004 C00I Co01 59.8(2) . . ?
O008 C00I Co01 59.34(19) . . ?
O008 C00I O004 119.1(3) . . ?
C00N C00I Co01 177.3(3) . . ?
C00N C00I O004 120.6(4) . . ?
C00N C00I O008 120.2(4) . . ?
C013 N00K Co01 114.5(3) . . ?
C01A N00K Co01 129.2(3) . . ?
C01A N00K C013 116.1(4) . . ?
H00L C00L C00H 120.7(3) . . ?
C00P C00L C00H 118.5(5) . . ?
C00P C00L H00L 120.7(3) . . ?
H00M C00M C00C 120.4(3) . . ?
C01J C00M C00C 119.2(5) . . ?
C01J C00M H00M 120.4(3) . . ?
C00T C00N C00I 107.2(3) . . ?
C00U C00N C00I 112.5(4) . . ?
C00U C00N C00T 107.9(4) . . ?
C015 C00N C00I 106.3(4) . . ?
C015 C00N C00T 113.8(4) . . ?
C015 C00N C00U 109.2(4) . . ?
H00O C00O N007 118.4(3) . . ?
C019 C00O N007 123.2(5) . . ?
C019 C00O H00O 118.4(3) . . ?
C00V C00P C00L 117.8(4) . . ?
C011 C00P C00L 123.9(5) . . ?
C011 C00P C00V 118.3(4) . . ?
C00H C00Q N009 121.5(4) . . ?
H00Q C00Q N009 119.3(3) . . ?
H00Q C00Q C00H 119.3(3) . . ?
H00R C00R C00F 118.9(3) . . ?
C012 C00R C00F 122.2(5) . . ?
C012 C00R H00R 118.9(3) . . ?
H00S C00S C00G 108.0(3) . . ?
C010 C00S C00G 111.2(4) . . ?
C010 C00S H00S 108.0(3) . . ?
C01K C00S C00G 112.0(4) . . ?
C01K C00S H00S 108.0(3) . . ?
C01K C00S C010 109.4(4) . . ?
C00Z C00T C00N 119.7(4) . . ?
C01N C00T C00N 122.2(4) . . ?
C01N C00T C00Z 118.0(4) . . ?
H00a C00U C00N 109.5 . . ?
H00b C00U C00N 109.5 . . ?
H00b C00U H00a 109.5 . . ?
H00c C00U C00N 109.5 . . ?
H00c C00U H00a 109.5 . . ?
H00c C00U H00b 109.5 . . ?
N009 C00V C006 117.2(4) . . ?
C00P C00V C006 121.0(4) . . ?
C00P C00V N009 121.8(4) . . ?
C014 C00W N00B 107.9(4) . . ?
C018 C00W N00B 132.2(5) . . ?
C018 C00W C014 119.9(5) . . ?
C01X O00X C01U 113.0(6) . . ?
H00Y C00Y N005 119.3(3) . . ?
C01J C00Y N005 121.4(5) . . ?
C01J C00Y H00Y 119.3(3) . . ?
H00Z C00Z C00T 119.7(3) . . ?
C016 C00Z C00T 120.7(5) . . ?
C016 C00Z H00Z 119.7(3) . . ?
H01a C010 C00S 109.2(3) . . ?
H01b C010 C00S 109.2(3) . . ?
H01b C010 H01a 107.9 . . ?
C01L C010 C00S 112.0(4) . . ?
C01L C010 H01a 109.2(3) . . ?
C01L C010 H01b 109.2(3) . . ?
H011 C011 C00P 119.4(3) . . ?
C017 C011 C00P 121.1(5) . . ?
C017 C011 H011 119.4(3) . . ?
H012 C012 C00R 120.4(3) . . ?
C01I C012 C00R 119.2(5) . . ?
C01I C012 H012 120.4(3) . . ?
N00K C013 C00D 115.6(4) . . ?
C01I C013 C00D 120.4(4) . . ?
C01I C013 N00K 124.0(4) . . ?
C00W C014 N00A 107.2(4) . . ?
C01D C014 N00A 130.2(5) . . ?
C01D C014 C00W 122.6(4) . . ?
H01c C015 C00N 109.5 . . ?
H01d C015 C00N 109.5 . . ?
H01d C015 H01c 109.5 . . ?
H01e C015 C00N 109.5 . . ?
H01e C015 H01c 109.5 . . ?
H01e C015 H01d 109.5 . . ?
H016 C016 C00Z 119.0(3) . . ?
C1 C016 C00Z 122.0(5) . . ?
C1 C016 H016 119.0(3) . . ?
C011 C017 C00C 123.7(5) . . ?
H017 C017 C00C 118.2(3) . . ?
H017 C017 C011 118.2(3) . . ?
H018 C018 C00W 121.1(3) . . ?
C01F C018 C00W 117.8(6) . . ?
C01F C018 H018 121.1(4) . . ?
H019 C019 C00O 120.7(3) . . ?
C01B C019 C00O 118.6(5) . . ?
C01B C019 H019 120.7(3) . . ?
H01f C01A N00K 117.6(3) . . ?
C01C C01A N00K 124.9(5) . . ?
C01C C01A H01f 117.6(3) . . ?
C019 C01B C00F 120.6(4) . . ?
H01g C01B C00F 119.7(3) . . ?
H01g C01B C019 119.7(3) . . ?
H01h C01C C01A 120.9(3) . . ?
C01O C01C C01A 118.2(5) . . ?
C01O C01C H01h 120.9(3) . . ?
H01i C01D C014 122.0(3) . . ?
C01M C01D C014 116.0(6) . . ?
C01M C01D H01i 122.0(4) . . ?
H01j C01F C018 119.4(4) . . ?
C01M C01F C018 121.2(5) . . ?
C01M C01F H01j 119.4(3) . . ?
H01k C01G N00A 108.8(3) . . ?
H01l C01G N00A 108.8(3) . . ?
H01l C01G H01k 107.7 . . ?
C01X C01G N00A 113.9(5) . . ?
C01X C01G H01k 108.8(4) . . ?
C01X C01G H01l 108.8(3) . . ?
C013 C01I C012 120.0(5) . . ?
C01O C01I C012 123.0(5) . . ?
C01O C01I C013 116.9(4) . . ?
C00Y C01J C00M 121.1(5) . . ?
H01m C01J C00M 119.5(3) . . ?
H01m C01J C00Y 119.5(3) . . ?
H01n C01K C00S 109.3(3) . . ?
H01o C01K C00S 109.3(2) . . ?
H01o C01K H01n 108.0 . . ?
C01S C01K C00S 111.6(4) . . ?
C01S C01K H01n 109.3(4) . . ?
C01S C01K H01o 109.3(3) . . ?
C010 C01L N00E 109.0(4) . . ?
H01p C01L N00E 109.9(3) . . ?
H01p C01L C010 109.9(3) . . ?
H01q C01L N00E 109.9(3) . . ?
H01q C01L C010 109.9(3) . . ?
H01q C01L H01p 108.3 . . ?
C01F C01M C01D 122.4(5) . . ?
H01r C01M C01D 118.8(4) . . ?
H01r C01M C01F 118.8(3) . . ?
H01s C01N C00T 120.0(3) . . ?
C01T C01N C00T 120.0(5) . . ?
C01T C01N H01s 120.0(3) . . ?
C01I C01O C01C 119.8(5) . . ?
H01t C01O C01C 120.1(3) . . ?
H01t C01O C01I 120.1(3) . . ?
C01K C01S N00E 109.5(4) . . ?
H01u C01S N00E 109.8(3) . . ?
H01u C01S C01K 109.8(4) . . ?
H01v C01S N00E 109.8(3) . . ?
H01v C01S C01K 109.8(3) . . ?
H01v C01S H01u 108.2 . . ?
H01w C01T C01N 119.1(3) . . ?
C1 C01T C01N 121.7(5) . . ?
C1 C01T H01w 119.1(3) . . ?
H C01U O00X 143.1(4) . . ?
Ha C01U O00X 67.5(5) . . ?
Ha C01U H 105.8 . . ?
H01x C01U O00X 109.2(5) . . ?
H01x C01U H 53.6 . . ?
H01x C01U Ha 143.6 . . ?
H01y C01U O00X 109.2(5) . . ?
H01y C01U H 58.8 . . ?
H01y C01U Ha 47.5 . . ?
H01y C01U H01x 107.9 . . ?
C01Z C01U O00X 111.9(6) . . ?
C01Z C01U H 105.0(4) . . ?
C01Z C01U Ha 105.0(7) . . ?
C01Z C01U H01x 109.2(7) . . ?
C01Z C01U H01y 109.2(6) . . ?
O9 C01U O00X 48.0(7) . . ?
O9 C01U H 105.0(6) . . ?
O9 C01U Ha 105.0(11) . . ?
O9 C01U H01x 61.3(8) . . ?
O9 C01U H01y 121.2(10) . . ?
O9 C01U C01Z 129.2(12) . . ?
C01G C01X O00X 103.3(5) . . ?
Hb C01X O00X 79.7(4) . . ?
Hb C01X C01G 106.2(3) . . ?
Hc C01X O00X 146.6(4) . . ?
Hc C01X C01G 106.2(3) . . ?
Hc C01X Hb 106.4 . . ?
H01z C01X O00X 111.1(3) . . ?
H01z C01X C01G 111.1(3) . . ?
H01z C01X Hb 34.6 . . ?
H01z C01X Hc 72.2 . . ?
Hd C01X O00X 111.1(4) . . ?
Hd C01X C01G 111.1(3) . . ?
Hd C01X Hb 136.8 . . ?
Hd C01X Hc 42.7 . . ?
Hd C01X H01z 109.1 . . ?
O9 C01X O00X 42.3(6) . . ?
O9 C01X C01G 124.6(8) . . ?
O9 C01X Hb 106.2(10) . . ?
O9 C01X Hc 106.2(5) . . ?
O9 C01X H01z 121.1(9) . . ?
O9 C01X Hd 69.2(7) . . ?
He C01Y H01 108.7 . . ?
C020 C01Y H01 110.6(5) . . ?
C020 C01Y He 110.6(7) . . ?
C1 C01Y H01 110.6(4) . . ?
C1 C01Y He 110.6(5) . . ?
C1 C01Y C020 105.8(7) . . ?
H1 C01Z C01U 109.5 . . ?
Hf C01Z C01U 109.5 . . ?
Hf C01Z H1 109.5 . . ?
Hg C01Z C01U 109.5 . . ?
Hg C01Z H1 109.5 . . ?
Hg C01Z Hf 109.5 . . ?
C01Y C020 N00E 104.9(7) . . ?
H02a C020 N00E 110.8(3) . . ?
H02a C020 C01Y 110.8(5) . . ?
H02b C020 N00E 110.8(4) . . ?
H02b C020 C01Y 110.8(7) . . ?
H02b C020 H02a 108.8 . . ?
O4 Cl1 O6 108.9(3) . . ?
O3 Cl1 O6 110.3(4) . . ?
O3 Cl1 O4 110.7(4) . . ?
O5 Cl1 O6 109.5(4) . . ?
O5 Cl1 O4 109.2(4) . . ?
O5 Cl1 O3 108.3(4) . . ?
C01T C1 C016 117.5(4) . . ?
C01Y C1 C016 122.1(6) . . ?
C01Y C1 C01T 118.3(5) . . ?
C2 C1 C016 114.2(7) . . ?
C2 C1 C01T 118.6(8) . . ?
C2 C1 C01Y 45.6(5) . . ?
H3a C3 N00E 109.9(6) . . ?
H3b C3 N00E 109.9(6) . . ?
H3b C3 H3a 108.30471076(3) . . ?
C2 C3 N00E 108.9(14) . . ?
C2 C3 H3a 109.9(9) . . ?
C2 C3 H3b 109.9(8) . . ?
C3 C2 C1 96.3(11) . . ?
H2a C2 C1 112.5(7) . . ?
H2a C2 C3 112.5(8) . . ?
H2b C2 C1 112.5(5) . . ?
H2b C2 C3 112.5(9) . . ?
H2b C2 H2a 110.0 . . ?
C01X O9 C01U 111(2) . . ?
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
Co01 O004 2.152(3) . ?
Co01 N005 2.094(4) . ?
Co01 N007 2.115(4) . ?
Co01 O008 2.141(3) . ?
Co01 N009 2.144(3) . ?
Co01 C00I 2.489(4) . ?
Co01 N00K 2.117(4) . ?
O004 C00I 1.229(5) . ?
N005 C006 1.360(6) . ?
N005 C00Y 1.339(6) . ?
C006 C00C 1.440(6) . ?
C006 C00V 1.421(7) . ?
N007 C00D 1.323(6) . ?
N007 C00O 1.338(6) . ?
O008 C00I 1.290(5) . ?
N009 C00Q 1.299(6) . ?
N009 C00V 1.371(6) . ?
N00A C00G 1.394(6) . ?
N00A C014 1.391(5) . ?
N00A C01G 1.422(6) . ?
N00B C00G 1.285(5) . ?
N00B C00W 1.387(5) . ?
C00C C00M 1.400(8) . ?
C00C C017 1.423(7) . ?
C00D C00F 1.427(6) . ?
C00D C013 1.453(6) . ?
N00E C01L 1.504(7) . ?
N00E C01S 1.481(7) . ?
N00E C020 1.617(8) . ?
N00E C3 1.547(14) . ?
C00F C00R 1.384(7) . ?
C00F C01B 1.401(7) . ?
C00G C00S 1.493(6) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.333(7) . ?
C00H C00Q 1.415(7) . ?
C00I C00N 1.518(5) . ?
N00K C013 1.353(6) . ?
N00K C01A 1.307(6) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.426(7) . ?
C00M H00M 0.9300 . ?
C00M C01J 1.376(8) . ?
C00N C00T 1.538(6) . ?
C00N C00U 1.535(6) . ?
C00N C015 1.518(6) . ?
C00O H00O 0.9300 . ?
C00O C019 1.410(7) . ?
C00P C00V 1.392(6) . ?
C00P C011 1.429(7) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C012 1.370(8) . ?
C00S H00S 0.9800 . ?
C00S C010 1.509(7) . ?
C00S C01K 1.507(7) . ?
C00T C00Z 1.383(6) . ?
C00T C01N 1.377(6) . ?
C00U H00a 0.9600 . ?
C00U H00b 0.9600 . ?
C00U H00c 0.9600 . ?
C00W C014 1.398(6) . ?
C00W C018 1.372(7) . ?
O00X C01U 1.376(10) . ?
O00X C01X 1.449(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C01J 1.389(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.373(6) . ?
C010 H01a 0.9700 . ?
C010 H01b 0.9700 . ?
C010 C01L 1.505(6) . ?
C011 H011 0.9300 . ?
C011 C017 1.315(7) . ?
C012 H012 0.9300 . ?
C012 C01I 1.439(7) . ?
C013 C01I 1.386(6) . ?
C014 C01D 1.376(7) . ?
C015 H01c 0.9600 . ?
C015 H01d 0.9600 . ?
C015 H01e 0.9600 . ?
C016 H016 0.9300 . ?
C016 C1 1.358(7) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01F 1.395(8) . ?
C019 H019 0.9300 . ?
C019 C01B 1.359(7) . ?
C01A H01f 0.9300 . ?
C01A C01C 1.372(7) . ?
C01B H01g 0.9300 . ?
C01C H01h 0.9300 . ?
C01C C01O 1.369(8) . ?
C01D H01i 0.9300 . ?
C01D C01M 1.386(8) . ?
C01F H01j 0.9300 . ?
C01F C01M 1.357(8) . ?
C01G H01k 0.9700 . ?
C01G H01l 0.9700 . ?
C01G C01X 1.518(9) . ?
C01I C01O 1.382(8) . ?
C01J H01m 0.9300 . ?
C01K H01n 0.9700 . ?
C01K H01o 0.9700 . ?
C01K C01S 1.537(7) . ?
C01L H01p 0.9700 . ?
C01L H01q 0.9700 . ?
C01M H01r 0.9300 . ?
C01N H01s 0.9300 . ?
C01N C01T 1.387(6) . ?
C01O H01t 0.9300 . ?
C01S H01u 0.9700 . ?
C01S H01v 0.9700 . ?
C01T H01w 0.9300 . ?
C01T C1 1.374(7) . ?
C01U H 0.9700 . ?
C01U Ha 0.9700 . ?
C01U H01x 0.9700 . ?
C01U H01y 0.9700 . ?
C01U C01Z 1.466(10) . ?
C01U O9 1.30(2) . ?
C01X Hb 0.9700 . ?
C01X Hc 0.9700 . ?
C01X H01z 0.9700 . ?
C01X Hd 0.9700 . ?
C01X O9 1.555(19) . ?
C01Y H01 0.9700 . ?
C01Y He 0.9700 . ?
C01Y C020 1.458(10) . ?
C01Y C1 1.552(10) . ?
C01Z H1 0.9600 . ?
C01Z Hf 0.9600 . ?
C01Z Hg 0.9600 . ?
C020 H02a 0.9700 . ?
C020 H02b 0.9700 . ?
Cl1 O6 1.400(5) . ?
Cl1 O4 1.439(6) . ?
Cl1 O3 1.376(5) . ?
Cl1 O5 1.367(5) . ?
C1 C2 1.670(16) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C2 1.52(2) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
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
Co01 O004 C00I O008 -1.8(2) . . . . ?
Co01 O004 C00I C00N 176.9(2) . . . . ?
Co01 N005 C006 C00C -178.3(3) . . . . ?
Co01 N005 C006 C00V 3.4(3) . . . . ?
Co01 N005 C00Y C01J 176.7(4) . . . . ?
Co01 N007 C00D C00F -178.0(3) . . . . ?
Co01 N007 C00D C013 2.7(3) . . . . ?
Co01 N007 C00O C019 175.0(4) . . . . ?
Co01 O008 C00I O004 1.8(2) . . . . ?
Co01 O008 C00I C00N -176.9(2) . . . . ?
Co01 N009 C00Q C00H 175.6(4) . . . . ?
Co01 N009 C00V C006 1.2(3) . . . . ?
Co01 N009 C00V C00P -177.4(3) . . . . ?
Co01 N00K C013 C00D -1.1(3) . . . . ?
Co01 N00K C013 C01I 178.1(3) . . . . ?
Co01 N00K C01A C01C -178.3(5) . . . . ?
O004 C00I C00N C00T -57.1(5) . . . . ?
O004 C00I C00N C00U -175.6(4) . . . . ?
O004 C00I C00N C015 64.9(5) . . . . ?
N005 C006 C00C C00M 0.5(5) . . . . ?
N005 C006 C00C C017 -178.0(4) . . . . ?
N005 C006 C00V N009 -3.2(5) . . . . ?
N005 C006 C00V C00P 175.5(4) . . . . ?
N005 C00Y C01J C00M 2.1(6) . . . . ?
C006 C00C C00M C01J 0.8(5) . . . . ?
C006 C00C C017 C011 2.0(5) . . . . ?
C006 C00V N009 C00Q 178.6(4) . . . . ?
C006 C00V C00P C00L -178.3(4) . . . . ?
C006 C00V C00P C011 3.2(5) . . . . ?
N007 C00D C00F C00R -178.7(4) . . . . ?
N007 C00D C00F C01B 3.7(5) . . . . ?
N007 C00D C013 N00K -1.1(4) . . . . ?
N007 C00D C013 C01I 179.7(4) . . . . ?
N007 C00O C019 C01B 0.2(6) . . . . ?
O008 C00I C00N C00T 121.6(4) . . . . ?
O008 C00I C00N C00U 3.1(5) . . . . ?
O008 C00I C00N C015 -116.4(4) . . . . ?
N009 C00Q C00H C00L 2.3(6) . . . . ?
N009 C00V C00P C00L 0.3(5) . . . . ?
N009 C00V C00P C011 -178.2(4) . . . . ?
N00A C00G N00B C00W 1.1(4) . . . . ?
N00A C00G C00S C010 -117.6(5) . . . . ?
N00A C00G C00S C01K 119.6(5) . . . . ?
N00A C014 C00W N00B -0.1(4) . . . . ?
N00A C014 C00W C018 -180.0(4) . . . . ?
N00A C014 C01D C01M -179.4(6) . . . . ?
N00A C01G C01X O00X 68.9(5) . . . . ?
N00A C01G C01X O9 28.3(11) . . . . ?
N00B C00G C00S C010 60.3(5) . . . . ?
N00B C00G C00S C01K -62.5(5) . . . . ?
N00B C00W C014 C01D 179.0(4) . . . . ?
N00B C00W C018 C01F -179.0(5) . . . . ?
C00C C00M C01J C00Y -2.1(6) . . . . ?
C00C C017 C011 C00P -1.7(6) . . . . ?
C00D C00F C00R C012 -3.6(6) . . . . ?
C00D C00F C01B C019 -1.6(5) . . . . ?
C00D C013 N00K C01A -176.5(4) . . . . ?
C00D C013 C01I C012 1.6(6) . . . . ?
C00D C013 C01I C01O 178.1(5) . . . . ?
N00E C01L C010 C00S 57.7(5) . . . . ?
N00E C01S C01K C00S -55.9(5) . . . . ?
N00E C020 C01Y C1 174.2(6) . . . . ?
N00E C3 C2 C1 179.1(10) . . . . ?
C00F C00R C012 C01I 5.5(6) . . . . ?
C00F C01B C019 C00O -0.1(5) . . . . ?
C00G C00S C010 C01L 178.5(4) . . . . ?
C00G C00S C01K C01S 179.4(4) . . . . ?
C00H C00L C00P C00V 0.8(5) . . . . ?
C00H C00L C00P C011 179.2(4) . . . . ?
C00I C00N C00T C00Z -53.6(5) . . . . ?
C00I C00N C00T C01N 122.9(5) . . . . ?
N00K C013 C01I C012 -177.5(5) . . . . ?
N00K C013 C01I C01O -1.1(6) . . . . ?
N00K C01A C01C C01O 2.9(7) . . . . ?
C00L C00P C011 C017 -179.3(5) . . . . ?
C00N C00T C00Z C016 175.7(5) . . . . ?
C00N C00T C01N C01T -174.7(5) . . . . ?
C00R C012 C01I C013 -4.5(7) . . . . ?
C00R C012 C01I C01O 179.3(5) . . . . ?
C00T C00Z C016 C1 -0.8(8) . . . . ?
C00T C01N C01T C1 -1.2(8) . . . . ?
C00W C014 C01D C01M 1.7(5) . . . . ?
C00W C018 C01F C01M -1.8(6) . . . . ?
O00X C01U O9 C01X -49.5(10) . . . . ?
O00X C01X O9 C01U 52.8(12) . . . . ?
C00Z C016 C1 C01T 1.5(8) . . . . ?
C00Z C016 C1 C01Y -161.4(7) . . . . ?
C00Z C016 C1 C2 147.2(8) . . . . ?
C012 C01I C01O C01C 176.6(6) . . . . ?
C013 C01I C01O C01C 0.2(5) . . . . ?
C014 C01D C01M C01F -2.7(6) . . . . ?
C016 C1 C01T C01N -0.5(8) . . . . ?
C016 C1 C01Y C020 -69.7(8) . . . . ?
C016 C1 C2 C3 88.9(10) . . . . ?
C018 C01F C01M C01D 2.9(6) . . . . ?
C01A C01C C01O C01I -1.0(6) . . . . ?
C01G C01X O9 C01U 122.8(9) . . . . ?
C01N C01T C1 C01Y 163.1(8) . . . . ?
C01N C01T C1 C2 -144.6(8) . . . . ?
C01T C1 C01Y C020 127.5(9) . . . . ?
C01T C1 C2 C3 -125.9(10) . . . . ?
C01Y C1 C2 C3 -23.1(15) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C01Y C020 1 1.4300 0.0200 -0.0279
C020 N00E 1 1.6400 0.0200 0.0226
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 0.179 0.257 0.038 238.2 80.0 '1 dmf,2 CH3OH'
2 -0.321 0.743 0.538 238.2 80.7 '1 dmf,2 CH3OH'
3 0.210 0.751 0.676 10.9 0.0 ?
4 0.710 0.249 0.176 10.9 0.0 ?
