#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:57:05 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519239.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_4519239
loop_
_publ_author_name
'Kumar, Prashant'
'Kumar, Pravesh'
'Venkataramani, Sugumar'
'Ramasastry, S. S. V.'
_publ_section_title
;
 Pd-Catalyzed Formal [3 + 3] Heteroannulation of Allylic gem-Diacetates:
 Synthesis of Chromene-Based Natural Products and Exploration of
 Photochromic Properties
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              963
_journal_page_last               970
_journal_paper_doi               10.1021/acscatal.1c05450
_journal_year                    2021
_chemical_formula_moiety         '2(C23 H20 N2 O2)'
_chemical_formula_sum            'C46 H40 N4 O4'
_chemical_formula_weight         712.855
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                97.941(5)
_cell_angle_beta                 98.176(4)
_cell_angle_gamma                110.026(6)
_cell_formula_units_Z            2
_cell_length_a                   11.2619(6)
_cell_length_b                   12.7827(9)
_cell_length_c                   13.9681(8)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.6590
_cell_measurement_theta_min      2.6030
_cell_volume                     1831.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9388
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 119.00   0.50   20.00    --   29.89  54.00-120.00  376
  2  ω    -69.00 119.00   0.50   20.00    --   29.89  54.00 -90.00  376
  3  ω    -69.00 119.00   0.50   20.00    --   29.89  54.00 120.00  376
  4  ω    -69.00  61.00   0.50   20.00    --   29.89  54.00  60.00  260
  5  ω    -69.00 106.00   0.50   20.00    --   29.89  54.00   0.00  350
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287793000
_diffrn_orient_matrix_UB_12      0.0396159000
_diffrn_orient_matrix_UB_13      0.0453361000
_diffrn_orient_matrix_UB_21      0.0237627000
_diffrn_orient_matrix_UB_22      0.0439673000
_diffrn_orient_matrix_UB_23      -0.0262010000
_diffrn_orient_matrix_UB_31      -0.0574051000
_diffrn_orient_matrix_UB_32      0.0115003000
_diffrn_orient_matrix_UB_33      -0.0008397000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9388
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38555
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9388
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       prism
_exptl_crystal_F_000             752.336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.9703
_refine_diff_density_min         -0.8903
_refine_diff_density_rms         0.1234
_refine_ls_d_res_high            0.6567
_refine_ls_d_res_low             8.1117
_refine_ls_goodness_of_fit_ref   1.5683
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     493
_refine_ls_number_reflns         12710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.5683
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.1148
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2808
_refine_ls_wR_factor_ref         0.3399
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6125
_reflns_number_total             12710
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cs1c05450_si_003.cif
_cod_data_source_block           exp_305
_cod_database_code               4519239
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00Q(H00Q), C00X(H00X), C010(H010), C016(H016), C018(H018),
 C00P(H00P), C01C(H01d), C019(H019), C00Z(H00Z), C015(H015), C01A(H01n),
 C01E(H01r), C01I(H01w), C01G(H01v), C00R(H00R), C017(H017), C012(H012),
 C00B(H00B), C00J(H00J), N005(H005), N006(H006)
2.b Idealised Me refined as rotating group:
 C011(H01k,H01l,H01m), C013(H01a,H01b,H01c), C01B(H01o,H01p,H01q), C01D(H01e,
 H01f,H01g), C01F(H01s,H01t,H01u), C01H(H01h,H01i,H01j)
;
_olex2_submission_original_sample_id 'PK spiro'
_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 1.585
_oxdiff_exptl_absorpt_empirical_full_min 0.721
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O001 O 0.61747(19) 0.84632(16) 0.99981(14) 0.0529(5) Uani 1.000000 .
O002 O 0.17272(17) 0.76626(17) 0.45283(14) 0.0547(5) Uani 1.000000 .
O003 O 0.1420(2) 0.57907(18) 0.30008(17) 0.0656(6) Uani 1.000000 .
O004 O 0.6183(2) 0.61542(19) 1.01751(17) 0.0672(6) Uani 1.000000 .
N005 N -0.0785(3) 0.6903(2) 0.90426(16) 0.0562(6) Uani 1.000000 .
N006 N 0.5087(2) 0.6421(2) 0.46574(17) 0.0621(7) Uani 1.000000 .
N007 N 0.0317(2) 0.6710(2) 0.21502(18) 0.0559(6) Uani 1.000000 .
N008 N 0.5333(2) 0.6639(2) 1.14968(18) 0.0551(6) Uani 1.000000 .
C009 C 0.5685(2) 0.7757(2) 0.82389(19) 0.0424(6) Uani 1.000000 .
C00A C 0.6544(3) 0.8387(2) 0.9093(2) 0.0446(6) Uani 1.000000 .
C00B C -0.0274(2) 0.6370(2) 0.5323(2) 0.0462(6) Uani 1.000000 .
C00C C 0.0793(2) 0.7326(2) 0.59622(19) 0.0436(6) Uani 1.000000 .
C00D C 0.1771(2) 0.7923(2) 0.5519(2) 0.0465(6) Uani 1.000000 .
C00E C 0.4586(2) 0.7975(2) 1.10005(19) 0.0442(6) Uani 1.000000 .
C00F C 0.0913(3) 0.7627(2) 0.70031(19) 0.0441(6) Uani 1.000000 .
C00G C 0.4075(3) 0.6965(2) 0.9212(2) 0.0450(6) Uani 1.000000 .
C00H C -0.0420(2) 0.6182(2) 0.4345(2) 0.0452(6) Uani 1.000000 .
C00I C 0.6109(3) 0.7742(2) 0.7326(2) 0.0471(6) Uani 1.000000 .
C00J C 0.4377(3) 0.7087(2) 0.8335(2) 0.0467(6) Uani 1.000000 .
C00K C 0.4740(3) 0.7417(2) 1.1752(2) 0.0493(6) Uani 1.000000 .
C00L C 0.0824(3) 0.6427(2) 0.2971(2) 0.0499(6) Uani 1.000000 .
C00M C 0.0500(3) 0.7029(2) 0.3874(2) 0.0480(6) Uani 1.000000 .
C00N C 0.5082(3) 0.7540(2) 1.0144(2) 0.0468(6) Uani 1.000000 .
C00O C -0.0255(3) 0.7516(2) 0.2395(2) 0.0526(7) Uani 1.000000 .
C00P C 0.5307(3) 0.7073(3) 0.6420(2) 0.0520(7) Uani 1.000000 .
C00Q C 0.8250(3) 0.9049(2) 0.8230(2) 0.0556(7) Uani 1.000000 .
C00R C -0.0061(3) 0.7061(2) 0.7496(2) 0.0495(6) Uani 1.000000 .
C00S C 0.5610(3) 0.6676(2) 1.0582(2) 0.0510(7) Uani 1.000000 .
C00T C 0.2059(3) 0.8509(2) 0.7565(2) 0.0522(7) Uani 1.000000 .
C00U C 0.7423(3) 0.8428(2) 0.7338(2) 0.0522(7) Uani 1.000000 .
C00V C 0.7835(3) 0.9045(2) 0.9107(2) 0.0528(7) Uani 1.000000 .
C00W C -0.0123(3) 0.7775(2) 0.3414(2) 0.0492(6) Uani 1.000000 .
C00X C 0.4033(3) 0.8787(2) 1.1099(2) 0.0539(7) Uani 1.000000 .
C00Y C 0.0094(3) 0.7380(3) 0.8510(2) 0.0563(7) Uani 1.000000 .
C00Z C 0.2900(3) 0.8790(2) 0.6084(2) 0.0569(7) Uani 1.000000 .
C010 C 0.3616(3) 0.9016(3) 1.1972(3) 0.0627(8) Uani 1.000000 .
C011 C -0.1489(3) 0.5202(3) 0.3645(2) 0.0598(8) Uani 1.000000 .
C012 C 0.2166(4) 0.8802(3) 0.8597(2) 0.0635(8) Uani 1.000000 .
C013 C 0.2779(3) 0.6188(3) 0.9331(2) 0.0572(8) Uani 1.000000 .
C014 C 0.5776(3) 0.7071(3) 0.5564(2) 0.0632(8) Uani 1.000000 .
C015 C 0.3034(3) 0.9067(3) 0.7082(2) 0.0608(8) Uani 1.000000 .
C016 C 0.3773(3) 0.8453(3) 1.2710(3) 0.0664(9) Uani 1.000000 .
C017 C 0.1231(4) 0.8260(3) 0.9052(2) 0.0675(9) Uani 1.000000 .
C018 C 0.4359(3) 0.7649(3) 1.2637(2) 0.0642(8) Uani 1.000000 .
C019 C 0.7842(3) 0.8392(3) 0.6421(3) 0.0715(9) Uani 1.000000 .
C01A C -0.0612(3) 0.8536(3) 0.3830(3) 0.0636(8) Uani 1.000000 .
C01B C -0.2005(4) 0.6127(3) 0.8537(3) 0.0747(10) Uani 1.000000 .
C01C C 0.7065(3) 0.7746(4) 0.5580(3) 0.0774(10) Uani 1.000000 .
C01D C 0.3795(4) 0.5712(4) 0.4594(3) 0.0806(11) Uani 1.000000 .
C01E C -0.1241(4) 0.9039(3) 0.3205(4) 0.0797(11) Uani 1.000000 .
C01F C 0.0447(4) 0.6296(3) 0.1159(2) 0.0765(10) Uani 1.000000 .
C01G C -0.0892(3) 0.7978(3) 0.1764(3) 0.0724(10) Uani 1.000000 .
C01H C 0.5716(4) 0.5963(3) 1.2153(3) 0.0767(10) Uani 1.000000 .
C01I C -0.1382(3) 0.8746(3) 0.2196(3) 0.0800(11) Uani 1.000000 .
H00V H 0.8396(3) 0.9468(2) 0.9697(2) 0.0634(8) Uiso 1.000000 R
H00Q H 0.9105(3) 0.9477(2) 0.8231(2) 0.0667(9) Uiso 1.000000 R
H00X H 0.3940(3) 0.9174(2) 1.0594(2) 0.0646(8) Uiso 1.000000 R
H010 H 0.3232(3) 0.9552(3) 1.2048(3) 0.0752(10) Uiso 1.000000 R
H016 H 0.3481(3) 0.8609(3) 1.3284(3) 0.0796(10) Uiso 1.000000 R
H018 H 0.4487(3) 0.7287(3) 1.3154(2) 0.0771(10) Uiso 1.000000 R
H00P H 0.4453(3) 0.6628(3) 0.6403(2) 0.0624(8) Uiso 1.000000 R
H01d H 0.7377(3) 0.7742(4) 0.4998(3) 0.0929(12) Uiso 1.000000 R
H019 H 0.8688(3) 0.8835(3) 0.6411(3) 0.0858(11) Uiso 1.000000 R
H00Z H 0.3553(3) 0.9173(2) 0.5778(2) 0.0683(9) Uiso 1.000000 R
H015 H 0.3787(3) 0.9638(3) 0.7451(2) 0.0729(10) Uiso 1.000000 R
H01n H -0.0528(3) 0.8714(3) 0.4511(3) 0.0763(10) Uiso 1.000000 R
H01r H -0.1562(4) 0.9570(3) 0.3470(4) 0.0956(13) Uiso 1.000000 R
H01w H -0.1820(3) 0.9073(3) 0.1791(3) 0.0960(13) Uiso 1.000000 R
H01v H -0.0990(3) 0.7787(3) 0.1083(3) 0.0869(12) Uiso 1.000000 R
H00R H -0.0808(3) 0.6474(2) 0.7138(2) 0.0594(8) Uiso 1.000000 R
H017 H 0.1337(4) 0.8469(3) 0.9732(2) 0.0810(11) Uiso 1.000000 R
H012 H 0.2905(4) 0.9386(3) 0.8970(2) 0.0762(10) Uiso 1.000000 R
H00B H -0.0871(2) 0.5876(2) 0.5607(2) 0.0554(7) Uiso 1.000000 R
H00J H 0.3739(3) 0.6737(2) 0.7768(2) 0.0560(7) Uiso 1.000000 R
H01k H -0.1125(3) 0.4751(11) 0.3264(12) 0.0897(12) Uiso 1.000000 GR
H01l H -0.2038(13) 0.4741(11) 0.4015(2) 0.0897(12) Uiso 1.000000 GR
H01m H -0.1986(13) 0.5488(3) 0.3210(11) 0.0897(12) Uiso 1.000000 GR
H01a H 0.2375(10) 0.6625(3) 0.9682(14) 0.0858(11) Uiso 1.000000 GR
H01b H 0.2243(8) 0.5811(15) 0.8692(2) 0.0858(11) Uiso 1.000000 GR
H01c H 0.2890(3) 0.5632(12) 0.9694(14) 0.0858(11) Uiso 1.000000 GR
H01o H -0.2374(12) 0.6468(9) 0.8067(14) 0.1120(15) Uiso 1.000000 GR
H01p H -0.1919(5) 0.5458(10) 0.8200(16) 0.1120(15) Uiso 1.000000 GR
H01q H -0.2556(9) 0.5923(18) 0.9001(3) 0.1120(15) Uiso 1.000000 GR
H01e H 0.3451(9) 0.5252(18) 0.3942(7) 0.1209(16) Uiso 1.000000 GR
H01f H 0.3759(5) 0.5230(17) 0.5067(15) 0.1209(16) Uiso 1.000000 GR
H01g H 0.3295(7) 0.6170(4) 0.473(2) 0.1209(16) Uiso 1.000000 GR
H01s H 0.1150(17) 0.6859(10) 0.0982(8) 0.1147(15) Uiso 1.000000 GR
H01t H 0.061(3) 0.5606(13) 0.1145(5) 0.1147(15) Uiso 1.000000 GR
H01u H -0.0337(10) 0.615(2) 0.0698(4) 0.1147(15) Uiso 1.000000 GR
H01h H 0.6374(18) 0.6459(3) 1.2703(11) 0.1150(16) Uiso 1.000000 GR
H01i H 0.4981(7) 0.5524(17) 1.2391(15) 0.1150(16) Uiso 1.000000 GR
H01j H 0.605(2) 0.5461(16) 1.1798(6) 0.1150(16) Uiso 1.000000 GR
H005 H -0.0600(3) 0.7072(2) 0.96773(16) 0.0674(7) Uiso 1.000000 R
H006 H 0.5432(2) 0.6447(2) 0.41458(17) 0.0745(8) Uiso 1.000000 R
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C00N O001 C00A 118.75(19) . . ?
C00M O002 C00D 119.1(2) . . ?
C01B N005 C00Y 118.5(2) . . ?
H005 N005 C00Y 120.74(17) . . ?
H005 N005 C01B 120.74(16) . . ?
C01D N006 C014 117.7(3) . . ?
H006 N006 C014 121.14(17) . . ?
H006 N006 C01D 121.14(18) . . ?
C00O N007 C00L 111.3(2) . . ?
C01F N007 C00L 123.3(3) . . ?
C01F N007 C00O 125.2(3) . . ?
C00S N008 C00K 110.6(2) . . ?
C01H N008 C00K 125.1(3) . . ?
C01H N008 C00S 124.1(2) . . ?
C00I C009 C00A 119.5(2) . . ?
C00J C009 C00A 116.8(2) . . ?
C00J C009 C00I 123.6(2) . . ?
C009 C00A O001 122.0(2) . . ?
C00V C00A O001 115.4(2) . . ?
C00V C00A C009 122.5(3) . . ?
C00H C00B C00C 122.1(2) . . ?
H00B C00B C00C 118.93(15) . . ?
H00B C00B C00H 118.93(16) . . ?
C00D C00C C00B 116.6(2) . . ?
C00F C00C C00B 123.9(2) . . ?
C00F C00C C00D 119.5(2) . . ?
C00C C00D O002 122.3(2) . . ?
C00Z C00D O002 116.4(2) . . ?
C00Z C00D C00C 121.1(3) . . ?
C00N C00E C00K 109.3(2) . . ?
C00X C00E C00K 120.6(2) . . ?
C00X C00E C00N 130.1(3) . . ?
C00R C00F C00C 122.1(2) . . ?
C00T C00F C00C 118.8(3) . . ?
C00T C00F C00R 119.1(2) . . ?
C00N C00G C00J 120.2(2) . . ?
C013 C00G C00J 123.1(2) . . ?
C013 C00G C00N 116.5(2) . . ?
C00M C00H C00B 119.1(2) . . ?
C011 C00H C00B 124.7(2) . . ?
C011 C00H C00M 116.1(2) . . ?
C00P C00I C009 123.2(2) . . ?
C00U C00I C009 117.9(3) . . ?
C00U C00I C00P 118.9(3) . . ?
C00G C00J C009 121.9(3) . . ?
H00J C00J C009 119.04(15) . . ?
H00J C00J C00G 119.04(16) . . ?
C00E C00K N008 111.0(2) . . ?
C018 C00K N008 127.4(3) . . ?
C018 C00K C00E 121.6(3) . . ?
N007 C00L O003 126.5(3) . . ?
C00M C00L O003 124.9(3) . . ?
C00M C00L N007 108.5(2) . . ?
C00H C00M O002 112.7(2) . . ?
C00L C00M O002 104.9(2) . . ?
C00L C00M C00H 111.4(2) . . ?
C00W C00M O002 113.4(2) . . ?
C00W C00M C00H 111.9(2) . . ?
C00W C00M C00L 101.8(2) . . ?
C00E C00N O001 108.5(2) . . ?
C00G C00N O001 112.8(2) . . ?
C00G C00N C00E 114.7(2) . . ?
C00S C00N O001 107.7(2) . . ?
C00S C00N C00E 101.1(2) . . ?
C00S C00N C00G 111.4(2) . . ?
C00W C00O N007 109.5(2) . . ?
C01G C00O N007 128.1(3) . . ?
C01G C00O C00W 122.4(3) . . ?
C014 C00P C00I 120.8(3) . . ?
H00P C00P C00I 119.62(16) . . ?
H00P C00P C014 119.6(2) . . ?
C00V C00Q C00U 121.6(3) . . ?
H00Q C00Q C00U 119.20(17) . . ?
H00Q C00Q C00V 119.20(17) . . ?
C00Y C00R C00F 120.3(3) . . ?
H00R C00R C00F 119.85(15) . . ?
H00R C00R C00Y 119.85(18) . . ?
N008 C00S O004 126.5(3) . . ?
C00N C00S O004 125.6(3) . . ?
C00N C00S N008 107.9(2) . . ?
C012 C00T C00F 118.3(3) . . ?
C015 C00T C00F 119.4(3) . . ?
C015 C00T C012 122.3(3) . . ?
C00Q C00U C00I 119.9(3) . . ?
C019 C00U C00I 117.4(3) . . ?
C019 C00U C00Q 122.6(3) . . ?
C00Q C00V C00A 118.5(3) . . ?
H00V C00V C00A 120.77(17) . . ?
H00V C00V C00Q 120.77(17) . . ?
C00O C00W C00M 108.6(2) . . ?
C01A C00W C00M 131.0(3) . . ?
C01A C00W C00O 120.2(3) . . ?
C010 C00X C00E 118.7(3) . . ?
H00X C00X C00E 120.63(17) . . ?
H00X C00X C010 120.63(18) . . ?
C00R C00Y N005 124.7(3) . . ?
C017 C00Y N005 115.6(3) . . ?
C017 C00Y C00R 119.7(3) . . ?
C015 C00Z C00D 119.8(3) . . ?
H00Z C00Z C00D 120.11(18) . . ?
H00Z C00Z C015 120.11(18) . . ?
C016 C010 C00X 120.0(3) . . ?
H010 C010 C00X 120.00(18) . . ?
H010 C010 C016 120.00(18) . . ?
H01k C011 C00H 109.5 . . ?
H01l C011 C00H 109.5 . . ?
H01l C011 H01k 109.5 . . ?
H01m C011 C00H 109.5 . . ?
H01m C011 H01k 109.5 . . ?
H01m C011 H01l 109.5 . . ?
C017 C012 C00T 121.9(3) . . ?
H012 C012 C00T 119.07(19) . . ?
H012 C012 C017 119.07(19) . . ?
H01a C013 C00G 109.5 . . ?
H01b C013 C00G 109.5 . . ?
H01b C013 H01a 109.5 . . ?
H01c C013 C00G 109.5 . . ?
H01c C013 H01a 109.5 . . ?
H01c C013 H01b 109.5 . . ?
C00P C014 N006 125.0(3) . . ?
C01C C014 N006 114.8(3) . . ?
C01C C014 C00P 120.1(3) . . ?
C00Z C015 C00T 121.4(3) . . ?
H015 C015 C00T 119.29(17) . . ?
H015 C015 C00Z 119.29(18) . . ?
C018 C016 C010 122.3(3) . . ?
H016 C016 C010 118.87(18) . . ?
H016 C016 C018 118.87(19) . . ?
C012 C017 C00Y 120.7(3) . . ?
H017 C017 C00Y 119.65(19) . . ?
H017 C017 C012 119.65(19) . . ?
C016 C018 C00K 116.7(3) . . ?
H018 C018 C00K 121.63(18) . . ?
H018 C018 C016 121.63(19) . . ?
C01C C019 C00U 122.3(3) . . ?
H019 C019 C00U 118.85(19) . . ?
H019 C019 C01C 118.8(2) . . ?
C01E C01A C00W 118.5(3) . . ?
H01n C01A C00W 120.7(2) . . ?
H01n C01A C01E 120.7(2) . . ?
H01o C01B N005 109.5 . . ?
H01p C01B N005 109.5 . . ?
H01p C01B H01o 109.5 . . ?
H01q C01B N005 109.5 . . ?
H01q C01B H01o 109.5 . . ?
H01q C01B H01p 109.5 . . ?
C019 C01C C014 120.5(3) . . ?
H01d C01C C014 119.7(2) . . ?
H01d C01C C019 119.73(19) . . ?
H01e C01D N006 109.5 . . ?
H01f C01D N006 109.5 . . ?
H01f C01D H01e 109.5 . . ?
H01g C01D N006 109.5 . . ?
H01g C01D H01e 109.5 . . ?
H01g C01D H01f 109.5 . . ?
C01I C01E C01A 119.9(3) . . ?
H01r C01E C01A 120.0(2) . . ?
H01r C01E C01I 120.0(2) . . ?
H01s C01F N007 109.5 . . ?
H01t C01F N007 109.5 . . ?
H01t C01F H01s 109.5 . . ?
H01u C01F N007 109.5 . . ?
H01u C01F H01s 109.5 . . ?
H01u C01F H01t 109.5 . . ?
C01I C01G C00O 116.7(4) . . ?
H01v C01G C00O 121.7(2) . . ?
H01v C01G C01I 121.7(2) . . ?
H01h C01H N008 109.5 . . ?
H01i C01H N008 109.5 . . ?
H01i C01H H01h 109.5 . . ?
H01j C01H N008 109.5 . . ?
H01j C01H H01h 109.5 . . ?
H01j C01H H01i 109.5 . . ?
C01G C01I C01E 122.2(3) . . ?
H01w C01I C01E 118.9(2) . . ?
H01w C01I C01G 118.9(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
O001 C00A 1.387(3) . ?
O001 C00N 1.446(3) . ?
O002 C00D 1.368(3) . ?
O002 C00M 1.439(3) . ?
O003 C00L 1.221(3) . ?
O004 C00S 1.216(3) . ?
N005 C00Y 1.351(4) . ?
N005 C01B 1.403(4) . ?
N005 H005 0.8600 . ?
N006 C014 1.372(4) . ?
N006 C01D 1.409(4) . ?
N006 H006 0.8600 . ?
N007 C00L 1.356(4) . ?
N007 C00O 1.419(4) . ?
N007 C01F 1.458(4) . ?
N008 C00K 1.409(3) . ?
N008 C00S 1.362(4) . ?
N008 C01H 1.462(4) . ?
C009 C00A 1.371(4) . ?
C009 C00I 1.424(4) . ?
C009 C00J 1.465(3) . ?
C00A C00V 1.405(4) . ?
C00B C00C 1.456(3) . ?
C00B C00H 1.330(4) . ?
C00B H00B 0.9300 . ?
C00C C00D 1.388(4) . ?
C00C C00F 1.426(3) . ?
C00D C00Z 1.405(4) . ?
C00E C00K 1.371(4) . ?
C00E C00N 1.506(4) . ?
C00E C00X 1.384(4) . ?
C00F C00R 1.417(4) . ?
C00F C00T 1.423(4) . ?
C00G C00J 1.333(4) . ?
C00G C00N 1.506(4) . ?
C00G C013 1.506(4) . ?
C00H C00M 1.517(4) . ?
C00H C011 1.506(4) . ?
C00I C00P 1.412(4) . ?
C00I C00U 1.435(4) . ?
C00J H00J 0.9300 . ?
C00K C018 1.392(4) . ?
C00L C00M 1.540(4) . ?
C00M C00W 1.522(4) . ?
C00N C00S 1.574(4) . ?
C00O C00W 1.391(4) . ?
C00O C01G 1.376(4) . ?
C00P C014 1.374(4) . ?
C00P H00P 0.9300 . ?
C00Q C00U 1.393(4) . ?
C00Q C00V 1.372(4) . ?
C00Q H00Q 0.9300 . ?
C00R C00Y 1.387(4) . ?
C00R H00R 0.9300 . ?
C00T C012 1.415(4) . ?
C00T C015 1.406(4) . ?
C00U C019 1.427(4) . ?
C00V H00V 0.9300 . ?
C00W C01A 1.375(4) . ?
C00X C010 1.396(4) . ?
C00X H00X 0.9300 . ?
C00Y C017 1.408(5) . ?
C00Z C015 1.363(4) . ?
C00Z H00Z 0.9300 . ?
C010 C016 1.361(5) . ?
C010 H010 0.9300 . ?
C011 H01k 0.9600 . ?
C011 H01l 0.9600 . ?
C011 H01m 0.9600 . ?
C012 C017 1.343(5) . ?
C012 H012 0.9300 . ?
C013 H01a 0.9600 . ?
C013 H01b 0.9600 . ?
C013 H01c 0.9600 . ?
C014 C01C 1.407(5) . ?
C015 H015 0.9300 . ?
C016 C018 1.399(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 C01C 1.332(5) . ?
C019 H019 0.9300 . ?
C01A C01E 1.404(5) . ?
C01A H01n 0.9300 . ?
C01B H01o 0.9600 . ?
C01B H01p 0.9600 . ?
C01B H01q 0.9600 . ?
C01C H01d 0.9300 . ?
C01D H01e 0.9600 . ?
C01D H01f 0.9600 . ?
C01D H01g 0.9600 . ?
C01E C01I 1.378(6) . ?
C01E H01r 0.9300 . ?
C01F H01s 0.9600 . ?
C01F H01t 0.9600 . ?
C01F H01u 0.9600 . ?
C01G C01I 1.391(5) . ?
C01G H01v 0.9300 . ?
C01H H01h 0.9600 . ?
C01H H01i 0.9600 . ?
C01H H01j 0.9600 . ?
C01I H01w 0.9300 . ?
