#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:21:58 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568502.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_1568502
loop_
_publ_author_name
'Tripathi, Shivani'
'Halder, Sayan'
'Prusti, Banchhanidhi'
'Chakraborty, Chanchal'
'Chakravarty, Manab'
_publ_section_title
;
 Flexibility-driven 1D-structural preference in a
 bis-terpyridine-Fe(ii)-metallo-supramolecular polymer possessing
 potential tricolor electrochromism
;
_journal_issue                   12
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1359
_journal_page_last               1368
_journal_paper_doi               10.1039/D2PY01557A
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C49 H43 N7'
_chemical_formula_sum            'C49 H43 N7'
_chemical_formula_weight         729.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2022-12-10 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.802(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5275(2)
_cell_length_b                   8.93710(10)
_cell_length_c                   31.1191(5)
_cell_measurement_reflns_used    13058
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.4540
_cell_measurement_theta_min      4.7550
_cell_volume                     3939.87(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_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     27.00  89.00   0.50    2.01    --    0.00  77.00-150.00  124
  2  ω    -17.00  64.00   0.50    2.01    --    0.00  37.00  90.00  162
  3  ω     -5.00  21.00   0.50    2.01    --    0.00  37.00 -60.00   52
  4  ω    -27.00  22.00   0.50    2.01    --    0.00  77.00-150.00   98
  5  ω     39.00  65.00   0.50    2.01    --    0.00  37.00 -60.00   52
  6  ω     88.00 140.00   0.50    8.03    --  107.20 -82.00  60.00  104
  7  ω     30.00  56.00   0.50    8.03    --  107.20 -61.00 120.00   52
  8  ω     83.00 155.00   0.50    8.03    --  107.20  61.00 -90.00  144
  9  ω     88.00 151.00   0.50    8.03    --  107.20  30.00  60.00  126
 10  ω     91.00 117.00   0.50    8.03    --  107.20 -82.00-180.00   52
 11  ω    159.00 184.00   0.50    8.03    --  107.20  30.00  60.00   50
 12  ω     24.00  83.00   0.50    8.03    --  107.20 -82.00  60.00  118
 13  ω     18.00 121.00   0.50    8.03    --  107.20 -61.00-180.00  206
 14  ω     83.00 116.00   0.50    8.03    --  107.20  15.00 -90.00   66
 15  ω     41.00  79.00   0.50    8.03    --  107.20 -82.00-180.00   76
 16  ω    140.00 166.00   0.50    8.03    --  107.20  15.00 -90.00   52
 17  ω     20.00 135.00   0.50    8.03    --  107.20 -82.00 120.00  230
 18  ω     84.00 109.00   0.50    8.03    --  107.20 -82.00  90.00   50
 19  ω     18.00  95.00   0.50    8.03    --  107.20 -15.00 -90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0196003000
_diffrn_orient_matrix_UB_12      -0.1695073000
_diffrn_orient_matrix_UB_13      0.0037120000
_diffrn_orient_matrix_UB_21      -0.1018668000
_diffrn_orient_matrix_UB_22      -0.0277422000
_diffrn_orient_matrix_UB_23      0.0047607000
_diffrn_orient_matrix_UB_31      -0.0324241000
_diffrn_orient_matrix_UB_32      -0.0152078000
_diffrn_orient_matrix_UB_33      -0.0504193000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27066
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.931
_diffrn_reflns_theta_min         4.776
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull yellowish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+1.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7160
_reflns_number_total             8357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2py01557a2.cif
_cod_data_source_block           exp_1253_st-dipyl
_cod_depositor_comments          'Adding full bibliography for 1568502.cif.'
_cod_database_code               1568502
_shelx_shelxl_version_number     2018/3
_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   0.945
_shelx_estimated_absorpt_t_min   0.894
_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:
 C00T(H00B,H00C), C00U(H00E,H00F), C00Z(H00G,H00H), C014(H01A,H01B), C018(H01C,
 H01D), C01F(H01J,H01K)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00D(H00D), C00I(H00I), C00K(H00K), C00L(H00L),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C010(H010), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C019(H019), C01A(H01E), C01B(H01F), C01C(H01G), C01D(H01H), C01E(H01I),
 C01G(H01L), C01H(H01M), C01I(H01N), C01K(H01R)
2.c Idealised Me refined as rotating group:
 C01J(H01O,H01P,H01Q)
;
_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.634
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N001 N 1.00659(8) -0.04279(13) 0.42025(4) 0.0309(2) Uani 1 1 d . . . . .
N002 N 0.48035(8) 1.37654(13) 0.39411(4) 0.0331(3) Uani 1 1 d . . . . .
N003 N 0.58491(8) 0.54851(12) 0.27811(4) 0.0327(3) Uani 1 1 d . . . . .
N004 N 0.91157(9) -0.27916(13) 0.32720(4) 0.0386(3) Uani 1 1 d . . . . .
N005 N 0.29497(9) 1.38234(15) 0.29618(4) 0.0424(3) Uani 1 1 d . . . . .
N006 N 1.05063(10) 0.28971(15) 0.48793(4) 0.0435(3) Uani 1 1 d . . . . .
C007 C 0.79532(9) 0.25352(14) 0.34738(4) 0.0288(3) Uani 1 1 d . . . . .
C008 C 0.87872(9) 0.00485(14) 0.35790(4) 0.0296(3) Uani 1 1 d . . . . .
H008 H 0.839363 -0.031221 0.331386 0.035 Uiso 1 1 calc R U . . .
C009 C 0.94815(9) -0.08706(15) 0.38270(4) 0.0298(3) Uani 1 1 d . . . . .
C00A C 0.76465(10) 0.24611(14) 0.30155(4) 0.0304(3) Uani 1 1 d . . . . .
H00A H 0.790765 0.172658 0.285663 0.037 Uiso 1 1 calc R U . . .
C00B C 0.65603(9) 0.45173(14) 0.30138(4) 0.0296(3) Uani 1 1 d . . . . .
C00C C 0.86741(9) 0.15032(14) 0.37228(4) 0.0293(3) Uani 1 1 d . . . . .
C00D C 0.92738(9) 0.19484(15) 0.41159(4) 0.0306(3) Uani 1 1 d . . . . .
H00D H 0.921618 0.292213 0.422949 0.037 Uiso 1 1 calc R U . . .
C00E C 0.96054(10) -0.24305(15) 0.36760(5) 0.0311(3) Uani 1 1 d . . . . .
C00F C 0.99565(10) 0.09708(15) 0.43423(4) 0.0308(3) Uani 1 1 d . . . . .
C00G C 0.42403(10) 1.32480(15) 0.35700(4) 0.0313(3) Uani 1 1 d . . . . .
C00H C 0.56719(10) 0.68292(14) 0.29906(4) 0.0311(3) Uani 1 1 d . . . . .
C00I C 0.75494(10) 0.36271(15) 0.36938(4) 0.0323(3) Uani 1 1 d . . . . .
H00I H 0.775060 0.371006 0.400483 0.039 Uiso 1 1 calc R U . . .
C00J C 0.51717(10) 1.10246(15) 0.35741(5) 0.0323(3) Uani 1 1 d . . . . .
C00K C 0.69698(10) 0.34366(15) 0.27886(4) 0.0311(3) Uani 1 1 d . . . . .
H00K H 0.678119 0.337227 0.247667 0.037 Uiso 1 1 calc R U . . .
C00L C 0.43958(10) 1.18914(15) 0.33790(4) 0.0319(3) Uani 1 1 d . . . . .
H00L H 0.397577 1.155924 0.311753 0.038 Uiso 1 1 calc R U . . .
C00M C 0.55559(10) 1.29374(16) 0.41271(5) 0.0338(3) Uani 1 1 d . . . . .
C00N C 0.53510(10) 0.95667(15) 0.33817(5) 0.0325(3) Uani 1 1 d . . . . .
C00O C 0.47736(10) 0.72080(15) 0.30438(5) 0.0328(3) Uani 1 1 d . . . . .
H00O H 0.426340 0.653345 0.294953 0.039 Uiso 1 1 calc R U . . .
C00P C 0.68637(10) 0.45926(15) 0.34710(5) 0.0331(3) Uani 1 1 d . . . . .
H00P H 0.659615 0.531547 0.363108 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.46187(10) 0.85649(15) 0.32335(5) 0.0339(3) Uani 1 1 d . . . . .
H00Q H 0.399944 0.881260 0.326258 0.041 Uiso 1 1 calc R U . . .
C00R C 0.34177(10) 1.42022(15) 0.33686(5) 0.0325(3) Uani 1 1 d . . . . .
C00S C 1.06168(10) 0.14815(16) 0.47537(4) 0.0341(3) Uani 1 1 d . . . . .
C00T C 0.50415(10) 0.47805(15) 0.24762(5) 0.0323(3) Uani 1 1 d . . . . .
H00B H 0.455997 0.449930 0.264236 0.039 Uiso 1 1 calc R U . . .
H00C H 0.525880 0.385182 0.235624 0.039 Uiso 1 1 calc R U . . .
C00U C 0.45900(10) 0.57970(15) 0.20956(5) 0.0339(3) Uani 1 1 d . . . . .
H00E H 0.507078 0.608938 0.193027 0.041 Uiso 1 1 calc R U . . .
H00F H 0.436056 0.671904 0.221393 0.041 Uiso 1 1 calc R U . . .
N00V N 0.69637(12) 1.28352(18) 0.47051(5) 0.0598(4) Uani 1 1 d . . . . .
C00W C 0.57646(10) 1.15757(16) 0.39536(5) 0.0353(3) Uani 1 1 d . . . . .
H00W H 0.630875 1.102727 0.409368 0.042 Uiso 1 1 calc R U . . .
C00X C 0.62568(10) 0.91622(15) 0.33405(5) 0.0365(3) Uani 1 1 d . . . . .
H00X H 0.677219 0.981395 0.344954 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.64147(10) 0.78268(15) 0.31432(5) 0.0361(3) Uani 1 1 d . . . . .
H00Y H 0.703285 0.758552 0.311115 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.37692(10) 0.50323(17) 0.17836(5) 0.0355(3) Uani 1 1 d . . . . .
H00G H 0.329615 0.472674 0.195180 0.043 Uiso 1 1 calc R U . . .
H00H H 0.400348 0.411457 0.166515 0.043 Uiso 1 1 calc R U . . .
C010 C 1.02009(11) -0.34420(16) 0.39426(6) 0.0405(3) Uani 1 1 d . . . . .
H010 H 1.053518 -0.316089 0.422926 0.049 Uiso 1 1 calc R U . . .
C011 C 0.61708(11) 1.35560(18) 0.45360(5) 0.0390(3) Uani 1 1 d . . . . .
C012 C 0.31597(11) 1.54236(17) 0.35926(5) 0.0414(3) Uani 1 1 d . . . . .
H012 H 0.350448 1.566410 0.388088 0.050 Uiso 1 1 calc R U . . .
C013 C 1.13069(11) 0.0542(2) 0.49906(5) 0.0421(3) Uani 1 1 d . . . . .
H013 H 1.136814 -0.045538 0.489537 0.051 Uiso 1 1 calc R U . . .
C014 C 0.32901(11) 0.60209(18) 0.14002(5) 0.0408(3) Uani 1 1 d . . . . .
H01A H 0.377218 0.639367 0.124612 0.049 Uiso 1 1 calc R U . . .
H01B H 0.300929 0.689835 0.151730 0.049 Uiso 1 1 calc R U . . .
C015 C 0.98105(12) -0.52357(17) 0.33662(6) 0.0455(4) Uani 1 1 d . . . . .
H015 H 0.987401 -0.619898 0.324700 0.055 Uiso 1 1 calc R U . . .
C016 C 0.92254(13) -0.41719(17) 0.31246(6) 0.0440(4) Uani 1 1 d . . . . .
H016 H 0.888193 -0.443499 0.283800 0.053 Uiso 1 1 calc R U . . .
C017 C 1.02977(11) -0.48662(17) 0.37827(6) 0.0471(4) Uani 1 1 d . . . . .
H017 H 1.069676 -0.557894 0.395926 0.057 Uiso 1 1 calc R U . . .
C018 C 0.25209(12) 0.5209(2) 0.10697(5) 0.0475(4) Uani 1 1 d . . . . .
H01C H 0.281099 0.436641 0.094109 0.057 Uiso 1 1 calc R U . . .
H01D H 0.206199 0.478243 0.122853 0.057 Uiso 1 1 calc R U . . .
C019 C 1.19050(12) 0.1085(2) 0.53683(5) 0.0503(4) Uani 1 1 d . . . . .
H019 H 1.238548 0.046544 0.553506 0.060 Uiso 1 1 calc R U . . .
C01A C 0.22160(12) 1.4678(2) 0.27733(6) 0.0525(4) Uani 1 1 d . . . . .
H01E H 0.187931 1.442165 0.248496 0.063 Uiso 1 1 calc R U . . .
C01B C 1.17947(13) 0.2533(2) 0.54991(5) 0.0522(4) Uani 1 1 d . . . . .
H01F H 1.219541 0.293191 0.575687 0.063 Uiso 1 1 calc R U . . .
C01C C 1.10877(14) 0.3388(2) 0.52464(5) 0.0516(4) Uani 1 1 d . . . . .
H01G H 1.100941 0.438464 0.533874 0.062 Uiso 1 1 calc R U . . .
C01D C 0.23967(13) 1.6281(2) 0.33908(6) 0.0514(4) Uani 1 1 d . . . . .
H01H H 0.220515 1.711490 0.353903 0.062 Uiso 1 1 calc R U . . .
C01E C 0.19180(13) 1.5912(2) 0.29726(6) 0.0543(4) Uani 1 1 d . . . . .
H01I H 0.139508 1.649056 0.282415 0.065 Uiso 1 1 calc R U . . .
C01F C 0.19947(13) 0.6189(3) 0.06994(6) 0.0583(5) Uani 1 1 d . . . . .
H01J H 0.244810 0.658721 0.053300 0.070 Uiso 1 1 calc R U . . .
H01K H 0.172000 0.704968 0.082726 0.070 Uiso 1 1 calc R U . . .
C01G C 0.73127(14) 1.4615(3) 0.52861(6) 0.0650(6) Uani 1 1 d . . . . .
H01L H 0.771900 1.494411 0.555186 0.078 Uiso 1 1 calc R U . . .
C01H C 0.75138(16) 1.3379(2) 0.50735(6) 0.0672(6) Uani 1 1 d . . . . .
H01M H 0.808431 1.286320 0.519424 0.081 Uiso 1 1 calc R U . . .
C01I C 0.59330(17) 1.4835(3) 0.47238(10) 0.1024(11) Uani 1 1 d . . . . .
H01N H 0.537214 1.535874 0.459222 0.123 Uiso 1 1 calc R U . . .
C01J C 0.12102(17) 0.5369(4) 0.03826(8) 0.0871(8) Uani 1 1 d . . . . .
H01O H 0.087002 0.607405 0.016242 0.131 Uiso 1 1 calc R U . . .
H01P H 0.077195 0.493496 0.054655 0.131 Uiso 1 1 calc R U . . .
H01Q H 0.148284 0.457006 0.023440 0.131 Uiso 1 1 calc R U . . .
C01K C 0.65119(18) 1.5366(4) 0.51062(11) 0.1219(14) Uani 1 1 d . . . . .
H01R H 0.634916 1.624971 0.524180 0.146 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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
C009 N001 C00F 117.27(11) . . ?
C00M N002 C00G 117.71(12) . . ?
C00B N003 C00H 117.93(11) . . ?
C00B N003 C00T 116.97(10) . . ?
C00H N003 C00T 117.23(11) . . ?
C016 N004 C00E 117.71(13) . . ?
C01A N005 C00R 117.27(14) . . ?
C01C N006 C00S 117.68(14) . . ?
C00A C007 C00C 122.23(12) . . ?
C00I C007 C00A 117.41(12) . . ?
C00I C007 C00C 120.36(12) . . ?
C009 C008 H008 120.2 . . ?
C009 C008 C00C 119.56(12) . . ?
C00C C008 H008 120.2 . . ?
N001 C009 C008 123.27(12) . . ?
N001 C009 C00E 116.83(12) . . ?
C008 C009 C00E 119.90(12) . . ?
C007 C00A H00A 119.3 . . ?
C00K C00A C007 121.34(12) . . ?
C00K C00A H00A 119.3 . . ?
C00K C00B N003 120.49(12) . . ?
C00P C00B N003 121.44(12) . . ?
C00P C00B C00K 118.06(12) . . ?
C008 C00C C007 122.18(12) . . ?
C00D C00C C007 120.94(12) . . ?
C00D C00C C008 116.88(12) . . ?
C00C C00D H00D 119.9 . . ?
C00F C00D C00C 120.16(12) . . ?
C00F C00D H00D 119.9 . . ?
N004 C00E C009 116.34(12) . . ?
N004 C00E C010 122.27(13) . . ?
C010 C00E C009 121.39(13) . . ?
N001 C00F C00D 122.85(12) . . ?
N001 C00F C00S 117.56(12) . . ?
C00D C00F C00S 119.58(12) . . ?
N002 C00G C00L 122.88(13) . . ?
N002 C00G C00R 116.40(12) . . ?
C00L C00G C00R 120.71(12) . . ?
C00O C00H N003 122.08(12) . . ?
C00O C00H C00Y 118.50(12) . . ?
C00Y C00H N003 119.41(12) . . ?
C007 C00I H00I 119.1 . . ?
C00P C00I C007 121.70(12) . . ?
C00P C00I H00I 119.2 . . ?
C00L C00J C00N 120.76(12) . . ?
C00W C00J C00L 117.61(12) . . ?
C00W C00J C00N 121.63(12) . . ?
C00A C00K C00B 120.73(12) . . ?
C00A C00K H00K 119.6 . . ?
C00B C00K H00K 119.6 . . ?
C00G C00L C00J 119.44(13) . . ?
C00G C00L H00L 120.3 . . ?
C00J C00L H00L 120.3 . . ?
N002 C00M C00W 122.82(13) . . ?
N002 C00M C011 116.18(12) . . ?
C00W C00M C011 121.00(13) . . ?
C00Q C00N C00J 120.73(12) . . ?
C00Q C00N C00X 118.05(12) . . ?
C00X C00N C00J 121.21(12) . . ?
C00H C00O H00O 119.8 . . ?
C00Q C00O C00H 120.47(13) . . ?
C00Q C00O H00O 119.8 . . ?
C00B C00P H00P 119.6 . . ?
C00I C00P C00B 120.74(12) . . ?
C00I C00P H00P 119.6 . . ?
C00N C00Q H00Q 119.3 . . ?
C00O C00Q C00N 121.31(13) . . ?
C00O C00Q H00Q 119.3 . . ?
N005 C00R C00G 116.40(12) . . ?
N005 C00R C012 122.34(13) . . ?
C012 C00R C00G 121.26(13) . . ?
N006 C00S C00F 116.24(13) . . ?
N006 C00S C013 122.25(14) . . ?
C013 C00S C00F 121.51(13) . . ?
N003 C00T H00B 109.0 . . ?
N003 C00T H00C 109.0 . . ?
N003 C00T C00U 112.94(11) . . ?
H00B C00T H00C 107.8 . . ?
C00U C00T H00B 109.0 . . ?
C00U C00T H00C 109.0 . . ?
C00T C00U H00E 109.3 . . ?
C00T C00U H00F 109.3 . . ?
C00T C00U C00Z 111.72(11) . . ?
H00E C00U H00F 107.9 . . ?
C00Z C00U H00E 109.3 . . ?
C00Z C00U H00F 109.3 . . ?
C011 N00V C01H 117.85(16) . . ?
C00J C00W C00M 119.52(13) . . ?
C00J C00W H00W 120.2 . . ?
C00M C00W H00W 120.2 . . ?
C00N C00X H00X 119.5 . . ?
C00Y C00X C00N 121.04(13) . . ?
C00Y C00X H00X 119.5 . . ?
C00H C00Y H00Y 119.7 . . ?
C00X C00Y C00H 120.58(13) . . ?
C00X C00Y H00Y 119.7 . . ?
C00U C00Z H00G 108.9 . . ?
C00U C00Z H00H 108.9 . . ?
C00U C00Z C014 113.36(12) . . ?
H00G C00Z H00H 107.7 . . ?
C014 C00Z H00G 108.9 . . ?
C014 C00Z H00H 108.9 . . ?
C00E C010 H010 120.6 . . ?
C017 C010 C00E 118.81(15) . . ?
C017 C010 H010 120.6 . . ?
N00V C011 C00M 117.62(13) . . ?
N00V C011 C01I 121.26(16) . . ?
C01I C011 C00M 121.10(15) . . ?
C00R C012 H012 120.4 . . ?
C01D C012 C00R 119.12(15) . . ?
C01D C012 H012 120.4 . . ?
C00S C013 H013 120.6 . . ?
C019 C013 C00S 118.85(16) . . ?
C019 C013 H013 120.6 . . ?
C00Z C014 H01A 109.0 . . ?
C00Z C014 H01B 109.0 . . ?
C00Z C014 C018 113.07(13) . . ?
H01A C014 H01B 107.8 . . ?
C018 C014 H01A 109.0 . . ?
C018 C014 H01B 109.0 . . ?
C016 C015 H015 120.8 . . ?
C017 C015 H015 120.8 . . ?
C017 C015 C016 118.35(14) . . ?
N004 C016 C015 123.62(15) . . ?
N004 C016 H016 118.2 . . ?
C015 C016 H016 118.2 . . ?
C010 C017 H017 120.4 . . ?
C015 C017 C010 119.23(15) . . ?
C015 C017 H017 120.4 . . ?
C014 C018 H01C 108.7 . . ?
C014 C018 H01D 108.7 . . ?
H01C C018 H01D 107.6 . . ?
C01F C018 C014 114.19(16) . . ?
C01F C018 H01C 108.7 . . ?
C01F C018 H01D 108.7 . . ?
C013 C019 H019 120.4 . . ?
C01B C019 C013 119.19(16) . . ?
C01B C019 H019 120.4 . . ?
N005 C01A H01E 118.0 . . ?
N005 C01A C01E 123.93(16) . . ?
C01E C01A H01E 118.0 . . ?
C019 C01B H01F 120.9 . . ?
C019 C01B C01C 118.28(15) . . ?
C01C C01B H01F 120.9 . . ?
N006 C01C C01B 123.75(17) . . ?
N006 C01C H01G 118.1 . . ?
C01B C01C H01G 118.1 . . ?
C012 C01D H01H 120.5 . . ?
C01E C01D C012 119.04(16) . . ?
C01E C01D H01H 120.5 . . ?
C01A C01E H01I 120.8 . . ?
C01D C01E C01A 118.31(15) . . ?
C01D C01E H01I 120.8 . . ?
C018 C01F H01J 108.9 . . ?
C018 C01F H01K 108.9 . . ?
C018 C01F C01J 113.3(2) . . ?
H01J C01F H01K 107.7 . . ?
C01J C01F H01J 108.9 . . ?
C01J C01F H01K 108.9 . . ?
C01H C01G H01L 121.2 . . ?
C01K C01G H01L 121.2 . . ?
C01K C01G C01H 117.51(18) . . ?
N00V C01H C01G 124.34(19) . . ?
N00V C01H H01M 117.8 . . ?
C01G C01H H01M 117.8 . . ?
C011 C01I H01N 120.2 . . ?
C011 C01I C01K 119.6(2) . . ?
C01K C01I H01N 120.2 . . ?
C01F C01J H01O 109.5 . . ?
C01F C01J H01P 109.5 . . ?
C01F C01J H01Q 109.5 . . ?
H01O C01J H01P 109.5 . . ?
H01O C01J H01Q 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
C01G C01K C01I 119.4(2) . . ?
C01G C01K H01R 120.3 . . ?
C01I C01K H01R 120.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C009 1.3429(17) . ?
N001 C00F 1.3445(17) . ?
N002 C00G 1.3410(18) . ?
N002 C00M 1.3406(18) . ?
N003 C00B 1.4172(16) . ?
N003 C00H 1.4172(16) . ?
N003 C00T 1.4765(17) . ?
N004 C00E 1.3396(18) . ?
N004 C016 1.3379(19) . ?
N005 C00R 1.3410(19) . ?
N005 C01A 1.337(2) . ?
N006 C00S 1.3442(19) . ?
N006 C01C 1.336(2) . ?
C007 C00A 1.3983(18) . ?
C007 C00C 1.4793(18) . ?
C007 C00I 1.3939(18) . ?
C008 H008 0.9500 . ?
C008 C009 1.3937(18) . ?
C008 C00C 1.3964(18) . ?
C009 C00E 1.4947(18) . ?
C00A H00A 0.9500 . ?
C00A C00K 1.3847(18) . ?
C00B C00K 1.4011(18) . ?
C00B C00P 1.3945(19) . ?
C00C C00D 1.3933(19) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.3905(18) . ?
C00E C010 1.3915(19) . ?
C00F C00S 1.4911(19) . ?
C00G C00L 1.3906(18) . ?
C00G C00R 1.4887(19) . ?
C00H C00O 1.3931(19) . ?
C00H C00Y 1.3992(19) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.3827(19) . ?
C00J C00L 1.3914(19) . ?
C00J C00N 1.4809(18) . ?
C00J C00W 1.389(2) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M C00W 1.3918(19) . ?
C00M C011 1.490(2) . ?
C00N C00Q 1.3888(19) . ?
C00N C00X 1.398(2) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.3888(18) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R C012 1.391(2) . ?
C00S C013 1.388(2) . ?
C00T H00B 0.9900 . ?
C00T H00C 0.9900 . ?
C00T C00U 1.5212(19) . ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00U C00Z 1.523(2) . ?
N00V C011 1.323(2) . ?
N00V C01H 1.335(2) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.3843(19) . ?
C00Y H00Y 0.9500 . ?
C00Z H00G 0.9900 . ?
C00Z H00H 0.9900 . ?
C00Z C014 1.523(2) . ?
C010 H010 0.9500 . ?
C010 C017 1.385(2) . ?
C011 C01I 1.363(3) . ?
C012 H012 0.9500 . ?
C012 C01D 1.379(2) . ?
C013 H013 0.9500 . ?
C013 C019 1.386(2) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C014 C018 1.524(2) . ?
C015 H015 0.9500 . ?
C015 C016 1.381(2) . ?
C015 C017 1.372(2) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01F 1.513(2) . ?
C019 H019 0.9500 . ?
C019 C01B 1.376(3) . ?
C01A H01E 0.9500 . ?
C01A C01E 1.381(3) . ?
C01B H01F 0.9500 . ?
C01B C01C 1.379(3) . ?
C01C H01G 0.9500 . ?
C01D H01H 0.9500 . ?
C01D C01E 1.373(3) . ?
C01E H01I 0.9500 . ?
C01F H01J 0.9900 . ?
C01F H01K 0.9900 . ?
C01F C01J 1.520(3) . ?
C01G H01L 0.9500 . ?
C01G C01H 1.353(3) . ?
C01G C01K 1.352(3) . ?
C01H H01M 0.9500 . ?
C01I H01N 0.9500 . ?
C01I C01K 1.380(3) . ?
C01J H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01K H01R 0.9500 . ?
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
N001 C009 C00E N004 -170.76(12) . . . . ?
N001 C009 C00E C010 9.05(19) . . . . ?
N001 C00F C00S N006 178.35(12) . . . . ?
N001 C00F C00S C013 -1.4(2) . . . . ?
N002 C00G C00L C00J -0.7(2) . . . . ?
N002 C00G C00R N005 168.93(13) . . . . ?
N002 C00G C00R C012 -10.6(2) . . . . ?
N002 C00M C00W C00J -0.7(2) . . . . ?
N002 C00M C011 N00V -174.02(15) . . . . ?
N002 C00M C011 C01I 4.7(3) . . . . ?
N003 C00B C00K C00A -178.23(12) . . . . ?
N003 C00B C00P C00I 179.14(13) . . . . ?
N003 C00H C00O C00Q -177.19(13) . . . . ?
N003 C00H C00Y C00X 178.61(13) . . . . ?
N003 C00T C00U C00Z 179.18(11) . . . . ?
N004 C00E C010 C017 0.7(2) . . . . ?
N005 C00R C012 C01D -0.1(2) . . . . ?
N005 C01A C01E C01D -0.5(3) . . . . ?
N006 C00S C013 C019 -0.3(2) . . . . ?
C007 C00A C00K C00B -1.0(2) . . . . ?
C007 C00C C00D C00F -179.07(12) . . . . ?
C007 C00I C00P C00B -0.9(2) . . . . ?
C008 C009 C00E N004 8.91(19) . . . . ?
C008 C009 C00E C010 -171.29(13) . . . . ?
C008 C00C C00D C00F 1.07(19) . . . . ?
C009 N001 C00F C00D 0.04(19) . . . . ?
C009 N001 C00F C00S -178.67(12) . . . . ?
C009 C008 C00C C007 179.77(12) . . . . ?
C009 C008 C00C C00D -0.38(19) . . . . ?
C009 C00E C010 C017 -179.11(14) . . . . ?
C00A C007 C00C C008 -29.78(19) . . . . ?
C00A C007 C00C C00D 150.37(13) . . . . ?
C00A C007 C00I C00P 0.8(2) . . . . ?
C00B N003 C00H C00O -125.52(14) . . . . ?
C00B N003 C00H C00Y 55.61(17) . . . . ?
C00B N003 C00T C00U -152.10(12) . . . . ?
C00C C007 C00A C00K 179.92(13) . . . . ?
C00C C007 C00I C00P -178.99(13) . . . . ?
C00C C008 C009 N001 -0.5(2) . . . . ?
C00C C008 C009 C00E 179.83(12) . . . . ?
C00C C00D C00F N001 -0.9(2) . . . . ?
C00C C00D C00F C00S 177.74(12) . . . . ?
C00D C00F C00S N006 -0.40(19) . . . . ?
C00D C00F C00S C013 179.84(13) . . . . ?
C00E N004 C016 C015 0.2(2) . . . . ?
C00E C010 C017 C015 0.4(2) . . . . ?
C00F N001 C009 C008 0.71(19) . . . . ?
C00F N001 C009 C00E -179.64(11) . . . . ?
C00F C00S C013 C019 179.45(14) . . . . ?
C00G N002 C00M C00W -0.6(2) . . . . ?
C00G N002 C00M C011 179.34(12) . . . . ?
C00G C00R C012 C01D 179.49(15) . . . . ?
C00H N003 C00B C00K -160.42(13) . . . . ?
C00H N003 C00B C00P 20.52(19) . . . . ?
C00H N003 C00T C00U 59.36(16) . . . . ?
C00H C00O C00Q C00N -1.1(2) . . . . ?
C00I C007 C00A C00K 0.2(2) . . . . ?
C00I C007 C00C C008 149.96(13) . . . . ?
C00I C007 C00C C00D -29.89(19) . . . . ?
C00J C00N C00Q C00O 178.59(13) . . . . ?
C00J C00N C00X C00Y -177.19(13) . . . . ?
C00K C00B C00P C00I 0.1(2) . . . . ?
C00L C00G C00R N005 -11.6(2) . . . . ?
C00L C00G C00R C012 168.82(14) . . . . ?
C00L C00J C00N C00Q -43.7(2) . . . . ?
C00L C00J C00N C00X 135.82(15) . . . . ?
C00L C00J C00W C00M 1.2(2) . . . . ?
C00M N002 C00G C00L 1.3(2) . . . . ?
C00M N002 C00G C00R -179.27(12) . . . . ?
C00M C011 C01I C01K 179.1(3) . . . . ?
C00N C00J C00L C00G 179.31(12) . . . . ?
C00N C00J C00W C00M -178.67(13) . . . . ?
C00N C00X C00Y C00H -1.7(2) . . . . ?
C00O C00H C00Y C00X -0.3(2) . . . . ?
C00P C00B C00K C00A 0.9(2) . . . . ?
C00Q C00N C00X C00Y 2.3(2) . . . . ?
C00R N005 C01A C01E -0.1(3) . . . . ?
C00R C00G C00L C00J 179.86(13) . . . . ?
C00R C012 C01D C01E -0.6(3) . . . . ?
C00S N006 C01C C01B 0.6(3) . . . . ?
C00S C013 C019 C01B 0.4(2) . . . . ?
C00T N003 C00B C00K 51.26(18) . . . . ?
C00T N003 C00B C00P -127.80(14) . . . . ?
C00T N003 C00H C00O 22.72(19) . . . . ?
C00T N003 C00H C00Y -156.15(13) . . . . ?
C00T C00U C00Z C014 179.35(12) . . . . ?
C00U C00Z C014 C018 175.42(12) . . . . ?
N00V C011 C01I C01K -2.3(5) . . . . ?
C00W C00J C00L C00G -0.6(2) . . . . ?
C00W C00J C00N C00Q 136.20(15) . . . . ?
C00W C00J C00N C00X -44.3(2) . . . . ?
C00W C00M C011 N00V 5.9(2) . . . . ?
C00W C00M C011 C01I -175.3(2) . . . . ?
C00X C00N C00Q C00O -0.9(2) . . . . ?
C00Y C00H C00O C00Q 1.7(2) . . . . ?
C00Z C014 C018 C01F 176.64(13) . . . . ?
C011 C00M C00W C00J 179.41(14) . . . . ?
C011 N00V C01H C01G 0.2(4) . . . . ?
C011 C01I C01K C01G 0.7(6) . . . . ?
C012 C01D C01E C01A 0.8(3) . . . . ?
C013 C019 C01B C01C 0.0(3) . . . . ?
C014 C018 C01F C01J -178.10(16) . . . . ?
C016 N004 C00E C009 178.81(13) . . . . ?
C016 N004 C00E C010 -1.0(2) . . . . ?
C016 C015 C017 C010 -1.2(3) . . . . ?
C017 C015 C016 N004 0.9(3) . . . . ?
C019 C01B C01C N006 -0.5(3) . . . . ?
C01A N005 C00R C00G -179.19(14) . . . . ?
C01A N005 C00R C012 0.4(2) . . . . ?
C01C N006 C00S C00F -179.95(14) . . . . ?
C01C N006 C00S C013 -0.2(2) . . . . ?
C01H N00V C011 C00M -179.50(18) . . . . ?
C01H N00V C011 C01I 1.8(3) . . . . ?
C01H C01G C01K C01I 1.1(5) . . . . ?
C01K C01G C01H N00V -1.7(4) . . . . ?
