#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:48:24 +0300 (Tue, 05 May 2020) $
#$Revision: 251580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126322.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_7126322
loop_
_publ_author_name
'Hsueh, Fang-Che'
'Tsai, Chi-You'
'Lai, Chien-Chen'
'Liu, Yi-Hung'
'Peng, Shie-Ming'
'Chiu, Sheng-Hsien'
_publ_section_title
;
 Interlocking increases the persistence of N-heterocyclic carbenes in
 solution.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4773
_journal_page_last               4776
_journal_paper_doi               10.1039/d0cc01183e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C66 H100 N4'
_chemical_formula_weight         949.49
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.532(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6997(4)
_cell_length_b                   17.6316(3)
_cell_length_c                   20.1905(5)
_cell_measurement_reflns_used    16321
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.0170
_cell_measurement_theta_min      3.5100
_cell_volume                     5903.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.072
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         13432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0684P)²+2.3367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10643
_reflns_number_total             13432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01183e2.cif
_cod_data_source_block           ic19702
_cod_depositor_comments
'Adding full bibliography for 7126320--7126323.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126322
_shelx_shelxl_version_number     2017/1
_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. 
;
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
N1 N 0.33339(9) 0.43618(8) 0.25413(9) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.32113(9) 0.30285(8) 0.24475(9) 0.0196(3) Uani 1 1 d . . . . .
N3 N 0.17032(9) 0.31330(8) 0.25833(9) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.16846(9) 0.44521(8) 0.24109(9) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.28413(10) 0.37216(10) 0.24950(11) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.39903(13) 0.40591(11) 0.24055(14) 0.0321(5) Uani 1 1 d . . . . .
H2A H 0.450659 0.431632 0.272754 0.038 Uiso 1 1 calc R U . . .
H2B H 0.386595 0.412879 0.187658 0.038 Uiso 1 1 calc R U . . .
C3 C 0.40350(13) 0.32329(11) 0.25961(14) 0.0324(5) Uani 1 1 d . . . . .
H3A H 0.420521 0.293040 0.228021 0.039 Uiso 1 1 calc R U . . .
H3B H 0.442186 0.314598 0.312734 0.039 Uiso 1 1 calc R U . . .
C4 C 0.27487(13) 0.25949(10) 0.17599(11) 0.0244(4) Uani 1 1 d . . . . .
H4A H 0.279325 0.284939 0.134345 0.029 Uiso 1 1 calc R U . . .
H4B H 0.217295 0.259786 0.164304 0.029 Uiso 1 1 calc R U . . .
C5 C 0.30272(11) 0.17801(10) 0.18088(11) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.33886(11) 0.14017(10) 0.24875(10) 0.0194(4) Uani 1 1 d . . . . .
H6A H 0.349293 0.166634 0.293301 0.023 Uiso 1 1 calc R U . . .
C7 C 0.36017(11) 0.06374(10) 0.25263(10) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.34377(11) 0.02697(10) 0.18617(10) 0.0208(4) Uani 1 1 d . . . . .
H8A H 0.358130 -0.024962 0.188102 0.025 Uiso 1 1 calc R U . . .
C9 C 0.30724(11) 0.06287(10) 0.11691(10) 0.0207(4) Uani 1 1 d . . . . .
C10 C 0.28755(12) 0.13943(10) 0.11568(11) 0.0209(4) Uani 1 1 d . . . . .
H10A H 0.263298 0.165660 0.069350 0.025 Uiso 1 1 calc R U . . .
C11 C 0.39550(11) 0.01880(10) 0.32601(10) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.41598(14) 0.06964(11) 0.39342(11) 0.0300(5) Uani 1 1 d . . . . .
H12A H 0.456115 0.107354 0.397023 0.045 Uiso 1 1 calc R U . . .
H12B H 0.367079 0.095539 0.387696 0.045 Uiso 1 1 calc R U . . .
H12C H 0.437918 0.038720 0.438899 0.045 Uiso 1 1 calc R U . . .
C13 C 0.33265(12) -0.03966(11) 0.32161(11) 0.0258(4) Uani 1 1 d . . . . .
H13A H 0.318802 -0.072869 0.278457 0.039 Uiso 1 1 calc R U . . .
H13B H 0.354927 -0.070136 0.367384 0.039 Uiso 1 1 calc R U . . .
H13C H 0.284088 -0.013318 0.316180 0.039 Uiso 1 1 calc R U . . .
C14 C 0.47244(12) -0.02299(11) 0.33703(12) 0.0270(4) Uani 1 1 d . . . . .
H14A H 0.460023 -0.055930 0.293972 0.040 Uiso 1 1 calc R U . . .
H14B H 0.513491 0.014116 0.341614 0.040 Uiso 1 1 calc R U . . .
H14C H 0.492811 -0.053793 0.382533 0.040 Uiso 1 1 calc R U . . .
C15 C 0.28773(13) 0.01682(11) 0.04628(11) 0.0257(4) Uani 1 1 d . . . . .
C16 C 0.22758(13) -0.04571(12) 0.03966(12) 0.0331(5) Uani 1 1 d . . . . .
H16A H 0.214248 -0.075929 -0.005285 0.050 Uiso 1 1 calc R U . . .
H16B H 0.251750 -0.078546 0.083767 0.050 Uiso 1 1 calc R U . . .
H16C H 0.178359 -0.022550 0.036278 0.050 Uiso 1 1 calc R U . . .
C17 C 0.36523(13) -0.01955(12) 0.05195(12) 0.0310(5) Uani 1 1 d . . . . .
H17A H 0.352306 -0.048912 0.006601 0.047 Uiso 1 1 calc R U . . .
H17B H 0.404085 0.020320 0.057385 0.047 Uiso 1 1 calc R U . . .
H17C H 0.388624 -0.053191 0.095490 0.047 Uiso 1 1 calc R U . . .
C18 C 0.25012(16) 0.06530(14) -0.02469(12) 0.0410(6) Uani 1 1 d . . . . .
H18A H 0.238782 0.033391 -0.068181 0.061 Uiso 1 1 calc R U . . .
H18B H 0.199781 0.087850 -0.030154 0.061 Uiso 1 1 calc R U . . .
H18C H 0.287748 0.105681 -0.021140 0.061 Uiso 1 1 calc R U . . .
C19 C 0.35998(13) 0.48042(10) 0.32270(11) 0.0243(4) Uani 1 1 d . . . . .
H19A H 0.405085 0.453365 0.363781 0.029 Uiso 1 1 calc R U . . .
H19B H 0.315082 0.483516 0.335686 0.029 Uiso 1 1 calc R U . . .
C20 C 0.38724(11) 0.56005(10) 0.31748(11) 0.0199(4) Uani 1 1 d . . . . .
C21 C 0.36300(11) 0.59591(10) 0.24960(11) 0.0202(4) Uani 1 1 d . . . . .
H21A H 0.331419 0.568808 0.204764 0.024 Uiso 1 1 calc R U . . .
C22 C 0.38402(11) 0.67144(10) 0.24551(10) 0.0182(4) Uani 1 1 d . . . . .
C23 C 0.43098(11) 0.70897(10) 0.31197(10) 0.0185(4) Uani 1 1 d . . . . .
H23A H 0.445779 0.760170 0.310108 0.022 Uiso 1 1 calc R U . . .
C24 C 0.45737(11) 0.67434(10) 0.38160(10) 0.0197(4) Uani 1 1 d . . . . .
C25 C 0.43498(11) 0.59938(10) 0.38320(11) 0.0202(4) Uani 1 1 d . . . . .
H25A H 0.452545 0.574555 0.429905 0.024 Uiso 1 1 calc R U . . .
C26 C 0.35575(11) 0.70866(10) 0.16885(10) 0.0201(4) Uani 1 1 d . . . . .
C27 C 0.26526(12) 0.69517(12) 0.12002(11) 0.0285(5) Uani 1 1 d . . . . .
H27A H 0.235270 0.717398 0.144226 0.043 Uiso 1 1 calc R U . . .
H27B H 0.247993 0.718959 0.071115 0.043 Uiso 1 1 calc R U . . .
H27C H 0.254673 0.640537 0.113503 0.043 Uiso 1 1 calc R U . . .
C28 C 0.40321(13) 0.67412(12) 0.13151(12) 0.0293(4) Uani 1 1 d . . . . .
H28A H 0.395042 0.619081 0.127336 0.044 Uiso 1 1 calc R U . . .
H28B H 0.384233 0.695998 0.081575 0.044 Uiso 1 1 calc R U . . .
H28C H 0.460723 0.685195 0.161725 0.044 Uiso 1 1 calc R U . . .
C29 C 0.36944(13) 0.79459(10) 0.17474(12) 0.0291(5) Uani 1 1 d . . . . .
H29A H 0.339394 0.817539 0.198567 0.044 Uiso 1 1 calc R U . . .
H29B H 0.427079 0.805203 0.204795 0.044 Uiso 1 1 calc R U . . .
H29C H 0.350589 0.816007 0.124645 0.044 Uiso 1 1 calc R U . . .
C30 C 0.50726(12) 0.72039(11) 0.45303(11) 0.0246(4) Uani 1 1 d . . . . .
C31 C 0.57926(13) 0.75750(13) 0.44929(13) 0.0353(5) Uani 1 1 d . . . . .
H31A H 0.560025 0.788783 0.404175 0.053 Uiso 1 1 calc R U . . .
H31B H 0.608441 0.789441 0.493466 0.053 Uiso 1 1 calc R U . . .
H31C H 0.615433 0.718063 0.447838 0.053 Uiso 1 1 calc R U . . .
C32 C 0.45284(14) 0.78269(13) 0.45847(13) 0.0382(6) Uani 1 1 d . . . . .
H32A H 0.432043 0.814331 0.413498 0.057 Uiso 1 1 calc R U . . .
H32B H 0.407661 0.759336 0.462852 0.057 Uiso 1 1 calc R U . . .
H32C H 0.484096 0.814177 0.502528 0.057 Uiso 1 1 calc R U . . .
C33 C 0.53868(15) 0.67218(13) 0.52351(12) 0.0375(5) Uani 1 1 d . . . . .
H33A H 0.493217 0.647967 0.526734 0.056 Uiso 1 1 calc R U . . .
H33B H 0.575017 0.633079 0.521752 0.056 Uiso 1 1 calc R U . . .
H33C H 0.568024 0.704457 0.567381 0.056 Uiso 1 1 calc R U . . .
C34 C 0.21264(10) 0.37662(10) 0.24936(12) 0.0174(3) Uani 1 1 d . . . . .
C35 C 0.09164(15) 0.34234(12) 0.24577(18) 0.0443(6) Uani 1 1 d . . . . .
H35A H 0.049454 0.328497 0.195187 0.053 Uiso 1 1 calc R U . . .
H35B H 0.076667 0.321024 0.283027 0.053 Uiso 1 1 calc R U . . .
C36 C 0.09995(15) 0.42466(12) 0.25349(18) 0.0442(6) Uani 1 1 d . . . . .
H36A H 0.050259 0.449840 0.216240 0.053 Uiso 1 1 calc R U . . .
H36B H 0.109758 0.440398 0.304057 0.053 Uiso 1 1 calc R U . . .
C37 C 0.14854(13) 0.48791(10) 0.17286(11) 0.0251(4) Uani 1 1 d . . . . .
H37A H 0.103023 0.462576 0.130626 0.030 Uiso 1 1 calc R U . . .
H37B H 0.195461 0.486873 0.162649 0.030 Uiso 1 1 calc R U . . .
C38 C 0.12581(11) 0.56985(10) 0.17657(11) 0.0193(4) Uani 1 1 d . . . . .
C39 C 0.07529(11) 0.60771(10) 0.11111(10) 0.0197(4) Uani 1 1 d . . . . .
H39A H 0.052279 0.580820 0.065132 0.024 Uiso 1 1 calc R U . . .
C40 C 0.05776(11) 0.68465(10) 0.11175(11) 0.0206(4) Uani 1 1 d . . . . .
C41 C 0.09200(11) 0.72177(10) 0.18039(10) 0.0200(4) Uani 1 1 d . . . . .
H41A H 0.080477 0.774053 0.181763 0.024 Uiso 1 1 calc R U . . .
C42 C 0.14246(11) 0.68545(10) 0.24713(10) 0.0180(4) Uani 1 1 d . . . . .
C43 C 0.15892(11) 0.60877(10) 0.24386(10) 0.0193(4) Uani 1 1 d . . . . .
H43A H 0.193422 0.582749 0.288536 0.023 Uiso 1 1 calc R U . . .
C44 C 0.00475(12) 0.72980(11) 0.04033(11) 0.0253(4) Uani 1 1 d . . . . .
C45 C -0.02937(15) 0.68029(13) -0.02934(12) 0.0363(5) Uani 1 1 d . . . . .
H45A H -0.061990 0.639595 -0.023927 0.055 Uiso 1 1 calc R U . . .
H45B H -0.063111 0.711240 -0.073061 0.055 Uiso 1 1 calc R U . . .
H45C H 0.015041 0.658158 -0.035864 0.055 Uiso 1 1 calc R U . . .
C46 C -0.06611(13) 0.76545(12) 0.04808(12) 0.0307(5) Uani 1 1 d . . . . .
H46A H -0.045194 0.797561 0.092732 0.046 Uiso 1 1 calc R U . . .
H46B H -0.098536 0.796297 0.003850 0.046 Uiso 1 1 calc R U . . .
H46C H -0.099739 0.725193 0.052590 0.046 Uiso 1 1 calc R U . . .
C47 C 0.05550(14) 0.79298(12) 0.03056(12) 0.0334(5) Uani 1 1 d . . . . .
H47A H 0.077908 0.825381 0.075039 0.050 Uiso 1 1 calc R U . . .
H47B H 0.099585 0.770420 0.023805 0.050 Uiso 1 1 calc R U . . .
H47C H 0.021433 0.823503 -0.013392 0.050 Uiso 1 1 calc R U . . .
C48 C 0.18101(11) 0.73089(10) 0.32000(10) 0.0207(4) Uani 1 1 d . . . . .
C49 C 0.23860(12) 0.78958(11) 0.31429(11) 0.0257(4) Uani 1 1 d . . . . .
H49A H 0.208634 0.822424 0.271010 0.039 Uiso 1 1 calc R U . . .
H49B H 0.262394 0.820404 0.359828 0.039 Uiso 1 1 calc R U . . .
H49C H 0.281523 0.763356 0.308403 0.039 Uiso 1 1 calc R U . . .
C50 C 0.11588(13) 0.77247(12) 0.33208(12) 0.0287(4) Uani 1 1 d . . . . .
H50A H 0.084464 0.805080 0.288977 0.043 Uiso 1 1 calc R U . . .
H50B H 0.080073 0.735290 0.337645 0.043 Uiso 1 1 calc R U . . .
H50C H 0.141522 0.803586 0.377317 0.043 Uiso 1 1 calc R U . . .
C51 C 0.22904(14) 0.68058(12) 0.38767(11) 0.0307(5) Uani 1 1 d . . . . .
H51A H 0.252588 0.711817 0.432936 0.046 Uiso 1 1 calc R U . . .
H51B H 0.193178 0.642543 0.391939 0.046 Uiso 1 1 calc R U . . .
H51C H 0.272214 0.655062 0.381621 0.046 Uiso 1 1 calc R U . . .
C52 C 0.21427(13) 0.26989(10) 0.32697(11) 0.0250(4) Uani 1 1 d . . . . .
H52A H 0.210506 0.296745 0.368309 0.030 Uiso 1 1 calc R U . . .
H52B H 0.271905 0.268003 0.338971 0.030 Uiso 1 1 calc R U . . .
C53 C 0.18371(11) 0.18943(10) 0.32285(11) 0.0196(4) Uani 1 1 d . . . . .
C54 C 0.14012(11) 0.15338(10) 0.25512(10) 0.0192(4) Uani 1 1 d . . . . .
H54A H 0.125762 0.180566 0.210095 0.023 Uiso 1 1 calc R U . . .
C55 C 0.11666(11) 0.07719(10) 0.25170(10) 0.0173(4) Uani 1 1 d . . . . .
C56 C 0.13827(11) 0.03942(10) 0.31857(10) 0.0191(4) Uani 1 1 d . . . . .
H56A H 0.123266 -0.012273 0.317042 0.023 Uiso 1 1 calc R U . . .
C57 C 0.18128(11) 0.07445(10) 0.38816(10) 0.0191(4) Uani 1 1 d . . . . .
C58 C 0.20356(11) 0.14989(10) 0.38892(11) 0.0198(4) Uani 1 1 d . . . . .
H58A H 0.232898 0.174992 0.435437 0.024 Uiso 1 1 calc R U . . .
C59 C 0.06732(11) 0.04004(10) 0.17504(10) 0.0202(4) Uani 1 1 d . . . . .
C60 C -0.01793(12) 0.07319(11) 0.14023(11) 0.0286(4) Uani 1 1 d . . . . .
H60A H -0.042537 0.062827 0.172890 0.043 Uiso 1 1 calc R U . . .
H60B H -0.015310 0.128115 0.134228 0.043 Uiso 1 1 calc R U . . .
H60C H -0.050535 0.049864 0.091292 0.043 Uiso 1 1 calc R U . . .
C61 C 0.10641(13) 0.05589(12) 0.12448(11) 0.0285(4) Uani 1 1 d . . . . .
H61A H 0.160952 0.034496 0.147132 0.043 Uiso 1 1 calc R U . . .
H61B H 0.074037 0.032525 0.075511 0.043 Uiso 1 1 calc R U . . .
H61C H 0.109263 0.110777 0.118447 0.043 Uiso 1 1 calc R U . . .
C62 C 0.06139(13) -0.04624(10) 0.18051(12) 0.0288(4) Uani 1 1 d . . . . .
H62A H 0.115607 -0.068326 0.202738 0.043 Uiso 1 1 calc R U . . .
H62B H 0.035559 -0.058176 0.211850 0.043 Uiso 1 1 calc R U . . .
H62C H 0.029202 -0.067373 0.130447 0.043 Uiso 1 1 calc R U . . .
C63 C 0.20287(12) 0.02857(11) 0.45948(11) 0.0235(4) Uani 1 1 d . . . . .
C64 C 0.24219(15) 0.07743(13) 0.52977(11) 0.0334(5) Uani 1 1 d . . . . .
H64A H 0.254895 0.045886 0.573788 0.050 Uiso 1 1 calc R U . . .
H64B H 0.291928 0.099864 0.533647 0.050 Uiso 1 1 calc R U . . .
H64C H 0.204973 0.117900 0.526986 0.050 Uiso 1 1 calc R U . . .
C65 C 0.12656(14) -0.00779(13) 0.45610(12) 0.0327(5) Uani 1 1 d . . . . .
H65A H 0.100503 -0.039415 0.411245 0.049 Uiso 1 1 calc R U . . .
H65B H 0.141288 -0.039256 0.500542 0.049 Uiso 1 1 calc R U . . .
H65C H 0.089236 0.032101 0.454343 0.049 Uiso 1 1 calc R U . . .
C66 C 0.26203(15) -0.03478(13) 0.46576(13) 0.0368(5) Uani 1 1 d . . . . .
H66A H 0.237751 -0.066765 0.421041 0.055 Uiso 1 1 calc R U . . .
H66B H 0.311995 -0.012306 0.470225 0.055 Uiso 1 1 calc R U . . .
H66C H 0.274087 -0.065703 0.510020 0.055 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 0.0033 0.0016 '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 0.0061 0.0033 '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
C1 N1 C19 114.16(15) . . ?
C1 N1 C2 105.55(14) . . ?
C19 N1 C2 114.90(16) . . ?
C1 N2 C4 114.67(15) . . ?
C1 N2 C3 105.69(14) . . ?
C4 N2 C3 115.12(16) . . ?
C34 N3 C52 115.39(15) . . ?
C34 N3 C35 106.02(14) . . ?
C52 N3 C35 115.30(18) . . ?
C34 N4 C37 115.35(15) . . ?
C34 N4 C36 106.00(15) . . ?
C37 N4 C36 115.38(17) . . ?
C34 C1 N2 124.36(14) . . ?
C34 C1 N1 124.44(14) . . ?
N2 C1 N1 111.19(13) . . ?
N1 C2 C3 104.85(17) . . ?
N2 C3 C2 104.88(17) . . ?
N2 C4 C5 113.46(16) . . ?
C6 C5 C10 119.57(16) . . ?
C6 C5 C4 121.06(17) . . ?
C10 C5 C4 119.27(17) . . ?
C5 C6 C7 121.02(17) . . ?
C8 C7 C6 117.75(17) . . ?
C8 C7 C11 119.70(15) . . ?
C6 C7 C11 122.44(16) . . ?
C7 C8 C9 122.96(16) . . ?
C8 C9 C10 117.39(17) . . ?
C8 C9 C15 119.29(16) . . ?
C10 C9 C15 123.28(17) . . ?
C5 C10 C9 121.32(17) . . ?
C12 C11 C13 108.45(16) . . ?
C12 C11 C7 112.15(14) . . ?
C13 C11 C7 108.33(15) . . ?
C12 C11 C14 108.69(16) . . ?
C13 C11 C14 109.07(15) . . ?
C7 C11 C14 110.08(15) . . ?
C9 C15 C18 112.57(16) . . ?
C9 C15 C16 108.14(16) . . ?
C18 C15 C16 108.55(18) . . ?
C9 C15 C17 109.91(16) . . ?
C18 C15 C17 108.13(18) . . ?
C16 C15 C17 109.50(16) . . ?
N1 C19 C20 114.02(15) . . ?
C21 C20 C25 119.24(16) . . ?
C21 C20 C19 121.79(17) . . ?
C25 C20 C19 118.90(16) . . ?
C20 C21 C22 121.40(17) . . ?
C23 C22 C21 117.78(17) . . ?
C23 C22 C26 122.80(15) . . ?
C21 C22 C26 119.42(16) . . ?
C22 C23 C24 122.46(16) . . ?
C25 C24 C23 117.94(17) . . ?
C25 C24 C30 122.57(17) . . ?
C23 C24 C30 119.46(15) . . ?
C24 C25 C20 121.18(17) . . ?
C28 C26 C29 108.51(16) . . ?
C28 C26 C27 109.90(16) . . ?
C29 C26 C27 107.37(16) . . ?
C28 C26 C22 108.60(15) . . ?
C29 C26 C22 112.19(15) . . ?
C27 C26 C22 110.24(15) . . ?
C33 C30 C31 108.46(18) . . ?
C33 C30 C32 108.35(19) . . ?
C31 C30 C32 108.96(18) . . ?
C33 C30 C24 112.72(16) . . ?
C31 C30 C24 110.23(17) . . ?
C32 C30 C24 108.06(16) . . ?
C1 C34 N3 124.45(15) . . ?
C1 C34 N4 124.95(15) . . ?
N3 C34 N4 110.60(13) . . ?
C36 C35 N3 106.26(19) . . ?
N4 C36 C35 106.68(19) . . ?
N4 C37 C38 113.56(15) . . ?
C43 C38 C39 119.57(16) . . ?
C43 C38 C37 120.75(16) . . ?
C39 C38 C37 119.56(17) . . ?
C38 C39 C40 121.13(17) . . ?
C41 C40 C39 117.63(17) . . ?
C41 C40 C44 119.31(16) . . ?
C39 C40 C44 123.04(17) . . ?
C40 C41 C42 122.75(16) . . ?
C41 C42 C43 117.73(16) . . ?
C41 C42 C48 119.75(15) . . ?
C43 C42 C48 122.44(16) . . ?
C38 C43 C42 121.19(17) . . ?
C45 C44 C47 108.51(18) . . ?
C45 C44 C46 108.39(18) . . ?
C47 C44 C46 109.23(17) . . ?
C45 C44 C40 112.46(16) . . ?
C47 C44 C40 109.07(16) . . ?
C46 C44 C40 109.13(16) . . ?
C51 C48 C42 112.15(15) . . ?
C51 C48 C50 108.51(16) . . ?
C42 C48 C50 110.30(15) . . ?
C51 C48 C49 108.43(16) . . ?
C42 C48 C49 108.39(15) . . ?
C50 C48 C49 109.00(15) . . ?
N3 C52 C53 113.95(16) . . ?
C54 C53 C58 119.43(16) . . ?
C54 C53 C52 121.29(16) . . ?
C58 C53 C52 119.20(17) . . ?
C53 C54 C55 121.10(17) . . ?
C56 C55 C54 117.85(16) . . ?
C56 C55 C59 123.05(15) . . ?
C54 C55 C59 119.09(16) . . ?
C55 C56 C57 122.62(16) . . ?
C58 C57 C56 117.59(16) . . ?
C58 C57 C63 123.09(17) . . ?
C56 C57 C63 119.31(16) . . ?
C57 C58 C53 121.41(17) . . ?
C60 C59 C61 109.95(16) . . ?
C60 C59 C62 108.51(16) . . ?
C61 C59 C62 107.57(16) . . ?
C60 C59 C55 108.25(15) . . ?
C61 C59 C55 110.16(15) . . ?
C62 C59 C55 112.37(15) . . ?
C64 C63 C57 112.31(16) . . ?
C64 C63 C66 108.34(18) . . ?
C57 C63 C66 109.15(16) . . ?
C64 C63 C65 108.36(17) . . ?
C57 C63 C65 110.01(16) . . ?
C66 C63 C65 108.59(17) . . ?
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
N1 C1 1.432(2) . ?
N1 C19 1.462(2) . ?
N1 C2 1.476(2) . ?
N2 C1 1.429(2) . ?
N2 C4 1.466(2) . ?
N2 C3 1.472(3) . ?
N3 C34 1.428(2) . ?
N3 C52 1.459(2) . ?
N3 C35 1.465(3) . ?
N4 C34 1.430(2) . ?
N4 C37 1.459(2) . ?
N4 C36 1.460(3) . ?
C1 C34 1.338(2) . ?
C2 C3 1.499(3) . ?
C4 C5 1.516(2) . ?
C5 C6 1.387(3) . ?
C5 C10 1.389(3) . ?
C6 C7 1.397(2) . ?
C7 C8 1.391(3) . ?
C7 C11 1.535(2) . ?
C8 C9 1.393(3) . ?
C9 C10 1.396(3) . ?
C9 C15 1.531(3) . ?
C11 C12 1.523(3) . ?
C11 C13 1.535(3) . ?
C11 C14 1.538(3) . ?
C15 C18 1.532(3) . ?
C15 C16 1.536(3) . ?
C15 C17 1.540(3) . ?
C19 C20 1.514(2) . ?
C20 C21 1.382(3) . ?
C20 C25 1.394(3) . ?
C21 C22 1.402(2) . ?
C22 C23 1.386(2) . ?
C22 C26 1.533(2) . ?
C23 C24 1.397(3) . ?
C24 C25 1.391(3) . ?
C24 C30 1.538(3) . ?
C26 C28 1.531(3) . ?
C26 C29 1.532(2) . ?
C26 C27 1.533(3) . ?
C30 C33 1.523(3) . ?
C30 C31 1.530(3) . ?
C30 C32 1.535(3) . ?
C35 C36 1.460(3) . ?
C37 C38 1.518(2) . ?
C38 C43 1.386(3) . ?
C38 C39 1.390(3) . ?
C39 C40 1.397(2) . ?
C40 C41 1.392(3) . ?
C40 C44 1.541(3) . ?
C41 C42 1.393(2) . ?
C42 C43 1.395(2) . ?
C42 C48 1.532(2) . ?
C44 C45 1.523(3) . ?
C44 C47 1.534(3) . ?
C44 C46 1.538(3) . ?
C48 C51 1.525(3) . ?
C48 C50 1.534(3) . ?
C48 C49 1.536(3) . ?
C52 C53 1.517(2) . ?
C53 C54 1.381(3) . ?
C53 C58 1.395(3) . ?
C54 C55 1.405(2) . ?
C55 C56 1.387(3) . ?
C55 C59 1.535(2) . ?
C56 C57 1.399(3) . ?
C57 C58 1.392(3) . ?
C57 C63 1.534(3) . ?
C59 C60 1.530(3) . ?
C59 C61 1.531(3) . ?
C59 C62 1.533(2) . ?
C63 C64 1.527(3) . ?
C63 C66 1.535(3) . ?
C63 C65 1.537(3) . ?
