#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:34:49 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/16/4131627.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_4131627
loop_
_publ_author_name
'Qu, Hang'
'Wang, Yu'
'Li, Zhihao'
'Wang, Xinchang'
'Fang, Hongxun'
'Tian, Zhongqun'
'Cao, Xiaoyu'
_publ_section_title
;
 Molecular Face-Rotating Cube with Emergent Chiral and Fluorescence
 Properties.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18142
_journal_page_last               18145
_journal_paper_doi               10.1021/jacs.7b07657
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration
;
The absolute configuration of 4P2M-2 in crystal was assigned by comparing the (ZINDO/S)-predicted circular dichroism(CD) spectrum 
of crystal structures to the experimental CD spectrum, instead of anomalous dispersion effects in diffraction measurements on 
the crystal and the derived Flack x parameter. The cage crystal contains only light atoms (N, O, C, H) and has large void regions, 
therefore it&#x00A1;&#x00AF;s extremely difficult to determine the absolute configuration by the Flack x parameter with such large uncertainty. 
However,the (ZINDO/S)-predicted CD spectrum by using crystal structures highly matched the experimental one
(see Supplementary Method).Therefore, this evidence can be used to determine the absolute configuration of 4P2M-2.
;
_chemical_formula_moiety         'C228 H216 N32'
_chemical_formula_sum            'C228 H216 N32'
_chemical_formula_weight         3404.32
_chemical_melting_point          ?
_chemical_name_common            4P2M-2
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-05-10
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   35.6733(20)
_cell_length_b                   35.6733(20)
_cell_length_c                   22.6222(16)
_cell_measurement_reflns_used    3014
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      57.8280
_cell_measurement_theta_min      3.7600
_cell_volume                     24932(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -104.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3288  -57.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -94.00  -10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3288  125.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   27.00  110.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       89.3368  -77.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega   97.00  150.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       89.3368  125.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  163.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       89.3368  125.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega  101.00  163.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       89.3368  125.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  113.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       89.3368   77.0000 -150.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0413808000
_diffrn_orient_matrix_UB_12      -0.0379542000
_diffrn_orient_matrix_UB_13      0.0264598000
_diffrn_orient_matrix_UB_21      -0.0056522000
_diffrn_orient_matrix_UB_22      0.0318618000
_diffrn_orient_matrix_UB_23      0.0399018000
_diffrn_orient_matrix_UB_31      -0.0272230000
_diffrn_orient_matrix_UB_32      0.0054442000
_diffrn_orient_matrix_UB_33      -0.0484640000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        61.168
_diffrn_reflns_theta_max         61.168
_diffrn_reflns_theta_min         3.465
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    0.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   'Not measured'
_exptl_transmission_factor_min   'Not measured'
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 1695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(3)
_refine_ls_extinction_coef       0.00022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         12788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0597
_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)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5972
_reflns_number_total             12788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            (4P2M)-2.cif
_cod_data_source_block           4P2M-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'Not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'Not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               4131627
_shelx_shelxl_version_number     2014-7
_chemical_oxdiff_formula         C228H216N32
_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   1.00000
_shelx_estimated_absorpt_t_min   0.33819
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B), C53(H53A,H53B),
 C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C46(H46), C50(H50), C52(H52), C55(H55)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'
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
N1 N -0.37210(19) -0.14850(17) -0.6437(3) 0.1014(16) Uani 1 1 d .
N2 N -0.3947(2) -0.2064(2) -0.7540(2) 0.0977(16) Uani 1 1 d .
N3 N -0.44636(19) -0.21519(19) -0.5593(2) 0.0982(15) Uani 1 1 d .
N4 N -0.1797(2) -0.3090(2) -0.7309(3) 0.130(2) Uani 1 1 d .
N5 N -0.69720(18) -0.45902(18) -0.4100(2) 0.1000(16) Uani 1 1 d .
N6 N -0.55126(16) -0.35911(15) -0.3545(3) 0.0969(15) Uani 1 1 d .
N7 N -0.6439(2) -0.41455(18) -0.2961(3) 0.1143(19) Uani 1 1 d .
N8 N -0.6197(2) -0.48202(19) -0.2713(3) 0.1105(18) Uani 1 1 d .
C1 C -0.37182(19) -0.36945(19) -0.8288(3) 0.0837(16) Uani 1 1 d .
C2 C -0.3935(2) -0.40056(19) -0.8723(3) 0.0883(17) Uani 1 1 d .
C3 C -0.3857(2) -0.3375(2) -0.8119(2) 0.0864(17) Uani 1 1 d .
C4 C -0.4281(2) -0.3507(2) -0.7966(3) 0.0881(16) Uani 1 1 d .
H4 H -0.4496 -0.3795 -0.7995 0.106 Uiso 1 1 calc R
C5 C -0.4374(2) -0.3198(2) -0.7771(3) 0.0890(17) Uani 1 1 d .
H5 H -0.4655 -0.3290 -0.7644 0.107 Uiso 1 1 calc R
C6 C -0.4090(2) -0.2773(2) -0.7751(2) 0.0839(16) Uani 1 1 d .
C7 C -0.3666(2) -0.2643(2) -0.7915(3) 0.0899(17) Uani 1 1 d .
H7 H -0.3457 -0.2352 -0.7886 0.108 Uiso 1 1 calc R
C8 C -0.3548(2) -0.29360(19) -0.8122(2) 0.0847(16) Uani 1 1 d .
H8 H -0.3270 -0.2841 -0.8260 0.102 Uiso 1 1 calc R
C9 C -0.33185(19) -0.36241(19) -0.7992(3) 0.0821(15) Uani 1 1 d .
C10 C -0.3304(2) -0.35959(19) -0.7395(3) 0.0863(16) Uani 1 1 d .
H10 H -0.3552 -0.3652 -0.7186 0.104 Uiso 1 1 calc R
C11 C -0.2928(2) -0.34854(19) -0.7092(3) 0.0894(17) Uani 1 1 d .
H11 H -0.2930 -0.3476 -0.6681 0.107 Uiso 1 1 calc R
C12 C -0.2552(2) -0.3390(2) -0.7371(3) 0.0942(18) Uani 1 1 d .
C13 C -0.2552(2) -0.3413(2) -0.8023(3) 0.100(2) Uani 1 1 d .
H13 H -0.2304 -0.3345 -0.8237 0.120 Uiso 1 1 calc R
C14 C -0.2943(2) -0.3541(2) -0.8295(3) 0.0928(17) Uani 1 1 d .
H14 H -0.2958 -0.3573 -0.8704 0.111 Uiso 1 1 calc R
C15 C -0.4608(2) -0.3781(2) -0.4909(3) 0.0925(18) Uani 1 1 d .
H15 H -0.4547 -0.3796 -0.5306 0.111 Uiso 1 1 calc R
C16 C -0.4349(2) -0.3824(2) -0.4468(3) 0.0892(17) Uani 1 1 d .
C17 C -0.4452(2) -0.3799(2) -0.3877(3) 0.0901(17) Uani 1 1 d .
H17 H -0.4284 -0.3813 -0.3573 0.108 Uiso 1 1 calc R
C18 C -0.4803(2) -0.3752(2) -0.3753(3) 0.0942(18) Uani 1 1 d .
H18 H -0.4885 -0.3759 -0.3361 0.113 Uiso 1 1 calc R
C19 C -0.5037(2) -0.36950(19) -0.4193(4) 0.0930(18) Uani 1 1 d .
C20 C -0.4932(2) -0.3722(2) -0.4770(3) 0.0851(16) Uani 1 1 d .
H20 H -0.5095 -0.3696 -0.5071 0.102 Uiso 1 1 calc R
C21 C -0.59922(19) -0.57262(18) -0.4244(2) 0.0807(15) Uani 1 1 d .
C22 C -0.6343(2) -0.5782(2) -0.3900(3) 0.0963(18) Uani 1 1 d .
H22 H -0.6605 -0.6040 -0.3923 0.116 Uiso 1 1 calc R
C23 C -0.63039(19) -0.5460(2) -0.3530(3) 0.0902(17) Uani 1 1 d .
H23 H -0.6541 -0.5507 -0.3303 0.108 Uiso 1 1 calc R
C24 C -0.5927(2) -0.5070(2) -0.3482(3) 0.0984(19) Uani 1 1 d .
C25 C -0.5579(2) -0.5001(2) -0.3816(3) 0.1001(19) Uani 1 1 d .
H25 H -0.5323 -0.4738 -0.3784 0.120 Uiso 1 1 calc R
C26 C -0.55986(18) -0.5319(2) -0.4208(3) 0.0907(17) Uani 1 1 d .
H26 H -0.5360 -0.5265 -0.4437 0.109 Uiso 1 1 calc R
C27 C -0.5783(3) -0.4122(3) -0.6388(4) 0.131(3) Uani 1 1 d .
C28 C -0.5380(2) -0.3689(2) -0.6237(3) 0.0894(17) Uani 1 1 d .
C29 C -0.5471(2) -0.3404(2) -0.5882(3) 0.0938(19) Uani 1 1 d .
H29 H -0.5753 -0.3495 -0.5767 0.113 Uiso 1 1 calc R
C30 C -0.5140(2) -0.30000(19) -0.5715(2) 0.0813(15) Uani 1 1 d .
H30 H -0.5201 -0.2819 -0.5490 0.098 Uiso 1 1 calc R
C31 C -0.4692(2) -0.2858(2) -0.5895(3) 0.0974(19) Uani 1 1 d .
C32 C -0.4601(2) -0.3138(2) -0.6204(3) 0.0940(17) Uani 1 1 d .
H32 H -0.4318 -0.3061 -0.6299 0.113 Uiso 1 1 calc R
C33 C -0.4956(2) -0.3549(2) -0.6374(3) 0.102(2) Uani 1 1 d .
H33 H -0.4895 -0.3733 -0.6591 0.123 Uiso 1 1 calc R
C34 C -0.6068(2) -0.4371(2) -0.5883(3) 0.0892(17) Uani 1 1 d .
C35 C -0.6482(2) -0.4402(2) -0.5809(3) 0.0981(19) Uani 1 1 d .
H35 H -0.6617 -0.4351 -0.6125 0.118 Uiso 1 1 calc R
C36 C -0.6673(2) -0.4509(2) -0.5267(3) 0.0984(19) Uani 1 1 d .
H36 H -0.6929 -0.4506 -0.5205 0.118 Uiso 1 1 calc R
C37 C -0.6499(2) -0.4620(2) -0.4818(3) 0.0851(16) Uani 1 1 d .
C38 C -0.6114(2) -0.4624(2) -0.4883(3) 0.0885(17) Uani 1 1 d .
H38 H -0.6008 -0.4720 -0.4577 0.106 Uiso 1 1 calc R
C39 C -0.5894(2) -0.4486(2) -0.5404(3) 0.0985(19) Uani 1 1 d .
H39 H -0.5626 -0.4468 -0.5444 0.118 Uiso 1 1 calc R
C40 C -0.2154(3) -0.3256(2) -0.7033(4) 0.120(2) Uani 1 1 d .
H40 H -0.2163 -0.3293 -0.6625 0.143 Uiso 1 1 calc R
C41 C -0.4222(2) -0.2455(2) -0.7554(2) 0.0856(16) Uani 1 1 d .
H41 H -0.4507 -0.2549 -0.7444 0.103 Uiso 1 1 calc R
C42 C -0.4107(2) -0.1770(2) -0.7382(3) 0.1002(19) Uani 1 1 d .
H42A H -0.4366 -0.1923 -0.7141 0.120 Uiso 1 1 calc R
H42B H -0.4185 -0.1673 -0.7739 0.120 Uiso 1 1 calc R
C43 C -0.3770(3) -0.1383(2) -0.7048(3) 0.112(2) Uani 1 1 d .
H43A H -0.3495 -0.1270 -0.7250 0.134 Uiso 1 1 calc R
H43B H -0.3849 -0.1160 -0.7049 0.134 Uiso 1 1 calc R
C44 C -0.2976(2) -0.1399(3) -0.6435(5) 0.157(4) Uani 1 1 d .
H44A H -0.3038 -0.1491 -0.6844 0.188 Uiso 1 1 calc R
H44B H -0.2672 -0.1184 -0.6400 0.188 Uiso 1 1 calc R
C45 C -0.3267(3) -0.1208(2) -0.6222(4) 0.143(3) Uani 1 1 d .
H45A H -0.3265 -0.1194 -0.5794 0.172 Uiso 1 1 calc R
H45B H -0.3151 -0.0916 -0.6374 0.172 Uiso 1 1 calc R
C46 C -0.4376(2) -0.2424(2) -0.5724(3) 0.0957(19) Uani 1 1 d .
H46 H -0.4086 -0.2350 -0.5715 0.115 Uiso 1 1 calc R
C47 C -0.4076(3) -0.1705(2) -0.5461(3) 0.128(3) Uani 1 1 d .
H47A H -0.3820 -0.1724 -0.5379 0.154 Uiso 1 1 calc R
H47B H -0.4135 -0.1574 -0.5123 0.154 Uiso 1 1 calc R
C48 C -0.4016(3) -0.1439(2) -0.6027(3) 0.111(2) Uani 1 1 d .
H48A H -0.4294 -0.1540 -0.6216 0.133 Uiso 1 1 calc R
H48B H -0.3898 -0.1137 -0.5925 0.133 Uiso 1 1 calc R
C49 C -0.5907(3) -0.3521(2) -0.3485(4) 0.129(3) Uani 1 1 d .
H49A H -0.5815 -0.3218 -0.3541 0.155 Uiso 1 1 calc R
H49B H -0.6121 -0.3687 -0.3785 0.155 Uiso 1 1 calc R
C50 C -0.5421(2) -0.3636(2) -0.4073(4) 0.0939(17) Uani 1 1 d .
H50 H -0.5589 -0.3632 -0.4385 0.113 Uiso 1 1 calc R
C51 C -0.6105(3) -0.3665(2) -0.2877(4) 0.135(3) Uani 1 1 d .
H51A H -0.6243 -0.3504 -0.2748 0.162 Uiso 1 1 calc R
H51B H -0.5887 -0.3628 -0.2589 0.162 Uiso 1 1 calc R
C52 C -0.5891(3) -0.4748(3) -0.3053(3) 0.108(2) Uani 1 1 d .
H52 H -0.5635 -0.4483 -0.3032 0.130 Uiso 1 1 calc R
C53 C -0.6127(3) -0.4462(3) -0.2296(4) 0.136(3) Uani 1 1 d .
H53A H -0.5847 -0.4209 -0.2373 0.164 Uiso 1 1 calc R
H53B H -0.6127 -0.4554 -0.1892 0.164 Uiso 1 1 calc R
C54 C -0.6481(3) -0.4347(3) -0.2371(3) 0.121(2) Uani 1 1 d .
H54A H -0.6763 -0.4606 -0.2338 0.145 Uiso 1 1 calc R
H54B H -0.6457 -0.4146 -0.2064 0.145 Uiso 1 1 calc R
C55 C -0.6706(2) -0.4697(2) -0.4201(3) 0.0947(18) Uani 1 1 d .
H55 H -0.6626 -0.4826 -0.3907 0.114 Uiso 1 1 calc R
C56 C -0.7103(2) -0.4651(2) -0.3477(3) 0.103(2) Uani 1 1 d .
H56A H -0.7040 -0.4858 -0.3292 0.123 Uiso 1 1 calc R
H56B H -0.7412 -0.4757 -0.3444 0.123 Uiso 1 1 calc R
C57 C -0.6836(3) -0.4192(3) -0.3169(3) 0.112(2) Uani 1 1 d .
H57A H -0.6780 -0.3964 -0.3449 0.135 Uiso 1 1 calc R
H57B H -0.7000 -0.4171 -0.2841 0.135 Uiso 1 1 calc R
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
C43 N1 C45 111.6(6) . .
C43 N1 C48 112.7(6) . .
C48 N1 C45 108.7(6) . .
C41 N2 C42 115.9(6) . .
C46 N3 C47 115.3(7) . .
C40 N4 C44 113.3(8) . 9_553
C55 N5 C56 112.3(6) . .
C50 N6 C49 114.4(6) . .
C54 N7 C51 105.2(7) . .
C57 N7 C51 110.1(7) . .
C57 N7 C54 112.6(6) . .
C52 N8 C53 116.8(7) . .
C2 C1 C3 121.5(5) . .
C2 C1 C9 124.0(5) . .
C9 C1 C3 114.3(5) . .
C1 C2 C16 122.3(5) . 9_553
C1 C2 C21 122.2(5) . 10_443
C21 C2 C16 115.5(5) 10_443 9_553
C4 C3 C1 121.6(6) . .
C4 C3 C8 119.8(6) . .
C8 C3 C1 118.6(6) . .
C5 C4 C3 118.0(6) . .
C6 C5 C4 124.7(6) . .
C5 C6 C7 116.8(6) . .
C5 C6 C41 121.4(6) . .
C7 C6 C41 121.8(6) . .
C8 C7 C6 121.7(6) . .
C7 C8 C3 118.6(6) . .
C10 C9 C1 117.5(5) . .
C10 C9 C14 118.6(6) . .
C14 C9 C1 123.6(6) . .
C9 C10 C11 120.8(6) . .
C12 C11 C10 122.6(6) . .
C11 C12 C13 118.3(6) . .
C11 C12 C40 120.8(7) . .
C40 C12 C13 120.9(7) . .
C14 C13 C12 116.0(6) . .
C13 C14 C9 123.7(6) . .
C20 C15 C16 121.4(6) . .
C15 C16 C2 122.7(6) . 9_553
C17 C16 C2 119.7(6) . 9_553
C17 C16 C15 117.4(6) . .
C18 C17 C16 119.1(6) . .
C17 C18 C19 121.9(6) . .
C18 C19 C50 123.4(7) . .
C20 C19 C18 117.9(6) . .
C20 C19 C50 118.5(6) . .
C15 C20 C19 122.1(6) . .
C22 C21 C2 124.2(5) . 10_443
C22 C21 C26 117.8(6) . .
C26 C21 C2 117.9(6) . 10_443
C23 C22 C21 120.8(6) . .
C24 C23 C22 122.3(6) . .
C23 C24 C52 120.5(7) . .
C25 C24 C23 118.7(6) . .
C25 C24 C52 120.7(7) . .
C24 C25 C26 121.7(6) . .
C25 C26 C21 118.7(6) . .
C27 C27 C28 118.0(11) 10_443 .
C27 C27 C34 125.0(12) 10_443 .
C34 C27 C28 116.5(7) . .
C29 C28 C27 113.7(6) . .
C33 C28 C27 128.7(7) . .
C33 C28 C29 117.6(6) . .
C30 C29 C28 120.5(6) . .
C29 C30 C31 119.8(6) . .
C32 C31 C30 119.7(6) . .
C32 C31 C46 124.9(7) . .
C46 C31 C30 115.4(7) . .
C31 C32 C33 118.1(6) . .
C28 C33 C32 124.2(7) . .
C35 C34 C27 120.2(6) . .
C39 C34 C27 119.7(6) . .
C39 C34 C35 118.4(6) . .
C36 C35 C34 118.5(6) . .
C37 C36 C35 121.5(6) . .
C36 C37 C38 121.7(6) . .
C36 C37 C55 119.2(6) . .
C38 C37 C55 118.8(6) . .
C39 C38 C37 118.7(6) . .
C38 C39 C34 120.8(6) . .
N4 C40 C12 118.6(8) . .
N2 C41 C6 119.1(6) . .
N2 C42 C43 111.0(6) . .
N1 C43 C42 112.9(5) . .
N4 C44 C45 106.5(7) 9_553 .
N1 C45 C44 110.2(7) . .
N3 C46 C31 123.8(7) . .
N3 C47 C48 104.7(6) . .
N1 C48 C47 110.1(6) . .
C51 C49 N6 109.2(7) . .
N6 C50 C19 119.7(7) . .
C49 C51 N7 103.6(7) . .
N8 C52 C24 121.3(7) . .
N8 C53 C54 110.4(7) . .
N7 C54 C53 109.5(7) . .
N5 C55 C37 119.8(6) . .
N5 C56 C57 106.7(5) . .
N7 C57 C56 108.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C43 1.463(9) .
N1 C45 1.494(10) .
N1 C48 1.471(9) .
N2 C41 1.241(8) .
N2 C42 1.471(8) .
N3 C46 1.196(8) .
N3 C47 1.529(9) .
N4 C40 1.267(10) .
N4 C44 1.570(10) 9_553
N5 C55 1.209(8) .
N5 C56 1.466(8) .
N6 C49 1.555(8) .
N6 C50 1.271(8) .
N7 C51 1.533(9) .
N7 C54 1.486(10) .
N7 C57 1.423(9) .
N8 C52 1.253(9) .
N8 C53 1.504(9) .
C1 C2 1.393(8) .
C1 C3 1.501(8) .
C1 C9 1.479(8) .
C2 C16 1.500(8) 9_553
C2 C21 1.462(8) 10_443
C3 C4 1.387(8) .
C3 C8 1.392(8) .
C4 C5 1.373(9) .
C5 C6 1.337(8) .
C6 C7 1.391(9) .
C6 C41 1.498(8) .
C7 C8 1.389(8) .
C9 C10 1.353(8) .
C9 C14 1.399(8) .
C10 C11 1.379(8) .
C11 C12 1.363(9) .
C12 C13 1.477(9) .
C12 C40 1.466(9) .
C13 C14 1.375(8) .
C15 C16 1.418(8) .
C15 C20 1.315(8) .
C16 C2 1.500(8) 9_553
C16 C17 1.401(8) .
C17 C18 1.371(9) .
C18 C19 1.379(9) .
C19 C20 1.374(9) .
C19 C50 1.509(9) .
C21 C2 1.461(8) 10_443
C21 C22 1.399(9) .
C21 C26 1.430(8) .
C22 C23 1.373(9) .
C23 C24 1.372(9) .
C24 C25 1.367(9) .
C24 C52 1.460(10) .
C25 C26 1.416(9) .
C27 C27 1.304(17) 10_443
C27 C28 1.534(12) .
C27 C34 1.492(11) .
C28 C29 1.451(9) .
C28 C33 1.370(9) .
C29 C30 1.383(8) .
C30 C31 1.472(9) .
C31 C32 1.383(9) .
C31 C46 1.440(9) .
C32 C33 1.430(10) .
C34 C35 1.434(9) .
C34 C39 1.408(9) .
C35 C36 1.361(9) .
C36 C37 1.348(9) .
C37 C38 1.390(8) .
C37 C55 1.538(9) .
C38 C39 1.365(8) .
C42 C43 1.503(9) .
C44 N4 1.570(10) 9_553
C44 C45 1.575(12) .
C47 C48 1.543(10) .
C49 C51 1.514(11) .
C53 C54 1.524(11) .
C56 C57 1.586(10) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168335121
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
1 -0.904 -0.684 -0.775 12389.2 0.0
2 0.000 0.500 0.667 269.6 159.2
3 0.500 0.500 0.333 269.6 159.2
4 0.500 0.000 0.000 269.6 159.2
