#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:52:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/59/7155998.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_7155998
loop_
_publ_author_name
'Wang, Xinchang'
'Peng, Pixian'
'Xuan, Wei'
'Wang, Yu'
'Zhuang, Yongbin'
'Tian, Zhongqun'
'Cao, Xiaoyu'
_publ_section_title
;
 Narcissistic chiral self-sorting of molecular face-rotating polyhedra.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1039/c7ob02727c
_journal_volume                  16
_journal_year                    2017
_chemical_formula_moiety         'C252 H324 N12'
_chemical_formula_sum            'C252 H324 N12'
_chemical_formula_weight         3521.21
_chemical_melting_point          ?
_chemical_name_common            FRP-7
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-10-05 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   27.8827(6)
_cell_length_b                   27.8827(6)
_cell_length_c                   25.2681(5)
_cell_measurement_reflns_used    16658
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.5430
_cell_measurement_theta_min      4.6980
_cell_volume                     17012.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  35.00   1.00   10.00    --  -40.84  37.00-180.00   95
  2  ω    -70.00  33.00   1.00   10.00    --  -40.84  57.00 -60.00  103
  3  ω   -113.00 -14.00   1.00   10.00    --  -40.84 -43.00   9.00   99
  4  ω    102.00 177.00   1.00   32.50    --  108.22 125.00-120.00   75
  5  ω     33.00 122.00   1.00   32.50    --  108.22-125.00 120.00   89
  6  ω     98.00 174.00   1.00   32.50    --  108.22  45.00 -60.00   76
  7  ω    137.00 178.00   1.00   32.50    --  108.22  61.00 -30.00   41
  8  ω     78.00 116.00   1.00   32.50    --  108.22  61.00 -30.00   38
  9  ω     32.00 109.00   1.00   32.50    --  108.22 -94.00-180.00   77
 10  ω     51.00 170.00   1.00   32.50    --  108.22 -15.00 -90.00  119
 11  ω     34.00 123.00   1.00   32.50    --  108.22 -45.00-180.00   89
 12  ω     54.00 142.00   1.00   32.50    --  108.22 -77.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0600125000
_diffrn_orient_matrix_UB_12      -0.0486386000
_diffrn_orient_matrix_UB_13      0.0028631000
_diffrn_orient_matrix_UB_21      -0.0167314000
_diffrn_orient_matrix_UB_22      0.0361392000
_diffrn_orient_matrix_UB_23      0.0323979000
_diffrn_orient_matrix_UB_31      -0.0137938000
_diffrn_orient_matrix_UB_32      0.0200385000
_diffrn_orient_matrix_UB_33      -0.0515491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99624
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.756
_diffrn_reflns_theta_min         3.498
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    0.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         22555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0971
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12865
_reflns_number_total             22555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ob02727c2.cif
_cod_data_source_block           racemic-CHDA-FRP
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7155997--7155998.cif.
;
_cod_original_cell_volume        17012.7(8)
_cod_database_code               7155998
_shelxl_version_number           2013-2
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Ternary CH refined with riding coordinates:
 C21(H21), C28(H28), C39(H39), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C41(H41A,H41B), C43(H43A,
 H43B), C45(H45A,H45B), C46(H46A,H46B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C60(H60A,H60B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,
 H66B), C67(H67A,H67B), C68(H68A,H68B), C70(H70A,H70B), C71(H71A,H71B),
 C72(H72A,H72B), C75(H75A,H75B), C76(H76A,H76B), C78(H78A,H78B), C80(H80A,H80B),
  C85(H85A,H85B), C89(H89A,H89B), C94(H94A,H94B), C98(H98A,H98B)
2.c Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C83(H83A,H83B,H83C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C0AA(H0AA,H0AB,H0AC), C1(H1A,
 H1B,H1C)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C18(H18), C20(H20), C22(H22),
 C33(H33), C36(H36), C44(H44), C47(H47), C56(H56), C57(H57), C59(H59), C69(H69)
;
_olex2_date_sample_data_collection 2017-07-10
_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 1.451
_oxdiff_exptl_absorpt_empirical_full_min 0.771
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
N1 N 0.78115(8) 0.10435(8) 0.95363(8) 0.0791(5) Uani 1 1 d .
N2 N 0.98104(8) 0.65138(7) 0.93447(8) 0.0769(5) Uani 1 1 d .
C3 C 0.94467(10) 0.54232(9) 0.89048(9) 0.0783(6) Uani 1 1 d .
H3 H 0.9399 0.5428 0.9269 0.094 Uiso 1 1 calc R
C4 C 0.80925(9) 0.19973(9) 0.94084(8) 0.0751(5) Uani 1 1 d .
C5 C 0.82094(10) 0.24878(9) 0.96446(9) 0.0806(6) Uani 1 1 d .
H5 H 0.8120 0.2488 0.9999 0.097 Uiso 1 1 calc R
C6 C 0.78357(9) 0.14731(9) 0.97108(9) 0.0727(5) Uani 1 1 d .
H6 H 0.7687 0.1464 1.0043 0.087 Uiso 1 1 calc R
C7 C 0.82202(11) 0.19976(10) 0.88716(9) 0.0847(6) Uani 1 1 d .
H7 H 0.8146 0.1670 0.8705 0.102 Uiso 1 1 calc R
C8 C 0.96454(11) 0.59117(9) 0.86087(9) 0.0850(6) Uani 1 1 d .
C9 C 0.95318(12) 0.38732(10) 0.66837(10) 0.0876(7) Uani 1 1 d .
C10 C 0.93228(10) 0.49350(9) 0.86540(9) 0.0800(6) Uani 1 1 d .
C11 C 0.84566(12) 0.24885(10) 0.85944(10) 0.0876(7) Uani 1 1 d .
C12 C 0.84578(11) 0.29835(10) 0.93673(9) 0.0858(6) Uani 1 1 d .
H12 H 0.8542 0.3312 0.9539 0.103 Uiso 1 1 calc R
C13 C 0.90800(11) 0.43675(9) 0.89156(9) 0.0813(6) Uani 1 1 d .
N14 N 0.96457(11) 0.38625(11) 0.41981(9) 0.1042(7) Uani 1 1 d .
C15 C 0.85800(11) 0.29899(9) 0.88355(9) 0.0804(6) Uani 1 1 d .
N16 N 1.01795(11) 0.37948(10) 0.51534(9) 0.1000(7) Uani 1 1 d .
C17 C 0.94058(11) 0.49111(9) 0.81171(9) 0.0833(6) Uani 1 1 d .
C18 C 0.97797(11) 0.64406(9) 0.88575(11) 0.0848(6) Uani 1 1 d .
H18 H 0.9845 0.6736 0.8640 0.102 Uiso 1 1 calc R
C19 C 0.88295(11) 0.34328(9) 0.84219(9) 0.0804(6) Uani 1 1 d .
C20 C 0.97319(12) 0.38820(11) 0.61837(10) 0.0925(7) Uani 1 1 d .
H20 H 0.9936 0.4217 0.6006 0.111 Uiso 1 1 calc R
C21 C 0.75452(10) 0.05446(9) 0.98662(10) 0.0826(6) Uani 1 1 d .
H21 H 0.7359 0.0605 1.0166 0.099 Uiso 1 1 calc R
C22 C 0.95745(15) 0.53901(11) 0.78147(11) 0.1084(10) Uani 1 1 d .
H22 H 0.9608 0.5380 0.7449 0.130 Uiso 1 1 calc R
C23 C 0.92419(11) 0.43271(9) 0.79780(9) 0.0817(6) Uani 1 1 d .
C24 C 0.90236(10) 0.40004(9) 0.84406(9) 0.0787(6) Uani 1 1 d .
C25 C 0.90985(13) 0.35090(10) 0.74963(10) 0.0910(7) Uani 1 1 d .
C26 C 0.92927(11) 0.40874(9) 0.75139(9) 0.0848(6) Uani 1 1 d .
C27 C 0.95584(12) 0.43585(10) 0.69827(9) 0.0900(7) Uani 1 1 d .
C28 C 0.99347(9) 0.70597(9) 0.95347(10) 0.0795(6) Uani 1 1 d .
H28 H 0.9986 0.7299 0.9230 0.095 Uiso 1 1 calc R
C29 C 0.86220(15) 0.25589(10) 0.80185(10) 0.1020(9) Uani 1 1 d .
C30 C 0.92326(15) 0.33760(11) 0.69679(10) 0.1023(9) Uani 1 1 d .
C31 C 0.85225(13) 0.42333(10) 0.91660(11) 0.0971(8) Uani 1 1 d .
H31A H 0.8388 0.3899 0.9376 0.117 Uiso 1 1 calc R
H31B H 0.8586 0.4532 0.9405 0.117 Uiso 1 1 calc R
C32 C 0.94898(13) 0.43683(10) 0.93256(9) 0.0942(8) Uani 1 1 d .
H32A H 0.9575 0.4662 0.9578 0.113 Uiso 1 1 calc R
H32B H 0.9305 0.4021 0.9517 0.113 Uiso 1 1 calc R
C33 C 0.98423(15) 0.33760(13) 0.54135(11) 0.1051(9) Uani 1 1 d .
H33 H 0.9718 0.3031 0.5260 0.126 Uiso 1 1 calc R
C34 C 0.88668(13) 0.31820(10) 0.79453(10) 0.0920(7) Uani 1 1 d .
C35 C 1.00324(14) 0.44442(13) 0.91118(11) 0.1015(8) Uani 1 1 d .
H35A H 0.9952 0.4138 0.8877 0.122 Uiso 1 1 calc R
H35B H 1.0210 0.4781 0.8903 0.122 Uiso 1 1 calc R
C36 C 0.96905(15) 0.58769(10) 0.80626(11) 0.1088(10) Uani 1 1 d .
H36 H 0.9803 0.6193 0.7858 0.131 Uiso 1 1 calc R
C37 C 0.96288(15) 0.33908(13) 0.59448(11) 0.1077(9) Uani 1 1 d .
C38 C 0.89540(14) 0.41213(15) 0.42691(12) 0.1097(9) Uani 1 1 d .
C39 C 1.02366(12) 0.40238(13) 0.42085(11) 0.0992(8) Uani 1 1 d .
H39 H 1.0462 0.4420 0.4288 0.119 Uiso 1 1 calc R
C40 C 0.79697(14) 0.34842(14) 0.42478(11) 0.1056(8) Uani 1 1 d .
C41 C 1.01627(14) 0.48387(12) 0.70354(11) 0.1049(9) Uani 1 1 d .
H41A H 1.0331 0.4925 0.6687 0.126 Uiso 1 1 calc R
H41B H 1.0158 0.5164 0.7164 0.126 Uiso 1 1 calc R
C42 C 0.70060(14) 0.30914(15) 0.42621(12) 0.1064(9) Uani 1 1 d .
C43 C 0.95773(12) 0.75707(12) 1.00726(13) 0.1031(9) Uani 1 1 d .
H43A H 0.9614 0.7808 0.9776 0.124 Uiso 1 1 calc R
H43B H 0.9272 0.7527 1.0291 0.124 Uiso 1 1 calc R
C44 C 0.85122(14) 0.35787(14) 0.42484(12) 0.1081(9) Uani 1 1 d .
H44 H 0.8577 0.3283 0.4235 0.130 Uiso 1 1 calc R
C45 C 1.04311(19) 0.44763(14) 0.95269(14) 0.1231(12) Uani 1 1 d .
H45A H 1.0525 0.4795 0.9749 0.148 Uiso 1 1 calc R
H45B H 1.0243 0.4150 0.9749 0.148 Uiso 1 1 calc R
C46 C 0.91960(15) 0.45401(11) 0.66693(11) 0.1030(9) Uani 1 1 d .
H46A H 0.9200 0.4846 0.6855 0.124 Uiso 1 1 calc R
H46B H 0.9364 0.4676 0.6325 0.124 Uiso 1 1 calc R
C47 C 0.95269(14) 0.42348(14) 0.42786(12) 0.1054(9) Uani 1 1 d .
H47 H 0.9811 0.4594 0.4346 0.127 Uiso 1 1 calc R
C48 C 1.03335(13) 0.36877(13) 0.46305(11) 0.0989(8) Uani 1 1 d .
H48 H 1.0100 0.3293 0.4549 0.119 Uiso 1 1 calc R
C49 C 0.72493(14) 0.36745(14) 0.42658(12) 0.1071(9) Uani 1 1 d .
C50 C 0.78593(13) 0.39303(14) 0.42663(13) 0.1079(9) Uani 1 1 d .
C51 C 1.04638(11) 0.73228(12) 0.98685(14) 0.1012(8) Uani 1 1 d .
H51A H 1.0771 0.7360 0.9657 0.121 Uiso 1 1 calc R
H51B H 1.0418 0.7086 1.0168 0.121 Uiso 1 1 calc R
C52 C 0.8090(2) 0.22228(12) 0.76878(11) 0.1301(14) Uani 1 1 d .
H52A H 0.7908 0.1840 0.7804 0.156 Uiso 1 1 calc R
H52B H 0.8195 0.2231 0.7320 0.156 Uiso 1 1 calc R
C53 C 1.05920(13) 0.78953(13) 1.00669(16) 0.1203(11) Uani 1 1 d .
H53A H 1.0926 0.8058 1.0280 0.144 Uiso 1 1 calc R
H53B H 1.0653 0.8137 0.9768 0.144 Uiso 1 1 calc R
C54 C 0.74277(16) 0.28390(14) 0.52597(13) 0.1139(9) Uani 1 1 d .
H54A H 0.7061 0.2796 0.5287 0.137 Uiso 1 1 calc R
H54B H 0.7693 0.3233 0.5260 0.137 Uiso 1 1 calc R
C55 C 0.74694(14) 0.26013(13) 0.47409(15) 0.1146(10) Uani 1 1 d .
H55A H 0.7167 0.2222 0.4717 0.138 Uiso 1 1 calc R
H55B H 0.7813 0.2592 0.4735 0.138 Uiso 1 1 calc R
C56 C 0.88390(16) 0.45639(16) 0.42928(16) 0.1274(12) Uani 1 1 d .
H56 H 0.9131 0.4926 0.4316 0.153 Uiso 1 1 calc R
C57 C 0.9330(2) 0.29055(13) 0.62159(13) 0.1415(16) Uani 1 1 d .
H57 H 0.9256 0.2575 0.6055 0.170 Uiso 1 1 calc R
C58 C 0.74524(14) 0.29263(14) 0.42445(13) 0.1087(9) Uani 1 1 d .
C59 C 0.83039(15) 0.44671(15) 0.42814(16) 0.1266(12) Uani 1 1 d .
H59 H 0.8240 0.4764 0.4284 0.152 Uiso 1 1 calc R
C60 C 1.03936(15) 0.39048(16) 0.36632(12) 0.1190(10) Uani 1 1 d .
H60A H 1.0151 0.3518 0.3574 0.143 Uiso 1 1 calc R
H60B H 1.0344 0.4128 0.3399 0.143 Uiso 1 1 calc R
C61 C 0.86073(17) 0.40967(16) 0.65891(14) 0.1210(10) Uani 1 1 d .
H61A H 0.8430 0.3990 0.6933 0.145 Uiso 1 1 calc R
H61B H 0.8605 0.3775 0.6440 0.145 Uiso 1 1 calc R
C62 C 0.9033(2) 0.23634(16) 0.79316(16) 0.1345(14) Uani 1 1 d .
H62A H 0.9098 0.2364 0.7555 0.161 Uiso 1 1 calc R
H62B H 0.8869 0.1984 0.8055 0.161 Uiso 1 1 calc R
C63 C 1.01104(14) 0.78396(15) 1.03966(16) 0.1250(12) Uani 1 1 d .
H63A H 1.0189 0.8203 1.0515 0.150 Uiso 1 1 calc R
H63B H 1.0064 0.7616 1.0707 0.150 Uiso 1 1 calc R
C64 C 0.76605(19) 0.24378(16) 0.77232(14) 0.1380(14) Uani 1 1 d .
H64A H 0.7623 0.2502 0.8094 0.166 Uiso 1 1 calc R
H64B H 0.7828 0.2796 0.7549 0.166 Uiso 1 1 calc R
C65 C 0.80779(15) 0.41518(16) 0.87807(15) 0.1217(11) Uani 1 1 d .
H65A H 0.7976 0.3822 0.8574 0.146 Uiso 1 1 calc R
H65B H 0.8227 0.4464 0.8539 0.146 Uiso 1 1 calc R
C66 C 1.09890(16) 0.40323(19) 0.36561(15) 0.1357(14) Uani 1 1 d .
H66A H 1.1073 0.3939 0.3312 0.163 Uiso 1 1 calc R
H66B H 1.1234 0.4426 0.3714 0.163 Uiso 1 1 calc R
C67 C 1.09331(14) 0.38291(19) 0.46341(15) 0.1248(11) Uani 1 1 d .
H67A H 1.0986 0.3606 0.4897 0.150 Uiso 1 1 calc R
H67B H 1.1170 0.4216 0.4725 0.150 Uiso 1 1 calc R
C68 C 1.05166(16) 0.47207(18) 0.73980(17) 0.1340(12) Uani 1 1 d .
H68A H 1.0503 0.4382 0.7285 0.161 Uiso 1 1 calc R
H68B H 1.0366 0.4662 0.7753 0.161 Uiso 1 1 calc R
C69 C 0.9134(2) 0.28913(13) 0.67282(13) 0.1448(17) Uani 1 1 d .
H69 H 0.8937 0.2556 0.6906 0.174 Uiso 1 1 calc R
C70 C 0.75574(17) 0.40952(18) 0.9040(2) 0.1502(16) Uani 1 1 d .
H70A H 0.7267 0.3973 0.8776 0.180 Uiso 1 1 calc R
H70B H 0.7433 0.3812 0.9312 0.180 Uiso 1 1 calc R
C71 C 0.8257(2) 0.4246(2) 0.62322(17) 0.1497(16) Uani 1 1 d .
H71A H 0.8249 0.4564 0.6379 0.180 Uiso 1 1 calc R
H71B H 0.7880 0.3939 0.6222 0.180 Uiso 1 1 calc R
C72 C 0.74293(19) 0.2638(2) 0.37159(19) 0.162(2) Uani 1 1 d .
H72A H 0.7080 0.2292 0.3696 0.195 Uiso 1 1 calc R
H72B H 0.7724 0.2549 0.3712 0.195 Uiso 1 1 calc R
C74 C 1.0944(2) 0.4518(2) 0.9338(2) 0.1639(18) Uani 1 1 d .
H74A H 1.0860 0.4200 0.9126 0.246 Uiso 1 1 calc R
H74B H 1.1166 0.4534 0.9635 0.246 Uiso 1 1 calc R
H74C H 1.1143 0.4848 0.9129 0.246 Uiso 1 1 calc R
C75 C 1.1122(2) 0.5190(3) 0.7408(2) 0.1710(19) Uani 1 1 d .
H75A H 1.1289 0.5209 0.7066 0.205 Uiso 1 1 calc R
H75B H 1.1132 0.5538 0.7466 0.205 Uiso 1 1 calc R
C76 C 0.9594(3) 0.2715(3) 0.8212(3) 0.193(3) Uani 1 1 d .
H76A H 0.9722 0.3100 0.8125 0.231 Uiso 1 1 calc R
H76B H 0.9523 0.2676 0.8590 0.231 Uiso 1 1 calc R
C78 C 1.10888(17) 0.3713(2) 0.40745(17) 0.1383(14) Uani 1 1 d .
H78A H 1.1476 0.3815 0.4071 0.166 Uiso 1 1 calc R
H78B H 1.0870 0.3320 0.3998 0.166 Uiso 1 1 calc R
C80 C 0.7489(3) 0.3012(3) 0.3189(2) 0.200(3) Uani 1 1 d .
H80A H 0.7230 0.3146 0.3226 0.240 Uiso 1 1 calc R
H80B H 0.7859 0.3333 0.3191 0.240 Uiso 1 1 calc R
C83 C 0.8495(2) 0.4385(2) 0.56574(19) 0.1632(18) Uani 1 1 d .
H83A H 0.8863 0.4699 0.5666 0.245 Uiso 1 1 calc R
H83B H 0.8263 0.4467 0.5441 0.245 Uiso 1 1 calc R
H83C H 0.8506 0.4072 0.5513 0.245 Uiso 1 1 calc R
C85 C 0.75294(19) 0.2579(2) 0.5746(2) 0.1609(18) Uani 1 1 d .
H85A H 0.7464 0.2741 0.6058 0.193 Uiso 1 1 calc R
H85B H 0.7258 0.2187 0.5747 0.193 Uiso 1 1 calc R
C86 C 0.7637(3) 0.4600(2) 0.9276(3) 0.187(2) Uani 1 1 d .
H86A H 0.7917 0.4719 0.9544 0.281 Uiso 1 1 calc R
H86B H 0.7296 0.4536 0.9431 0.281 Uiso 1 1 calc R
H86C H 0.7752 0.4881 0.9008 0.281 Uiso 1 1 calc R
C87 C 0.8072(3) 0.2638(3) 0.5791(3) 0.201(2) Uani 1 1 d .
H87A H 0.8138 0.2467 0.5492 0.301 Uiso 1 1 calc R
H87B H 0.8092 0.2463 0.6111 0.301 Uiso 1 1 calc R
H87C H 0.8347 0.3024 0.5801 0.301 Uiso 1 1 calc R
C89 C 0.7068(3) 0.2086(2) 0.7496(2) 0.186(2) Uani 1 1 d .
H89A H 0.7094 0.1978 0.7137 0.223 Uiso 1 1 calc R
H89B H 0.6869 0.1751 0.7704 0.223 Uiso 1 1 calc R
C90 C 1.1458(3) 0.5119(4) 0.7825(4) 0.275(5) Uani 1 1 d .
H90A H 1.1301 0.5108 0.8166 0.412 Uiso 1 1 calc R
H90B H 1.1831 0.5425 0.7812 0.412 Uiso 1 1 calc R
H90C H 1.1459 0.4780 0.7765 0.412 Uiso 1 1 calc R
C94 C 1.0060(4) 0.2614(5) 0.8111(4) 0.271(5) Uani 1 1 d .
H94A H 0.9987 0.2280 0.8297 0.325 Uiso 1 1 calc R
H94B H 1.0069 0.2546 0.7736 0.325 Uiso 1 1 calc R
C95 C 0.6743(4) 0.2384(3) 0.7491(3) 0.239(4) Uani 1 1 d .
H95A H 0.6701 0.2479 0.7847 0.359 Uiso 1 1 calc R
H95B H 0.6384 0.2147 0.7340 0.359 Uiso 1 1 calc R
H95C H 0.6935 0.2715 0.7283 0.359 Uiso 1 1 calc R
C98 C 0.7404(4) 0.2764(4) 0.2705(3) 0.254(4) Uani 1 1 d .
H98A H 0.7029 0.2454 0.2684 0.305 Uiso 1 1 calc R
H98B H 0.7656 0.2623 0.2658 0.305 Uiso 1 1 calc R
C0AA C 0.7495(5) 0.3168(5) 0.2276(4) 0.275(5) Uani 1 1 d .
H0AA H 0.7242 0.3304 0.2320 0.413 Uiso 1 1 calc R
H0AB H 0.7433 0.2988 0.1939 0.413 Uiso 1 1 calc R
H0AC H 0.7869 0.3471 0.2294 0.413 Uiso 1 1 calc R
C1 C 1.0580(4) 0.3041(6) 0.8262(7) 0.417(10) Uani 1 1 d .
H1A H 1.0653 0.3378 0.8091 0.625 Uiso 1 1 calc R
H1B H 1.0857 0.2950 0.8161 0.625 Uiso 1 1 calc R
H1C H 1.0589 0.3088 0.8639 0.625 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
C6 N1 C21 118.0(2) . .
C18 N2 C28 117.2(2) . .
C10 C3 C8 119.7(2) . .
C5 C4 C6 121.1(2) . .
C5 C4 C7 119.07(19) . .
C7 C4 C6 119.8(2) . .
C4 C5 C12 121.6(2) . .
N1 C6 C4 122.3(2) . .
C11 C7 C4 119.2(2) . .
C3 C8 C18 121.7(2) . .
C36 C8 C3 117.8(2) . .
C36 C8 C18 120.5(2) . .
C20 C9 C27 127.0(2) . .
C20 C9 C30 121.5(2) . .
C30 C9 C27 111.4(2) . .
C3 C10 C13 125.9(2) . .
C3 C10 C17 122.2(2) . .
C17 C10 C13 111.9(2) . .
C7 C11 C15 121.8(2) . .
C7 C11 C29 125.7(2) . .
C15 C11 C29 112.51(19) . .
C15 C12 C5 120.0(2) . .
C10 C13 C24 101.37(17) . .
C10 C13 C31 107.5(2) . .
C10 C13 C32 110.2(2) . .
C24 C13 C31 113.9(2) . .
C24 C13 C32 110.8(2) . .
C31 C13 C32 112.4(2) . .
C47 N14 C39 117.5(3) . .
C11 C15 C19 107.48(19) . .
C12 C15 C11 118.2(2) . .
C12 C15 C19 134.3(2) . .
C33 N16 C48 116.2(3) . .
C10 C17 C22 118.3(2) . .
C10 C17 C23 108.37(19) . .
C22 C17 C23 133.2(2) . .
N2 C18 C8 123.4(2) . .
C24 C19 C15 132.0(2) . .
C24 C19 C34 120.30(19) . .
C34 C19 C15 107.68(19) . .
C9 C20 C37 119.9(2) . .
N1 C21 C28 108.90(19) . 3_665
N1 C21 C43 108.7(2) . 3_665
C28 C21 C43 110.3(2) 3_665 3_665
C36 C22 C17 119.5(2) . .
C24 C23 C17 107.75(19) . .
C26 C23 C17 132.2(2) . .
C26 C23 C24 120.0(2) . .
C19 C24 C13 129.51(19) . .
C19 C24 C23 120.0(2) . .
C23 C24 C13 110.39(18) . .
C26 C25 C30 108.13(19) . .
C34 C25 C26 120.3(2) . .
C34 C25 C30 131.4(2) . .
C23 C26 C25 119.9(2) . .
C23 C26 C27 129.8(2) . .
C25 C26 C27 110.3(2) . .
C9 C27 C26 101.50(18) . .
C9 C27 C41 111.1(2) . .
C9 C27 C46 106.7(2) . .
C26 C27 C41 113.5(2) . .
C26 C27 C46 111.9(2) . .
C41 C27 C46 111.5(2) . .
N2 C28 C21 109.34(18) . 2_655
N2 C28 C51 110.5(2) . .
C21 C28 C51 109.5(2) 2_655 .
C11 C29 C34 101.45(19) . .
C11 C29 C52 107.7(3) . .
C11 C29 C62 109.3(3) . .
C34 C29 C52 111.9(3) . .
C62 C29 C34 113.9(3) . .
C62 C29 C52 111.9(3) . .
C9 C30 C25 108.2(2) . .
C69 C30 C9 118.2(2) . .
C69 C30 C25 133.6(2) . .
C65 C31 C13 115.3(2) . .
C35 C32 C13 116.6(2) . .
N16 C33 C37 125.0(3) . .
C19 C34 C29 110.83(19) . .
C25 C34 C19 119.4(2) . .
C25 C34 C29 129.7(2) . .
C45 C35 C32 114.6(3) . .
C22 C36 C8 122.3(2) . .
C20 C37 C33 122.3(3) . .
C57 C37 C20 118.8(2) . .
C57 C37 C33 118.8(3) . .
C44 C38 C47 120.7(3) . .
C44 C38 C56 118.8(3) . .
C56 C38 C47 120.4(3) . .
N14 C39 C48 109.8(2) . .
N14 C39 C60 108.3(3) . .
C48 C39 C60 109.7(3) . .
C44 C40 C50 121.4(3) . .
C44 C40 C58 125.6(3) . .
C50 C40 C58 112.9(3) . .
C68 C41 C27 114.5(3) . .
C49 C42 C49 120.2(3) 3_665 .
C49 C42 C58 129.2(3) 3_665 .
C49 C42 C58 110.6(3) . .
C63 C43 C21 110.3(2) . 2_655
C38 C44 C40 119.3(3) . .
C74 C45 C35 116.4(3) . .
C61 C46 C27 115.1(2) . .
N14 C47 C38 121.9(3) . .
N16 C48 C39 110.1(2) . .
N16 C48 C67 109.8(3) . .
C67 C48 C39 110.8(3) . .
C42 C49 C42 119.7(3) 2_655 .
C42 C49 C50 131.0(3) 2_655 .
C42 C49 C50 109.2(3) . .
C40 C50 C49 106.1(3) . .
C59 C50 C40 118.5(3) . .
C59 C50 C49 135.4(3) . .
C28 C51 C53 110.2(2) . .
C29 C52 C64 114.6(2) . .
C63 C53 C51 109.8(3) . .
C55 C54 C85 114.9(4) . .
C54 C55 C58 114.5(3) . .
C59 C56 C38 121.4(4) . .
C37 C57 C69 121.9(3) . .
C40 C58 C42 101.1(3) . .
C40 C58 C55 107.7(3) . .
C40 C58 C72 108.2(3) . .
C42 C58 C55 114.6(3) . .
C42 C58 C72 110.7(3) . .
C72 C58 C55 113.4(3) . .
C56 C59 C50 120.5(3) . .
C66 C60 C39 111.0(3) . .
C46 C61 C71 116.1(3) . .
C29 C62 C76 114.5(3) . .
C53 C63 C43 110.5(3) . .
C89 C64 C52 120.5(4) . .
C31 C65 C70 114.0(3) . .
C78 C66 C60 111.1(3) . .
C48 C67 C78 109.0(3) . .
C41 C68 C75 112.8(4) . .
C30 C69 C57 119.7(3) . .
C86 C70 C65 113.7(4) . .
C61 C71 C83 111.3(4) . .
C58 C72 C80 113.9(4) . .
C90 C75 C68 113.4(6) . .
C94 C76 C62 120.5(7) . .
C66 C78 C67 111.3(3) . .
C98 C80 C72 117.9(7) . .
C87 C85 C54 116.4(4) . .
C95 C89 C64 113.6(5) . .
C1 C94 C76 115.3(12) . .
C80 C98 C0AA 110.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C6 1.246(3) .
N1 C21 1.466(3) .
N2 C18 1.244(3) .
N2 C28 1.463(3) .
C3 C8 1.402(3) .
C3 C10 1.380(3) .
C4 C5 1.374(3) .
C4 C6 1.479(3) .
C4 C7 1.402(3) .
C5 C12 1.387(3) .
C7 C11 1.377(3) .
C8 C18 1.469(3) .
C8 C36 1.393(4) .
C9 C20 1.376(3) .
C9 C27 1.519(4) .
C9 C30 1.406(3) .
C10 C13 1.526(3) .
C10 C17 1.383(3) .
C11 C15 1.401(3) .
C11 C29 1.509(3) .
C12 C15 1.384(3) .
C13 C24 1.534(3) .
C13 C31 1.541(4) .
C13 C32 1.541(4) .
N14 C39 1.475(4) .
N14 C47 1.254(4) .
C15 C19 1.497(3) .
N16 C33 1.258(4) .
N16 C48 1.466(3) .
C17 C22 1.400(3) .
C17 C23 1.497(3) .
C19 C24 1.394(3) .
C19 C34 1.422(3) .
C20 C37 1.389(4) .
C21 C28 1.515(4) 3_665
C21 C43 1.541(4) 3_665
C22 C36 1.378(4) .
C23 C24 1.418(3) .
C23 C26 1.392(3) .
C25 C26 1.422(3) .
C25 C30 1.483(3) .
C25 C34 1.395(3) .
C26 C27 1.537(3) .
C27 C41 1.547(4) .
C27 C46 1.554(4) .
C28 C21 1.515(4) 2_655
C28 C51 1.531(3) .
C29 C34 1.527(3) .
C29 C52 1.544(5) .
C29 C62 1.510(5) .
C30 C69 1.377(4) .
C31 C65 1.502(5) .
C32 C35 1.518(4) .
C33 C37 1.478(4) .
C35 C45 1.498(4) .
C37 C57 1.366(4) .
C38 C44 1.395(5) .
C38 C47 1.465(5) .
C38 C56 1.423(5) .
C39 C48 1.530(4) .
C39 C60 1.531(4) .
C40 C44 1.400(5) .
C40 C50 1.424(5) .
C40 C58 1.502(5) .
C41 C68 1.499(5) .
C42 C49 1.410(5) 3_665
C42 C49 1.414(5) .
C42 C58 1.528(5) .
C43 C21 1.541(4) 2_655
C43 C63 1.526(4) .
C45 C74 1.455(6) .
C46 C61 1.495(5) .
C48 C67 1.514(5) .
C49 C42 1.410(5) 2_655
C49 C50 1.479(5) .
C50 C59 1.387(5) .
C51 C53 1.535(4) .
C52 C64 1.589(6) .
C53 C63 1.521(5) .
C54 C55 1.499(5) .
C54 C85 1.524(6) .
C55 C58 1.562(5) .
C56 C59 1.378(5) .
C57 C69 1.399(4) .
C58 C72 1.544(5) .
C60 C66 1.514(5) .
C61 C71 1.533(5) .
C62 C76 1.541(8) .
C64 C89 1.549(7) .
C65 C70 1.527(5) .
C66 C78 1.495(6) .
C67 C78 1.560(5) .
C68 C75 1.534(6) .
C70 C86 1.438(6) .
C71 C83 1.563(7) .
C72 C80 1.647(8) .
C75 C90 1.484(9) .
C76 C94 1.484(9) .
C80 C98 1.366(8) .
C85 C87 1.442(8) .
C89 C95 1.504(9) .
C94 C1 1.393(14) .
C98 C0AA 1.488(11) .
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 -0.804 -0.601 -0.732 7702.9 1593.5
2 0.333 0.667 0.374 60.2 0.0
3 0.333 0.667 0.195 13.2 0.0
4 0.667 0.333 0.626 60.2 0.0
5 0.667 0.333 0.805 13.2 0.0
