#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:43:35 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132997.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_4132997
loop_
_publ_author_name
'Tang, Jian-Hong'
'Cai, Zhenfeng'
'Yan, Dong'
'Tang, Kun'
'Shao, Jiang-Yang'
'Zhan, Chuanlang'
'Wang, Dong'
'Zhong, Yu-Wu'
'Wan, Li-Jun'
'Yao, Jiannian'
_publ_section_title
;
 Molecular Quadripod as a Noncovalent Interfacial Coupling Reagent for
 Forming Immobilized Coordination Assemblies.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12337
_journal_page_last               12340
_journal_paper_doi               10.1021/jacs.8b07777
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C104 H70 N12'
_chemical_formula_sum            'C104 H70 N12'
_chemical_formula_weight         1487.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-01-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_cell_angle_alpha                93.6740(10)
_cell_angle_beta                 117.5410(10)
_cell_angle_gamma                117.376(3)
_cell_formula_units_Z            1
_cell_length_a                   14.594(4)
_cell_length_b                   15.377(4)
_cell_length_c                   15.584(4)
_cell_measurement_reflns_used    7473
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4707
_cell_measurement_theta_min      1.5930
_cell_volume                     2578.0(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 40.2418
	          2theta: -20.1602
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.2418
	          2theta: -20.1602
scan:
	Number of images: 328
	           Slice: -110.0000 - 54.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.2418
	          2theta: -20.1602
;
_diffrn_measurement_device
;
?
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0356
_diffrn_orient_matrix_UB_12      -0.0753
_diffrn_orient_matrix_UB_13      0.0408
_diffrn_orient_matrix_UB_21      -0.0371
_diffrn_orient_matrix_UB_22      -0.0407
_diffrn_orient_matrix_UB_23      0.0555
_diffrn_orient_matrix_UB_31      -0.0137
_diffrn_orient_matrix_UB_32      -0.0722
_diffrn_orient_matrix_UB_33      -0.0239
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         1.574
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_description       plate
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.1058
_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)+(0.1499P)²+1.2706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2978
_refine_ls_wR_factor_ref         0.3107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9517
_reflns_number_total             11751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07777_si_002.cif
_cod_data_source_block           mx3506c_sq
_cod_original_cell_volume        2577.9(12)
_cod_database_code               4132997
_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.
;
_diffrn_number_total             11756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C00A(H00A), C10(H10), C21(H21), C46(H46), C9(H9), C45(H45),
 C23(H23), C20(H20), C24(H24), C13(H13), C34(H34), C43(H43), C42(H42), C35(H35),
  C12(H12), C16(H16), C15(H15), C32(H32), C31(H31), C18(H18), C40(H40),
 C39(H39), C29(H29), C17(H17), C37(H37), C48(H48), C38(H38), C28(H28), C51(H51),
  C26(H26), C27(H27), C49(H49), C50(H50)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
N1 N -0.2427(2) 0.06973(17) 0.02528(18) 0.0395(5) Uani 1 1 d .
N2 N 0.3779(2) 0.26940(16) 0.17871(19) 0.0413(5) Uani 1 1 d .
C6 C -0.0897(2) 0.04572(18) 0.0219(2) 0.0352(5) Uani 1 1 d .
C5 C 0.0107(3) 0.14973(19) 0.0941(2) 0.0406(6) Uani 1 1 d .
H5 H -0.0058 0.1921 0.1213 0.049 Uiso 1 1 calc R
N3 N -0.1801(3) 0.5754(2) -0.1976(2) 0.0585(7) Uani 1 1 d .
C7 C -0.2125(3) 0.00556(19) -0.0114(2) 0.0371(6) Uani 1 1 d .
C4 C 0.1285(3) 0.18759(19) 0.1235(2) 0.0380(5) Uani 1 1 d .
H4 H 0.1911 0.2558 0.1694 0.046 Uiso 1 1 calc R
C3 C 0.1591(2) 0.12464(18) 0.0853(2) 0.0356(5) Uani 1 1 d .
N5 N 0.4046(3) 0.7372(2) -0.0958(3) 0.0613(7) Uani 1 1 d .
C00A C -0.3069(3) -0.09751(19) -0.0774(2) 0.0399(6) Uani 1 1 d .
H00A H -0.3880 -0.1232 -0.0978 0.048 Uiso 1 1 calc R
C2 C 0.0615(2) 0.01948(17) 0.01552(19) 0.0325(5) Uani 1 1 d .
C0AA C 0.2802(2) 0.16209(19) 0.1130(2) 0.0380(6) Uani 1 1 d .
C19 C -0.2715(2) 0.04987(19) 0.0997(2) 0.0369(5) Uani 1 1 d .
C41 C 0.4778(3) 0.2912(2) 0.2751(2) 0.0404(6) Uani 1 1 d .
C8 C -0.2380(2) 0.15170(19) -0.0133(2) 0.0364(5) Uani 1 1 d .
C10 C -0.1921(3) 0.3267(2) 0.0120(2) 0.0412(6) Uani 1 1 d .
H10 H -0.1672 0.3889 0.0547 0.049 Uiso 1 1 calc R
C21 C -0.2550(3) -0.0188(2) 0.2367(2) 0.0503(7) Uani 1 1 d .
H21 H -0.2209 -0.0479 0.2819 0.060 Uiso 1 1 calc R
C22 C -0.3397(3) -0.0007(2) 0.2400(2) 0.0439(6) Uani 1 1 d .
C30 C 0.3792(2) 0.34695(19) 0.1328(2) 0.0381(6) Uani 1 1 d .
C46 C 0.5966(3) 0.3792(2) 0.3177(2) 0.0468(6) Uani 1 1 d .
H46 H 0.6103 0.4246 0.2819 0.056 Uiso 1 1 calc R
C9 C -0.2002(3) 0.2465(2) 0.0494(2) 0.0383(6) Uani 1 1 d .
H9 H -0.1806 0.2553 0.1166 0.046 Uiso 1 1 calc R
C45 C 0.6938(3) 0.3991(2) 0.4126(2) 0.0505(7) Uani 1 1 d .
H45 H 0.7723 0.4585 0.4400 0.061 Uiso 1 1 calc R
C33 C 0.3864(3) 0.5020(2) 0.0451(2) 0.0425(6) Uani 1 1 d .
C23 C -0.3850(3) 0.0458(2) 0.1734(2) 0.0451(6) Uani 1 1 d .
H23 H -0.4390 0.0606 0.1756 0.054 Uiso 1 1 calc R
C14 C -0.2077(3) 0.4057(2) -0.1257(2) 0.0447(6) Uani 1 1 d .
C20 C -0.2222(3) 0.0055(2) 0.1684(2) 0.0455(6) Uani 1 1 d .
H20 H -0.1664 -0.0076 0.1674 0.055 Uiso 1 1 calc R
C24 C -0.3527(3) 0.0705(2) 0.1044(2) 0.0404(6) Uani 1 1 d .
H24 H -0.3852 0.1013 0.0605 0.049 Uiso 1 1 calc R
C44 C 0.6780(3) 0.3326(2) 0.4689(2) 0.0484(7) Uani 1 1 d .
C36 C 0.3904(3) 0.5833(2) -0.0028(3) 0.0460(7) Uani 1 1 d .
C13 C -0.2657(3) 0.1412(2) -0.1119(2) 0.0477(7) Uani 1 1 d .
H13 H -0.2900 0.0791 -0.1542 0.057 Uiso 1 1 calc R
C34 C 0.4235(3) 0.5205(2) 0.1478(2) 0.0465(6) Uani 1 1 d .
H34 H 0.4511 0.5853 0.1879 0.056 Uiso 1 1 calc R
C43 C 0.5592(3) 0.2457(2) 0.4258(2) 0.0491(7) Uani 1 1 d .
H43 H 0.5457 0.2001 0.4615 0.059 Uiso 1 1 calc R
C42 C 0.4607(3) 0.2249(2) 0.3317(2) 0.0466(6) Uani 1 1 d .
H42 H 0.3820 0.1663 0.3053 0.056 Uiso 1 1 calc R
C11 C -0.2203(3) 0.3173(2) -0.0884(2) 0.0398(6) Uani 1 1 d .
C35 C 0.4203(3) 0.4456(2) 0.1913(2) 0.0451(6) Uani 1 1 d .
H35 H 0.4456 0.4600 0.2601 0.054 Uiso 1 1 calc R
N4 N -0.4638(4) -0.0898(3) 0.4420(3) 0.0742(9) Uani 1 1 d .
C47 C 0.7859(3) 0.3550(3) 0.5703(2) 0.0544(7) Uani 1 1 d .
C12 C -0.2580(3) 0.2227(2) -0.1495(2) 0.0494(7) Uani 1 1 d .
H12 H -0.2785 0.2134 -0.2169 0.059 Uiso 1 1 calc R
C16 C -0.1196(3) 0.5886(2) -0.0979(3) 0.0577(8) Uani 1 1 d .
H16 H -0.0662 0.6568 -0.0510 0.069 Uiso 1 1 calc R
C15 C -0.1295(3) 0.5093(2) -0.0580(3) 0.0473(7) Uani 1 1 d .
H15 H -0.0846 0.5247 0.0131 0.057 Uiso 1 1 calc R
C25 C -0.3784(3) -0.0299(2) 0.3123(2) 0.0512(7) Uani 1 1 d .
C32 C 0.3436(3) 0.4030(2) -0.0130(3) 0.0519(7) Uani 1 1 d .
H32 H 0.3165 0.3879 -0.0822 0.062 Uiso 1 1 calc R
C31 C 0.3407(3) 0.3269(2) 0.0310(2) 0.0488(7) Uani 1 1 d .
H31 H 0.3125 0.2617 -0.0089 0.059 Uiso 1 1 calc R
C18 C -0.2732(3) 0.3902(2) -0.2308(3) 0.0538(8) Uani 1 1 d .
H18 H -0.3277 0.3230 -0.2797 0.065 Uiso 1 1 calc R
C40 C 0.4746(3) 0.6889(2) 0.0544(3) 0.0547(8) Uani 1 1 d .
H40 H 0.5292 0.7113 0.1256 0.066 Uiso 1 1 calc R
C39 C 0.4777(3) 0.7618(3) 0.0049(3) 0.0614(9) Uani 1 1 d .
H39 H 0.5350 0.8323 0.0455 0.074 Uiso 1 1 calc R
C29 C -0.4219(3) 0.0199(3) 0.3452(3) 0.0565(8) Uani 1 1 d .
H29 H -0.4230 0.0751 0.3247 0.068 Uiso 1 1 calc R
C17 C -0.2563(4) 0.4762(3) -0.2615(3) 0.0603(9) Uani 1 1 d .
H17 H -0.3014 0.4637 -0.3320 0.072 Uiso 1 1 calc R
C37 C 0.3120(3) 0.5580(2) -0.1071(3) 0.0510(7) Uani 1 1 d .
H37 H 0.2514 0.4882 -0.1493 0.061 Uiso 1 1 calc R
C48 C 0.7883(3) 0.2783(3) 0.6106(3) 0.0631(9) Uani 1 1 d .
H48 H 0.7217 0.2088 0.5743 0.076 Uiso 1 1 calc R
C38 C 0.3225(3) 0.6356(3) -0.1500(3) 0.0579(8) Uani 1 1 d .
H38 H 0.2688 0.6153 -0.2210 0.070 Uiso 1 1 calc R
C28 C -0.4631(4) -0.0124(3) 0.4078(3) 0.0679(10) Uani 1 1 d .
H28 H -0.4923 0.0220 0.4275 0.081 Uiso 1 1 calc R
C51 C 0.8893(3) 0.4571(3) 0.6295(3) 0.0675(9) Uani 1 1 d .
H51 H 0.8925 0.5119 0.6060 0.081 Uiso 1 1 calc R
N6 N 0.9916(4) 0.4035(3) 0.7642(3) 0.0956(12) Uani 1 1 d .
C26 C -0.3797(4) -0.1112(3) 0.3464(3) 0.0620(9) Uani 1 1 d .
H26 H -0.3535 -0.1485 0.3261 0.074 Uiso 1 1 calc R
C27 C -0.4211(4) -0.1366(3) 0.4122(3) 0.0764(11) Uani 1 1 d .
H27 H -0.4184 -0.1897 0.4363 0.092 Uiso 1 1 calc R
C49 C 0.8918(4) 0.3064(4) 0.7058(3) 0.0812(12) Uani 1 1 d .
H49 H 0.8916 0.2533 0.7312 0.097 Uiso 1 1 calc R
C50 C 0.9865(4) 0.4753(4) 0.7229(3) 0.0880(13) Uani 1 1 d .
H50 H 1.0547 0.5440 0.7607 0.106 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 0.0033 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
C19 N1 C7 118.3(2) . .
C19 N1 C8 124.0(2) . .
C8 N1 C7 117.67(19) . .
C41 N2 C0AA 119.2(2) . .
C41 N2 C30 122.8(2) . .
C30 N2 C0AA 116.8(2) . .
C7 C6 C5 122.7(2) . .
C7 C6 C2 119.0(2) . 2
C2 C6 C5 118.3(2) 2 .
C6 C5 H5 119.2 . .
C4 C5 C6 121.6(2) . .
C4 C5 H5 119.2 . .
C16 N3 C17 115.0(3) . .
C6 C7 N1 119.9(2) . .
C00A C7 N1 118.9(2) . .
C00A C7 C6 121.2(2) . .
C5 C4 H4 119.3 . .
C5 C4 C3 121.3(2) . .
C3 C4 H4 119.3 . .
C2 C3 C4 118.4(2) . .
C0AA C3 C4 122.7(2) . .
C0AA C3 C2 118.8(2) . .
C39 N5 C38 115.5(3) . .
C7 C00A H00A 119.9 . .
C0AA C00A C7 120.2(2) 2 .
C0AA C00A H00A 119.9 2 .
C6 C2 C3 119.6(2) 2 .
C2 C2 C6 120.3(3) 2 2
C2 C2 C3 120.1(3) 2 .
C3 C0AA N2 119.3(2) . .
C00A C0AA N2 119.7(2) 2 .
C00A C0AA C3 121.0(2) 2 .
C20 C19 N1 120.7(2) . .
C24 C19 N1 120.9(2) . .
C24 C19 C20 118.3(2) . .
N2 C41 C42 120.7(2) . .
C46 C41 N2 121.2(2) . .
C46 C41 C42 118.2(3) . .
C9 C8 N1 120.9(2) . .
C13 C8 N1 120.5(2) . .
C13 C8 C9 118.6(2) . .
C9 C10 H10 119.1 . .
C9 C10 C11 121.9(2) . .
C11 C10 H10 119.1 . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C20 C21 C22 121.2(3) . .
C21 C22 C25 121.3(3) . .
C23 C22 C21 117.3(2) . .
C23 C22 C25 121.4(3) . .
C35 C30 N2 120.5(2) . .
C31 C30 N2 120.8(2) . .
C31 C30 C35 118.7(2) . .
C41 C46 H46 119.9 . .
C45 C46 C41 120.3(3) . .
C45 C46 H46 119.9 . .
C8 C9 H9 119.8 . .
C10 C9 C8 120.3(2) . .
C10 C9 H9 119.8 . .
C46 C45 H45 119.0 . .
C46 C45 C44 122.0(3) . .
C44 C45 H45 119.0 . .
C34 C33 C36 122.0(3) . .
C34 C33 C32 117.5(2) . .
C32 C33 C36 120.5(3) . .
C22 C23 H23 119.0 . .
C24 C23 C22 122.0(2) . .
C24 C23 H23 119.0 . .
C15 C14 C11 122.1(3) . .
C18 C14 C11 121.7(3) . .
C18 C14 C15 116.2(3) . .
C19 C20 H20 119.6 . .
C21 C20 C19 120.8(3) . .
C21 C20 H20 119.6 . .
C19 C24 H24 119.8 . .
C23 C24 C19 120.3(2) . .
C23 C24 H24 119.8 . .
C45 C44 C47 120.6(3) . .
C43 C44 C45 117.1(3) . .
C43 C44 C47 122.3(3) . .
C40 C36 C33 122.1(3) . .
C37 C36 C33 122.1(3) . .
C37 C36 C40 115.8(3) . .
C8 C13 H13 119.6 . .
C8 C13 C12 120.8(2) . .
C12 C13 H13 119.6 . .
C33 C34 H34 119.2 . .
C35 C34 C33 121.6(3) . .
C35 C34 H34 119.2 . .
C44 C43 H43 119.1 . .
C42 C43 C44 121.9(3) . .
C42 C43 H43 119.1 . .
C41 C42 H42 119.7 . .
C43 C42 C41 120.6(3) . .
C43 C42 H42 119.7 . .
C10 C11 C14 120.8(2) . .
C12 C11 C10 117.0(2) . .
C12 C11 C14 122.2(3) . .
C30 C35 H35 119.7 . .
C34 C35 C30 120.5(3) . .
C34 C35 H35 119.7 . .
C27 N4 C28 116.0(3) . .
C48 C47 C44 122.8(3) . .
C48 C47 C51 117.0(3) . .
C51 C47 C44 120.2(3) . .
C13 C12 H12 119.3 . .
C11 C12 C13 121.5(3) . .
C11 C12 H12 119.3 . .
N3 C16 H16 117.3 . .
N3 C16 C15 125.3(3) . .
C15 C16 H16 117.3 . .
C14 C15 H15 120.4 . .
C16 C15 C14 119.3(3) . .
C16 C15 H15 120.4 . .
C29 C25 C22 121.6(3) . .
C26 C25 C22 122.1(3) . .
C26 C25 C29 116.2(3) . .
C33 C32 H32 119.4 . .
C31 C32 C33 121.1(3) . .
C31 C32 H32 119.4 . .
C30 C31 C32 120.6(3) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C14 C18 H18 120.3 . .
C17 C18 C14 119.3(3) . .
C17 C18 H18 120.3 . .
C36 C40 H40 120.1 . .
C36 C40 C39 119.8(3) . .
C39 C40 H40 120.1 . .
N5 C39 C40 124.4(3) . .
N5 C39 H39 117.8 . .
C40 C39 H39 117.8 . .
C25 C29 H29 119.9 . .
C28 C29 C25 120.2(3) . .
C28 C29 H29 119.9 . .
N3 C17 C18 124.9(3) . .
N3 C17 H17 117.6 . .
C18 C17 H17 117.6 . .
C36 C37 H37 119.7 . .
C36 C37 C38 120.6(3) . .
C38 C37 H37 119.7 . .
C47 C48 H48 120.6 . .
C47 C48 C49 118.8(4) . .
C49 C48 H48 120.6 . .
N5 C38 C37 124.0(3) . .
N5 C38 H38 118.0 . .
C37 C38 H38 118.0 . .
N4 C28 C29 124.2(3) . .
N4 C28 H28 117.9 . .
C29 C28 H28 117.9 . .
C47 C51 H51 120.6 . .
C50 C51 C47 118.8(4) . .
C50 C51 H51 120.6 . .
C50 N6 C49 114.3(4) . .
C25 C26 H26 120.4 . .
C25 C26 C27 119.1(3) . .
C27 C26 H26 120.4 . .
N4 C27 C26 124.2(3) . .
N4 C27 H27 117.9 . .
C26 C27 H27 117.9 . .
C48 C49 H49 117.3 . .
N6 C49 C48 125.3(4) . .
N6 C49 H49 117.3 . .
C51 C50 H50 117.1 . .
N6 C50 C51 125.8(4) . .
N6 C50 H50 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.434(3) .
N1 C19 1.411(3) .
N1 C8 1.418(3) .
N2 C0AA 1.440(3) .
N2 C41 1.398(4) .
N2 C30 1.427(3) .
C6 C5 1.435(4) .
C6 C7 1.395(4) .
C6 C2 1.428(3) 2
C5 H5 0.9300 .
C5 C4 1.350(4) .
N3 C16 1.327(5) .
N3 C17 1.332(4) .
C7 C00A 1.393(4) .
C4 H4 0.9300 .
C4 C3 1.435(3) .
C3 C2 1.432(3) .
C3 C0AA 1.402(4) .
N5 C39 1.323(5) .
N5 C38 1.329(5) .
C00A H00A 0.9300 .
C00A C0AA 1.389(3) 2
C2 C6 1.428(3) 2
C2 C2 1.410(5) 2
C0AA C00A 1.389(3) 2
C19 C20 1.401(4) .
C19 C24 1.390(4) .
C41 C46 1.393(4) .
C41 C42 1.402(4) .
C8 C9 1.402(3) .
C8 C13 1.372(4) .
C10 H10 0.9300 .
C10 C9 1.376(3) .
C10 C11 1.400(4) .
C21 H21 0.9300 .
C21 C22 1.406(4) .
C21 C20 1.365(4) .
C22 C23 1.386(4) .
C22 C25 1.486(4) .
C30 C35 1.404(4) .
C30 C31 1.372(4) .
C46 H46 0.9300 .
C46 C45 1.376(4) .
C9 H9 0.9300 .
C45 H45 0.9300 .
C45 C44 1.398(4) .
C33 C36 1.489(4) .
C33 C34 1.391(4) .
C33 C32 1.397(4) .
C23 H23 0.9300 .
C23 C24 1.372(4) .
C14 C11 1.480(3) .
C14 C15 1.397(4) .
C14 C18 1.395(4) .
C20 H20 0.9300 .
C24 H24 0.9300 .
C44 C43 1.386(4) .
C44 C47 1.492(4) .
C36 C40 1.381(4) .
C36 C37 1.376(5) .
C13 H13 0.9300 .
C13 C12 1.397(4) .
C34 H34 0.9300 .
C34 C35 1.366(4) .
C43 H43 0.9300 .
C43 C42 1.373(4) .
C42 H42 0.9300 .
C11 C12 1.389(4) .
C35 H35 0.9300 .
N4 C28 1.333(5) .
N4 C27 1.327(5) .
C47 C48 1.378(5) .
C47 C51 1.393(5) .
C12 H12 0.9300 .
C16 H16 0.9300 .
C16 C15 1.384(4) .
C15 H15 0.9300 .
C25 C29 1.397(4) .
C25 C26 1.386(4) .
C32 H32 0.9300 .
C32 C31 1.387(4) .
C31 H31 0.9300 .
C18 H18 0.9300 .
C18 C17 1.389(4) .
C40 H40 0.9300 .
C40 C39 1.397(4) .
C39 H39 0.9300 .
C29 H29 0.9300 .
C29 C28 1.374(4) .
C17 H17 0.9300 .
C37 H37 0.9300 .
C37 C38 1.387(4) .
C48 H48 0.9300 .
C48 C49 1.384(5) .
C38 H38 0.9300 .
C28 H28 0.9300 .
C51 H51 0.9300 .
C51 C50 1.372(5) .
N6 C49 1.334(6) .
N6 C50 1.327(6) .
C26 H26 0.9300 .
C26 C27 1.405(5) .
C27 H27 0.9300 .
C49 H49 0.9300 .
C50 H50 0.9300 .
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_4
N1 C7 C00A C0AA -179.0(2) . 2
N1 C19 C20 C21 -176.5(3) . .
N1 C19 C24 C23 176.5(3) . .
N1 C8 C9 C10 177.9(2) . .
N1 C8 C13 C12 -178.2(3) . .
N2 C41 C46 C45 -179.8(3) . .
N2 C41 C42 C43 179.1(3) . .
N2 C30 C35 C34 178.9(2) . .
N2 C30 C31 C32 -179.2(3) . .
C6 C5 C4 C3 -1.3(4) . .
C6 C7 C00A C0AA -1.1(4) . 2
C5 C6 C7 N1 1.2(4) . .
C5 C6 C7 C00A -176.7(2) . .
C5 C4 C3 C2 -0.6(4) . .
C5 C4 C3 C0AA 179.0(2) . .
N3 C16 C15 C14 0.6(5) . .
C7 N1 C19 C20 27.7(4) . .
C7 N1 C19 C24 -150.1(3) . .
C7 N1 C8 C9 -145.5(3) . .
C7 N1 C8 C13 31.9(4) . .
C7 C6 C5 C4 -178.6(2) . .
C4 C3 C2 C6 -178.6(2) . 2
C4 C3 C2 C2 1.1(4) . 2
C4 C3 C0AA N2 -2.9(4) . .
C4 C3 C0AA C00A 177.6(2) . 2
C2 C6 C5 C4 2.6(4) 2 .
C2 C6 C7 N1 180.0(2) 2 .
C2 C6 C7 C00A 2.1(4) 2 .
C2 C3 C0AA N2 176.7(2) . .
C2 C3 C0AA C00A -2.8(4) . 2
C0AA N2 C41 C46 147.1(3) . .
C0AA N2 C41 C42 -33.0(4) . .
C0AA N2 C30 C35 146.6(3) . .
C0AA N2 C30 C31 -33.6(4) . .
C0AA C3 C2 C6 1.8(3) . 2
C0AA C3 C2 C2 -178.6(3) . 2
C19 N1 C7 C6 -105.4(3) . .
C19 N1 C7 C00A 72.5(3) . .
C19 N1 C8 C9 32.4(4) . .
C19 N1 C8 C13 -150.1(3) . .
C41 N2 C0AA C3 118.3(3) . .
C41 N2 C0AA C00A -62.2(3) . 2
C41 N2 C30 C35 -46.1(4) . .
C41 N2 C30 C31 133.8(3) . .
C41 C46 C45 C44 0.6(5) . .
C8 N1 C7 C6 72.6(3) . .
C8 N1 C7 C00A -109.4(3) . .
C8 N1 C19 C20 -150.3(3) . .
C8 N1 C19 C24 31.9(4) . .
C8 C13 C12 C11 1.0(5) . .
C10 C11 C12 C13 -0.8(5) . .
C21 C22 C23 C24 2.0(4) . .
C21 C22 C25 C29 155.5(3) . .
C21 C22 C25 C26 -27.9(5) . .
C22 C21 C20 C19 0.4(5) . .
C22 C23 C24 C19 -0.4(5) . .
C22 C25 C29 C28 176.6(3) . .
C22 C25 C26 C27 -178.0(4) . .
C30 N2 C0AA C3 -73.9(3) . .
C30 N2 C0AA C00A 105.6(3) . 2
C30 N2 C41 C46 -20.0(4) . .
C30 N2 C41 C42 159.9(3) . .
C46 C41 C42 C43 -0.9(4) . .
C46 C45 C44 C43 -0.8(5) . .
C46 C45 C44 C47 178.4(3) . .
C9 C8 C13 C12 -0.8(4) . .
C9 C10 C11 C14 -178.4(3) . .
C9 C10 C11 C12 0.4(4) . .
C45 C44 C43 C42 0.2(4) . .
C45 C44 C47 C48 -155.5(3) . .
C45 C44 C47 C51 25.4(5) . .
C33 C36 C40 C39 177.4(3) . .
C33 C36 C37 C38 -176.6(3) . .
C33 C34 C35 C30 0.1(4) . .
C33 C32 C31 C30 0.5(5) . .
C23 C22 C25 C29 -24.2(5) . .
C23 C22 C25 C26 152.3(3) . .
C14 C11 C12 C13 178.0(3) . .
C14 C18 C17 N3 0.4(5) . .
C20 C19 C24 C23 -1.3(4) . .
C20 C21 C22 C23 -2.0(5) . .
C20 C21 C22 C25 178.2(3) . .
C24 C19 C20 C21 1.3(4) . .
C44 C43 C42 C41 0.7(5) . .
C44 C47 C48 C49 -179.2(3) . .
C44 C47 C51 C50 179.2(4) . .
C36 C33 C34 C35 -179.5(3) . .
C36 C33 C32 C31 179.2(3) . .
C36 C40 C39 N5 -0.6(5) . .
C36 C37 C38 N5 -1.1(5) . .
C13 C8 C9 C10 0.4(4) . .
C34 C33 C36 C40 28.4(4) . .
C34 C33 C36 C37 -153.0(3) . .
C34 C33 C32 C31 -1.3(4) . .
C43 C44 C47 C48 23.7(5) . .
C43 C44 C47 C51 -155.4(3) . .
C42 C41 C46 C45 0.3(4) . .
C11 C10 C9 C8 -0.2(4) . .
C11 C14 C15 C16 178.5(3) . .
C11 C14 C18 C17 -178.9(3) . .
C35 C30 C31 C32 0.6(4) . .
C47 C44 C43 C42 -179.0(3) . .
C47 C48 C49 N6 0.5(7) . .
C47 C51 C50 N6 -0.5(7) . .
C16 N3 C17 C18 -1.1(5) . .
C15 C14 C11 C10 23.1(4) . .
C15 C14 C11 C12 -155.7(3) . .
C15 C14 C18 C17 0.9(4) . .
C25 C22 C23 C24 -178.2(3) . .
C25 C29 C28 N4 0.7(6) . .
C25 C26 C27 N4 2.4(7) . .
C32 C33 C36 C40 -152.1(3) . .
C32 C33 C36 C37 26.5(4) . .
C32 C33 C34 C35 1.0(4) . .
C31 C30 C35 C34 -0.9(4) . .
C18 C14 C11 C10 -157.1(3) . .
C18 C14 C11 C12 24.2(4) . .
C18 C14 C15 C16 -1.3(4) . .
C40 C36 C37 C38 2.1(4) . .
C39 N5 C38 C37 -0.7(5) . .
C29 C25 C26 C27 -1.3(5) . .
C17 N3 C16 C15 0.6(5) . .
C37 C36 C40 C39 -1.3(4) . .
C48 C47 C51 C50 0.1(6) . .
C38 N5 C39 C40 1.6(5) . .
C28 N4 C27 C26 -1.7(7) . .
C51 C47 C48 C49 -0.1(5) . .
C26 C25 C29 C28 -0.1(5) . .
C27 N4 C28 C29 0.1(6) . .
C49 N6 C50 C51 0.8(8) . .
C50 N6 C49 C48 -0.8(7) . .
