#------------------------------------------------------------------------------
#$Date: 2019-11-02 07:24:12 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/77/4127765.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_4127765
loop_
_publ_author_name
'Sick, Torben'
'Rotter, Julian M.'
'Reuter, Stephan'
'Kandambeth, Sharath'
'Bach, Nicolai N.'
'Döblinger, Markus'
'Merz, Julia'
'Clark, Timothy'
'Marder, Todd B.'
'Bein, Thomas'
'Medina, Dana D.'
_publ_section_title
;
 Switching on and off Interlayer Correlations and Porosity in 2D Covalent
 Organic Frameworks.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12570
_journal_page_last               12581
_journal_paper_doi               10.1021/jacs.9b02800
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C66 H44 N2'
_chemical_formula_sum            'C66 H44 N2'
_chemical_formula_weight         865.03
_chemical_name_common            TS-linPY-MAPB
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                C66H44N2_vv839_bein
_audit_creation_method           'APEX3 v2017.3-0'
_audit_update_record             06-Feb-19
_cell_angle_alpha                90
_cell_angle_beta                 115.710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2615(9)
_cell_length_b                   55.194(6)
_cell_length_c                   9.7156(10)
_cell_measurement_reflns_used    4853
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      24.2556
_cell_measurement_theta_min      2.7533
_cell_volume                     4474.7(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.1945
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -65
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29783
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.356
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0077(7)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.1074
_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)+(0.0001P)²+8.8502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4002
_reflns_number_total             7744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02800_si_007.cif
_cod_data_source_block           vv839
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4127765
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.999
_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
N1 N 0.5868(5) 0.44462(8) 0.0360(5) 0.0348(12) Uani 1 1 d . .
N2 N 0.2527(5) 0.43922(8) 0.5394(5) 0.0345(12) Uani 1 1 d . .
C1 C 0.6672(7) 0.44668(10) -0.0418(6) 0.0334(14) Uani 1 1 d . .
H1 H 0.760353 0.436999 -0.014762 0.040 Uiso 1 1 calc R U
C2 C 0.6214(6) 0.46345(10) -0.1717(6) 0.0302(14) Uani 1 1 d . .
C3 C 0.5142(6) 0.48244(10) -0.1958(6) 0.0309(14) Uani 1 1 d . .
H3 H 0.472822 0.485345 -0.123368 0.037 Uiso 1 1 calc R U
C4 C 0.4669(6) 0.49712(9) -0.3227(6) 0.0268(13) Uani 1 1 d . .
C5 C 0.5247(6) 0.49273(10) -0.4345(6) 0.0278(13) Uani 1 1 d . .
C6 C 0.6375(6) 0.47350(10) -0.4077(6) 0.0315(14) Uani 1 1 d . .
C7 C 0.6852(6) 0.45949(10) -0.2765(6) 0.0320(14) Uani 1 1 d . .
H7 H 0.762225 0.447034 -0.257744 0.038 Uiso 1 1 calc R U
C8 C 0.3559(7) 0.51709(10) -0.3505(7) 0.0336(14) Uani 1 1 d . .
H8 H 0.315868 0.520518 -0.277612 0.040 Uiso 1 1 calc R U
C9 C 0.3086(7) 0.53079(10) -0.4760(7) 0.0337(14) Uani 1 1 d . .
H9 H 0.236894 0.543822 -0.488940 0.040 Uiso 1 1 calc R U
C10 C 0.6359(6) 0.42717(10) 0.1552(6) 0.0292(14) Uani 1 1 d . .
C11 C 0.7908(6) 0.42517(10) 0.2691(6) 0.0309(14) Uani 1 1 d . .
H11 H 0.872000 0.435529 0.267530 0.037 Uiso 1 1 calc R U
C12 C 0.8293(6) 0.40837(9) 0.3850(6) 0.0291(13) Uani 1 1 d . .
H12 H 0.936620 0.407390 0.461600 0.035 Uiso 1 1 calc R U
C13 C 0.7129(6) 0.39266(10) 0.3920(6) 0.0284(13) Uani 1 1 d . .
C14 C 0.5589(6) 0.39465(10) 0.2746(6) 0.0303(14) Uani 1 1 d . .
H14 H 0.478360 0.383874 0.273311 0.036 Uiso 1 1 calc R U
C15 C 0.5189(6) 0.41162(10) 0.1602(6) 0.0317(14) Uani 1 1 d . .
H15 H 0.411344 0.412790 0.084264 0.038 Uiso 1 1 calc R U
C16 C 0.7509(6) 0.37468(10) 0.5153(6) 0.0280(13) Uani 1 1 d . .
C17 C 0.8525(6) 0.37986(10) 0.6648(6) 0.0275(13) Uani 1 1 d . .
H17 H 0.899833 0.395497 0.688252 0.033 Uiso 1 1 calc R U
C18 C 0.8893(6) 0.36338(10) 0.7834(6) 0.0277(14) Uani 1 1 d . .
C19 C 0.8168(6) 0.34031(10) 0.7465(6) 0.0278(13) Uani 1 1 d . .
H19 H 0.839366 0.328686 0.825319 0.033 Uiso 1 1 calc R U
C20 C 0.7133(6) 0.33430(10) 0.5975(6) 0.0277(13) Uani 1 1 d . .
C21 C 0.6815(6) 0.35138(10) 0.4840(7) 0.0310(14) Uani 1 1 d . .
H21 H 0.610689 0.347308 0.381773 0.037 Uiso 1 1 calc R U
C22 C 0.9927(6) 0.36932(11) 0.9436(6) 0.0305(14) Uani 1 1 d . .
C23 C 0.9869(7) 0.39247(11) 1.0015(7) 0.0344(14) Uani 1 1 d . .
H23 H 0.918168 0.404449 0.935076 0.041 Uiso 1 1 calc R U
C24 C 1.0784(7) 0.39802(12) 1.1513(8) 0.0430(16) Uani 1 1 d . .
H24 H 1.072239 0.413789 1.187619 0.052 Uiso 1 1 calc R U
C25 C 1.1802(7) 0.38097(13) 1.2513(8) 0.0469(18) Uani 1 1 d . .
H25 H 1.242225 0.384904 1.355784 0.056 Uiso 1 1 calc R U
C26 C 1.1905(7) 0.35791(12) 1.1965(7) 0.0377(15) Uani 1 1 d . .
H26 H 1.261453 0.346161 1.263131 0.045 Uiso 1 1 calc R U
C27 C 1.0974(7) 0.35237(11) 1.0457(7) 0.0346(15) Uani 1 1 d . .
H27 H 1.104169 0.336612 1.009647 0.042 Uiso 1 1 calc R U
C28 C 0.6426(6) 0.30944(10) 0.5640(6) 0.0331(14) Uani 1 1 d . .
C29 C 0.5624(6) 0.30014(11) 0.6451(7) 0.0366(15) Uani 1 1 d . .
H29 H 0.550777 0.309663 0.721140 0.044 Uiso 1 1 calc R U
C30 C 0.5000(7) 0.27701(12) 0.6142(7) 0.0445(17) Uani 1 1 d . .
H30 H 0.444310 0.270768 0.668696 0.053 Uiso 1 1 calc R U
C31 C 0.5171(7) 0.26288(11) 0.5061(7) 0.0436(16) Uani 1 1 d . .
H31 H 0.471899 0.247086 0.484768 0.052 Uiso 1 1 calc R U
C32 C 0.6014(7) 0.27183(11) 0.4275(7) 0.0442(16) Uani 1 1 d . .
H32 H 0.617035 0.261948 0.355017 0.053 Uiso 1 1 calc R U
C33 C 0.6620(7) 0.29515(11) 0.4558(7) 0.0383(15) Uani 1 1 d . .
H33 H 0.717227 0.301404 0.400822 0.046 Uiso 1 1 calc R U
C34 C 0.2840(6) 0.44218(10) 0.4251(6) 0.0338(14) Uani 1 1 d . .
H34 H 0.362244 0.431981 0.416338 0.041 Uiso 1 1 calc R U
C35 C 0.2061(6) 0.46041(10) 0.3068(6) 0.0316(14) Uani 1 1 d . .
C36 C 0.2320(6) 0.45978(10) 0.1773(7) 0.0350(15) Uani 1 1 d . .
H36 H 0.307985 0.448596 0.173110 0.042 Uiso 1 1 calc R U
C37 C 0.1516(6) 0.47479(10) 0.0534(6) 0.0277(13) Uani 1 1 d . .
C38 C 0.0409(6) 0.49206(10) 0.0623(6) 0.0278(13) Uani 1 1 d . .
C39 C 0.0173(6) 0.49357(10) 0.1970(6) 0.0294(14) Uani 1 1 d . .
C40 C 0.0984(6) 0.47761(10) 0.3163(7) 0.0335(15) Uani 1 1 d . .
H40 H 0.080941 0.478304 0.405686 0.040 Uiso 1 1 calc R U
C41 C 0.1722(7) 0.47365(11) -0.0846(7) 0.0373(15) Uani 1 1 d . .
H41 H 0.244219 0.462062 -0.092350 0.045 Uiso 1 1 calc R U
C42 C 0.0922(7) 0.48856(10) -0.2037(7) 0.0371(15) Uani 1 1 d . .
H42 H 0.108638 0.487220 -0.293332 0.045 Uiso 1 1 calc R U
C43 C 0.3198(6) 0.41896(10) 0.6355(6) 0.0275(13) Uani 1 1 d . .
C44 C 0.2359(6) 0.41045(10) 0.7142(6) 0.0309(14) Uani 1 1 d . .
H44 H 0.146949 0.419395 0.711257 0.037 Uiso 1 1 calc R U
C45 C 0.2799(6) 0.38912(10) 0.7968(6) 0.0340(15) Uani 1 1 d . .
H45 H 0.219436 0.383468 0.848175 0.041 Uiso 1 1 calc R U
C46 C 0.4119(6) 0.37574(10) 0.8059(6) 0.0293(14) Uani 1 1 d . .
C47 C 0.5008(6) 0.38503(10) 0.7337(6) 0.0330(14) Uani 1 1 d . .
H47 H 0.594266 0.376685 0.742915 0.040 Uiso 1 1 calc R U
C48 C 0.4565(6) 0.40606(10) 0.6493(6) 0.0307(14) Uani 1 1 d . .
H48 H 0.518616 0.411897 0.600086 0.037 Uiso 1 1 calc R U
C49 C 0.4582(6) 0.35276(10) 0.8930(6) 0.0299(14) Uani 1 1 d . .
C50 C 0.3407(7) 0.33500(10) 0.8745(7) 0.0337(14) Uani 1 1 d . .
H50 H 0.232160 0.337953 0.805227 0.040 Uiso 1 1 calc R U
C51 C 0.3808(6) 0.31342(10) 0.9552(6) 0.0281(13) Uani 1 1 d . .
C52 C 0.5409(6) 0.30947(10) 1.0574(6) 0.0293(14) Uani 1 1 d . .
H52 H 0.569856 0.294702 1.113089 0.035 Uiso 1 1 calc R U
C53 C 0.6602(6) 0.32691(10) 1.0798(6) 0.0287(14) Uani 1 1 d . .
C54 C 0.6151(6) 0.34815(10) 0.9960(6) 0.0316(14) Uani 1 1 d . .
H54 H 0.694716 0.359991 1.009753 0.038 Uiso 1 1 calc R U
C55 C 0.2552(6) 0.29571(10) 0.9431(7) 0.0290(13) Uani 1 1 d . .
C56 C 0.1223(7) 0.29144(10) 0.8048(7) 0.0384(15) Uani 1 1 d . .
H56 H 0.111649 0.299733 0.715207 0.046 Uiso 1 1 calc R U
C57 C 0.0049(7) 0.27501(11) 0.7979(7) 0.0424(16) Uani 1 1 d . .
H57 H -0.084541 0.271967 0.702871 0.051 Uiso 1 1 calc R U
C58 C 0.0172(7) 0.26314(11) 0.9273(7) 0.0387(15) Uani 1 1 d . .
H58 H -0.063671 0.252056 0.921546 0.046 Uiso 1 1 calc R U
C59 C 0.1456(7) 0.26735(10) 1.0634(7) 0.0397(16) Uani 1 1 d . .
H59 H 0.154247 0.259084 1.152439 0.048 Uiso 1 1 calc R U
C60 C 0.2662(7) 0.28389(10) 1.0736(7) 0.0376(15) Uani 1 1 d . .
H60 H 0.354447 0.286941 1.169415 0.045 Uiso 1 1 calc R U
C61 C 0.8254(6) 0.32346(10) 1.2003(6) 0.0303(14) Uani 1 1 d . .
C62 C 0.9077(7) 0.30124(11) 1.2237(7) 0.0368(15) Uani 1 1 d . .
H62 H 0.860004 0.288080 1.156095 0.044 Uiso 1 1 calc R U
C63 C 1.0574(7) 0.29852(11) 1.3445(7) 0.0388(16) Uani 1 1 d . .
H63 H 1.112792 0.283570 1.358119 0.047 Uiso 1 1 calc R U
C64 C 1.1267(7) 0.31718(12) 1.4450(7) 0.0393(16) Uani 1 1 d . .
H64 H 1.228946 0.315052 1.528649 0.047 Uiso 1 1 calc R U
C65 C 1.0473(7) 0.33915(11) 1.4242(7) 0.0353(15) Uani 1 1 d . .
H65 H 1.094077 0.352061 1.494238 0.042 Uiso 1 1 calc R U
C66 C 0.9004(6) 0.34211(11) 1.3015(6) 0.0327(15) Uani 1 1 d . .
H66 H 0.848773 0.357422 1.285760 0.039 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
C1 N1 C10 118.8(5) . .
C34 N2 C43 118.4(5) . .
N1 C1 C2 122.6(5) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C7 119.4(5) . .
C3 C2 C1 122.5(5) . .
C7 C2 C1 118.1(5) . .
C4 C3 C2 121.3(5) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 120.2(5) . .
C3 C4 C8 122.5(5) . .
C5 C4 C8 117.3(5) . .
C5 C5 C4 120.8(6) 3_664 .
C5 C5 C6 120.9(6) 3_664 .
C4 C5 C6 118.3(5) . .
C7 C6 C5 119.8(5) . .
C7 C6 C9 123.2(5) . 3_664
C5 C6 C9 117.0(5) . 3_664
C6 C7 C2 121.0(5) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
C9 C8 C4 121.6(5) . .
C9 C8 H8 119.2 . .
C4 C8 H8 119.2 . .
C8 C9 C6 122.4(5) . 3_664
C8 C9 H9 118.8 . .
C6 C9 H9 118.8 3_664 .
C11 C10 C15 118.2(5) . .
C11 C10 N1 124.0(5) . .
C15 C10 N1 117.7(5) . .
C12 C11 C10 121.1(5) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 121.4(5) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C14 C13 C12 116.5(5) . .
C14 C13 C16 121.2(5) . .
C12 C13 C16 122.4(5) . .
C15 C14 C13 122.5(5) . .
C15 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C14 C15 C10 120.3(5) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
C17 C16 C21 117.1(5) . .
C17 C16 C13 122.1(5) . .
C21 C16 C13 120.8(5) . .
C16 C17 C18 123.3(5) . .
C16 C17 H17 118.3 . .
C18 C17 H17 118.3 . .
C17 C18 C19 117.5(5) . .
C17 C18 C22 123.1(5) . .
C19 C18 C22 119.4(5) . .
C20 C19 C18 121.2(5) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C21 C20 C19 118.8(5) . .
C21 C20 C28 122.1(5) . .
C19 C20 C28 119.1(5) . .
C20 C21 C16 122.1(5) . .
C20 C21 H21 119.0 . .
C16 C21 H21 119.0 . .
C27 C22 C23 117.2(5) . .
C27 C22 C18 122.3(5) . .
C23 C22 C18 120.4(5) . .
C24 C23 C22 121.2(6) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 120.9(6) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C24 C25 C26 119.3(6) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 119.6(6) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C22 121.9(6) . .
C26 C27 H27 119.1 . .
C22 C27 H27 119.1 . .
C33 C28 C29 119.7(5) . .
C33 C28 C20 120.0(5) . .
C29 C28 C20 120.3(5) . .
C30 C29 C28 119.5(6) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C31 C30 C29 121.1(5) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C30 C31 C32 119.6(6) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C33 C32 C31 119.7(6) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C28 120.3(5) . .
C32 C33 H33 119.8 . .
C28 C33 H33 119.8 . .
N2 C34 C35 123.5(5) . .
N2 C34 H34 118.2 . .
C35 C34 H34 118.2 . .
C36 C35 C40 119.0(5) . .
C36 C35 C34 118.5(5) . .
C40 C35 C34 122.3(5) . .
C35 C36 C37 122.5(5) . .
C35 C36 H36 118.7 . .
C37 C36 H36 118.7 . .
C36 C37 C38 118.4(5) . .
C36 C37 C41 123.2(5) . .
C38 C37 C41 118.4(5) . .
C38 C38 C39 120.7(6) 3_565 .
C38 C38 C37 119.5(6) 3_565 .
C39 C38 C37 119.8(5) . .
C40 C39 C38 119.2(5) . .
C40 C39 C42 122.3(5) . 3_565
C38 C39 C42 118.4(5) . 3_565
C39 C40 C35 121.0(5) . .
C39 C40 H40 119.5 . .
C35 C40 H40 119.5 . .
C42 C41 C37 121.9(5) . .
C42 C41 H41 119.1 . .
C37 C41 H41 119.1 . .
C41 C42 C39 121.1(5) . 3_565
C41 C42 H42 119.5 . .
C39 C42 H42 119.5 3_565 .
C44 C43 C48 118.2(5) . .
C44 C43 N2 116.1(5) . .
C48 C43 N2 125.6(4) . .
C45 C44 C43 120.9(5) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 121.1(5) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C47 C46 C45 117.8(5) . .
C47 C46 C49 121.1(5) . .
C45 C46 C49 121.1(5) . .
C48 C47 C46 121.5(5) . .
C48 C47 H47 119.3 . .
C46 C47 H47 119.3 . .
C47 C48 C43 120.4(5) . .
C47 C48 H48 119.8 . .
C43 C48 H48 119.8 . .
C54 C49 C50 118.2(5) . .
C54 C49 C46 121.5(5) . .
C50 C49 C46 120.2(5) . .
C51 C50 C49 121.3(5) . .
C51 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C50 C51 C52 118.5(5) . .
C50 C51 C55 120.9(5) . .
C52 C51 C55 120.4(5) . .
C51 C52 C53 121.4(5) . .
C51 C52 H52 119.3 . .
C53 C52 H52 119.3 . .
C54 C53 C52 118.1(5) . .
C54 C53 C61 121.2(5) . .
C52 C53 C61 120.4(5) . .
C53 C54 C49 122.3(5) . .
C53 C54 H54 118.8 . .
C49 C54 H54 118.8 . .
C60 C55 C56 119.0(5) . .
C60 C55 C51 119.5(5) . .
C56 C55 C51 121.4(5) . .
C55 C56 C57 120.0(6) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 120.7(6) . .
C58 C57 H57 119.7 . .
C56 C57 H57 119.7 . .
C59 C58 C57 119.8(6) . .
C59 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
C58 C59 C60 120.6(6) . .
C58 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C55 C60 C59 119.8(6) . .
C55 C60 H60 120.1 . .
C59 C60 H60 120.1 . .
C66 C61 C62 117.6(5) . .
C66 C61 C53 119.6(5) . .
C62 C61 C53 122.7(5) . .
C63 C62 C61 120.3(6) . .
C63 C62 H62 119.8 . .
C61 C62 H62 119.8 . .
C64 C63 C62 120.7(6) . .
C64 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
C63 C64 C65 119.8(6) . .
C63 C64 H64 120.1 . .
C65 C64 H64 120.1 . .
C66 C65 C64 119.5(6) . .
C66 C65 H65 120.2 . .
C64 C65 H65 120.2 . .
C65 C66 C61 122.0(6) . .
C65 C66 H66 119.0 . .
C61 C66 H66 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.275(6) .
N1 C10 1.421(7) .
N2 C34 1.274(6) .
N2 C43 1.416(7) .
C1 C2 1.472(7) .
C1 H1 0.9500 .
C2 C3 1.392(7) .
C2 C7 1.398(7) .
C3 C4 1.378(7) .
C3 H3 0.9500 .
C4 C5 1.424(7) .
C4 C8 1.450(7) .
C5 C5 1.403(10) 3_664
C5 C6 1.431(7) .
C6 C7 1.389(7) .
C6 C9 1.439(7) 3_664
C7 H7 0.9500 .
C8 C9 1.338(7) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.385(7) .
C10 C15 1.400(7) .
C11 C12 1.380(7) .
C11 H11 0.9500 .
C12 C13 1.408(7) .
C12 H12 0.9500 .
C13 C14 1.391(7) .
C13 C16 1.475(7) .
C14 C15 1.376(7) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.375(7) .
C16 C21 1.411(7) .
C17 C18 1.389(7) .
C17 H17 0.9500 .
C18 C19 1.411(7) .
C18 C22 1.468(7) .
C19 C20 1.386(7) .
C19 H19 0.9500 .
C20 C21 1.382(7) .
C20 C28 1.494(8) .
C21 H21 0.9500 .
C22 C27 1.402(7) .
C22 C23 1.407(8) .
C23 C24 1.364(8) .
C23 H23 0.9500 .
C24 C25 1.387(9) .
C24 H24 0.9500 .
C25 C26 1.398(8) .
C25 H25 0.9500 .
C26 C27 1.374(8) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.387(7) .
C28 C29 1.395(7) .
C29 C30 1.379(8) .
C29 H29 0.9500 .
C30 C31 1.371(8) .
C30 H30 0.9500 .
C31 C32 1.398(8) .
C31 H31 0.9500 .
C32 C33 1.383(8) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.461(7) .
C34 H34 0.9500 .
C35 C36 1.380(7) .
C35 C40 1.409(7) .
C36 C37 1.383(7) .
C36 H36 0.9500 .
C37 C38 1.430(7) .
C37 C41 1.435(7) .
C38 C38 1.419(10) 3_565
C38 C39 1.420(7) .
C39 C40 1.388(7) .
C39 C42 1.436(7) 3_565
C40 H40 0.9500 .
C41 C42 1.350(8) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.387(7) .
C43 C48 1.407(7) .
C44 C45 1.383(7) .
C44 H44 0.9500 .
C45 C46 1.398(7) .
C45 H45 0.9500 .
C46 C47 1.391(7) .
C46 C49 1.482(7) .
C47 C48 1.377(7) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.385(7) .
C49 C50 1.416(7) .
C50 C51 1.386(7) .
C50 H50 0.9500 .
C51 C52 1.398(7) .
C51 C55 1.484(7) .
C52 C53 1.410(7) .
C52 H52 0.9500 .
C53 C54 1.384(7) .
C53 C61 1.481(8) .
C54 H54 0.9500 .
C55 C60 1.390(7) .
C55 C56 1.393(8) .
C56 C57 1.395(8) .
C56 H56 0.9500 .
C57 C58 1.378(8) .
C57 H57 0.9500 .
C58 C59 1.361(8) .
C58 H58 0.9500 .
C59 C60 1.412(7) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.384(8) .
C61 C62 1.409(7) .
C62 C63 1.383(8) .
C62 H62 0.9500 .
C63 C64 1.372(8) .
C63 H63 0.9500 .
C64 C65 1.387(8) .
C64 H64 0.9500 .
C65 C66 1.376(7) .
C65 H65 0.9500 .
C66 H66 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10 N1 C1 C2 177.2(5) . .
N1 C1 C2 C3 16.8(9) . .
N1 C1 C2 C7 -161.2(5) . .
C7 C2 C3 C4 1.4(8) . .
C1 C2 C3 C4 -176.6(5) . .
C2 C3 C4 C5 1.4(8) . .
C2 C3 C4 C8 -179.7(5) . .
C3 C4 C5 C5 178.9(6) . 3_664
C8 C4 C5 C5 0.0(9) . 3_664
C3 C4 C5 C6 -2.7(8) . .
C8 C4 C5 C6 178.4(5) . .
C5 C5 C6 C7 179.6(6) 3_664 .
C4 C5 C6 C7 1.1(8) . .
C5 C5 C6 C9 -2.7(9) 3_664 3_664
C4 C5 C6 C9 178.9(5) . 3_664
C5 C6 C7 C2 1.7(8) . .
C9 C6 C7 C2 -175.9(5) 3_664 .
C3 C2 C7 C6 -3.0(8) . .
C1 C2 C7 C6 175.1(5) . .
C3 C4 C8 C9 -178.5(5) . .
C5 C4 C8 C9 0.4(8) . .
C4 C8 C9 C6 0.8(9) . 3_664
C1 N1 C10 C11 51.0(8) . .
C1 N1 C10 C15 -131.2(5) . .
C15 C10 C11 C12 -0.2(8) . .
N1 C10 C11 C12 177.6(5) . .
C10 C11 C12 C13 -0.1(8) . .
C11 C12 C13 C14 1.4(8) . .
C11 C12 C13 C16 -179.6(5) . .
C12 C13 C14 C15 -2.6(8) . .
C16 C13 C14 C15 178.3(5) . .
C13 C14 C15 C10 2.4(8) . .
C11 C10 C15 C14 -1.0(8) . .
N1 C10 C15 C14 -178.9(5) . .
C14 C13 C16 C17 -140.9(5) . .
C12 C13 C16 C17 40.0(7) . .
C14 C13 C16 C21 38.0(7) . .
C12 C13 C16 C21 -141.0(5) . .
C21 C16 C17 C18 0.4(7) . .
C13 C16 C17 C18 179.4(4) . .
C16 C17 C18 C19 -0.5(7) . .
C16 C17 C18 C22 -177.5(4) . .
C17 C18 C19 C20 0.3(7) . .
C22 C18 C19 C20 177.4(4) . .
C18 C19 C20 C21 0.0(7) . .
C18 C19 C20 C28 178.6(4) . .
C19 C20 C21 C16 -0.1(7) . .
C28 C20 C21 C16 -178.6(4) . .
C17 C16 C21 C20 -0.1(7) . .
C13 C16 C21 C20 -179.1(5) . .
C17 C18 C22 C27 -144.7(5) . .
C19 C18 C22 C27 38.4(7) . .
C17 C18 C22 C23 36.9(7) . .
C19 C18 C22 C23 -140.1(5) . .
C27 C22 C23 C24 -0.7(7) . .
C18 C22 C23 C24 177.8(5) . .
C22 C23 C24 C25 0.1(8) . .
C23 C24 C25 C26 1.0(8) . .
C24 C25 C26 C27 -1.4(8) . .
C25 C26 C27 C22 0.7(8) . .
C23 C22 C27 C26 0.3(7) . .
C18 C22 C27 C26 -178.2(5) . .
C21 C20 C28 C33 54.2(7) . .
C19 C20 C28 C33 -124.3(6) . .
C21 C20 C28 C29 -128.2(6) . .
C19 C20 C28 C29 53.3(7) . .
C33 C28 C29 C30 -1.5(8) . .
C20 C28 C29 C30 -179.0(5) . .
C28 C29 C30 C31 0.7(9) . .
C29 C30 C31 C32 1.1(9) . .
C30 C31 C32 C33 -2.2(9) . .
C31 C32 C33 C28 1.5(9) . .
C29 C28 C33 C32 0.4(9) . .
C20 C28 C33 C32 178.0(5) . .
C43 N2 C34 C35 171.7(5) . .
N2 C34 C35 C36 -170.8(5) . .
N2 C34 C35 C40 5.3(9) . .
C40 C35 C36 C37 -2.5(8) . .
C34 C35 C36 C37 173.7(5) . .
C35 C36 C37 C38 1.8(8) . .
C35 C36 C37 C41 -177.3(5) . .
C36 C37 C38 C38 178.9(6) . 3_565
C41 C37 C38 C38 -1.9(9) . 3_565
C36 C37 C38 C39 0.6(7) . .
C41 C37 C38 C39 179.7(5) . .
C38 C38 C39 C40 179.5(6) 3_565 .
C37 C38 C39 C40 -2.2(8) . .
C38 C38 C39 C42 0.4(9) 3_565 3_565
C37 C38 C39 C42 178.7(5) . 3_565
C38 C39 C40 C35 1.5(8) . .
C42 C39 C40 C35 -179.5(5) 3_565 .
C36 C35 C40 C39 0.8(8) . .
C34 C35 C40 C39 -175.3(5) . .
C36 C37 C41 C42 -179.9(5) . .
C38 C37 C41 C42 1.0(8) . .
C37 C41 C42 C39 0.3(8) . 3_565
C34 N2 C43 C44 -153.7(5) . .
C34 N2 C43 C48 21.9(8) . .
C48 C43 C44 C45 -3.7(8) . .
N2 C43 C44 C45 172.3(5) . .
C43 C44 C45 C46 1.2(9) . .
C44 C45 C46 C47 2.3(8) . .
C44 C45 C46 C49 -179.4(5) . .
C45 C46 C47 C48 -3.3(8) . .
C49 C46 C47 C48 178.4(5) . .
C46 C47 C48 C43 0.8(9) . .
C44 C43 C48 C47 2.7(8) . .
N2 C43 C48 C47 -172.9(5) . .
C47 C46 C49 C54 46.4(8) . .
C45 C46 C49 C54 -131.9(6) . .
C47 C46 C49 C50 -134.8(5) . .
C45 C46 C49 C50 46.9(8) . .
C54 C49 C50 C51 -0.8(8) . .
C46 C49 C50 C51 -179.7(5) . .
C49 C50 C51 C52 0.5(8) . .
C49 C50 C51 C55 175.7(5) . .
C50 C51 C52 C53 0.3(8) . .
C55 C51 C52 C53 -174.9(5) . .
C51 C52 C53 C54 -0.7(8) . .
C51 C52 C53 C61 173.5(5) . .
C52 C53 C54 C49 0.4(8) . .
C61 C53 C54 C49 -173.8(5) . .
C50 C49 C54 C53 0.4(8) . .
C46 C49 C54 C53 179.2(5) . .
C50 C51 C55 C60 -138.9(5) . .
C52 C51 C55 C60 36.2(7) . .
C50 C51 C55 C56 38.1(8) . .
C52 C51 C55 C56 -146.8(5) . .
C60 C55 C56 C57 -1.8(8) . .
C51 C55 C56 C57 -178.8(5) . .
C55 C56 C57 C58 1.1(8) . .
C56 C57 C58 C59 -0.4(8) . .
C57 C58 C59 C60 0.4(8) . .
C56 C55 C60 C59 1.8(8) . .
C51 C55 C60 C59 178.8(5) . .
C58 C59 C60 C55 -1.1(8) . .
C54 C53 C61 C66 43.7(7) . .
C52 C53 C61 C66 -130.3(5) . .
C54 C53 C61 C62 -140.6(5) . .
C52 C53 C61 C62 45.4(7) . .
C66 C61 C62 C63 0.3(7) . .
C53 C61 C62 C63 -175.5(5) . .
C61 C62 C63 C64 1.3(8) . .
C62 C63 C64 C65 -1.0(8) . .
C63 C64 C65 C66 -0.9(8) . .
C64 C65 C66 C61 2.5(8) . .
C62 C61 C66 C65 -2.2(7) . .
C53 C61 C66 C65 173.7(5) . .
