# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc21rs3q
_database_code_depnum_ccdc_archive 'CCDC 1899683'
loop_
_audit_author_name
_audit_author_address
'Taoyuan Liang'
;South China University of Technology
China
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 N4'
_chemical_formula_weight         440.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   19.74(3)
_cell_length_b                   9.770(14)
_cell_length_c                   28.46(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.263(17)
_cell_angle_gamma                90
_cell_volume                     5149(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1558
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      15.71

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49800
_diffrn_reflns_av_unetI/netI     0.1521
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9377
_reflns_number_gt                3924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9377
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2023
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8885(3) 1.2360(6) 0.0818(2) 0.0801(17) Uani 1 1 d . . . . .
H1 H 0.8580 1.2594 0.0992 0.096 Uiso 1 1 calc R U . . .
C2 C 0.8953(4) 1.3231(6) 0.0461(3) 0.093(2) Uani 1 1 d . . . . .
H2 H 0.8686 1.4038 0.0392 0.112 Uiso 1 1 calc R U . . .
C3 C 0.9403(4) 1.2941(7) 0.0207(2) 0.099(2) Uani 1 1 d . . . . .
H3 H 0.9453 1.3551 -0.0029 0.119 Uiso 1 1 calc R U . . .
C4 C 0.9786(3) 1.1725(6) 0.0303(2) 0.0885(18) Uani 1 1 d . . . . .
H4 H 1.0086 1.1507 0.0125 0.106 Uiso 1 1 calc R U . . .
C5 C 0.9726(3) 1.0843(5) 0.0660(2) 0.0696(15) Uani 1 1 d . . . . .
H5 H 0.9998 1.0043 0.0726 0.084 Uiso 1 1 calc R U . . .
C6 C 0.9266(3) 1.1113(5) 0.0927(2) 0.0600(13) Uani 1 1 d . . . . .
C7 C 0.8843(3) 1.0576(6) 0.1631(2) 0.0763(16) Uani 1 1 d . . . . .
H7 H 0.8417 1.1123 0.1448 0.092 Uiso 1 1 calc R U . . .
C8 C 0.9323(3) 1.1469(6) 0.2048(2) 0.103(2) Uani 1 1 d . . . . .
H8A H 0.9717 1.0935 0.2261 0.154 Uiso 1 1 calc R U . . .
H8B H 0.9048 1.1828 0.2240 0.154 Uiso 1 1 calc R U . . .
H8C H 0.9507 1.2212 0.1907 0.154 Uiso 1 1 calc R U . . .
C9 C 0.8576(3) 0.9346(6) 0.1841(2) 0.106(2) Uani 1 1 d . . . . .
H9A H 0.8243 0.8833 0.1572 0.159 Uiso 1 1 calc R U . . .
H9B H 0.8337 0.9649 0.2064 0.159 Uiso 1 1 calc R U . . .
H9C H 0.8978 0.8775 0.2020 0.159 Uiso 1 1 calc R U . . .
C10 C 0.9668(3) 0.9019(5) 0.13906(17) 0.0517(12) Uani 1 1 d . . . . .
C11 C 1.0370(3) 0.9205(5) 0.17012(17) 0.0566(13) Uani 1 1 d . . . . .
H11 H 1.0519 1.0061 0.1843 0.068 Uiso 1 1 calc R U . . .
C12 C 1.0857(3) 0.8131(5) 0.18059(17) 0.0510(12) Uani 1 1 d . . . . .
C13 C 1.0637(2) 0.6858(5) 0.15864(18) 0.0517(12) Uani 1 1 d . . . . .
C14 C 0.9931(3) 0.6650(5) 0.12670(17) 0.0554(13) Uani 1 1 d . . . . .
H14 H 0.9792 0.5808 0.1111 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9441(3) 0.7710(5) 0.11848(17) 0.0523(12) Uani 1 1 d . . . . .
C16 C 1.1773(3) 0.6814(5) 0.20736(18) 0.0552(13) Uani 1 1 d . . . . .
C17 C 1.2515(2) 0.6291(5) 0.23478(18) 0.0691(15) Uani 1 1 d . . . . .
H17A H 1.2806 0.7014 0.2546 0.104 Uiso 1 1 calc R U . . .
H17B H 1.2728 0.5971 0.2111 0.104 Uiso 1 1 calc R U . . .
H17C H 1.2490 0.5550 0.2563 0.104 Uiso 1 1 calc R U . . .
C18 C 1.1303(3) 0.4602(5) 0.1615(2) 0.0708(15) Uani 1 1 d . . . . .
H18 H 1.1771 0.4263 0.1839 0.085 Uiso 1 1 calc R U . . .
C19 C 1.1323(4) 0.4571(7) 0.1090(2) 0.132(3) Uani 1 1 d . . . . .
H19A H 1.0874 0.4910 0.0861 0.197 Uiso 1 1 calc R U . . .
H19B H 1.1396 0.3648 0.1003 0.197 Uiso 1 1 calc R U . . .
H19C H 1.1712 0.5137 0.1074 0.197 Uiso 1 1 calc R U . . .
C20 C 1.0732(3) 0.3690(5) 0.1687(2) 0.104(2) Uani 1 1 d . . . . .
H20A H 1.0758 0.3732 0.2030 0.157 Uiso 1 1 calc R U . . .
H20B H 1.0810 0.2765 0.1604 0.157 Uiso 1 1 calc R U . . .
H20C H 1.0264 0.3991 0.1473 0.157 Uiso 1 1 calc R U . . .
C21 C 0.8428(3) 0.8094(5) 0.03991(19) 0.0656(14) Uani 1 1 d . . . . .
H21 H 0.8793 0.8777 0.0404 0.079 Uiso 1 1 calc R U . . .
C22 C 0.7738(3) 0.8905(6) 0.0300(2) 0.107(2) Uani 1 1 d . . . . .
H22A H 0.7337 0.8287 0.0230 0.161 Uiso 1 1 calc R U . . .
H22B H 0.7666 0.9496 0.0017 0.161 Uiso 1 1 calc R U . . .
H22C H 0.7773 0.9445 0.0589 0.161 Uiso 1 1 calc R U . . .
C23 C 0.8404(3) 0.7116(6) -0.00252(19) 0.0913(18) Uani 1 1 d . . . . .
H23A H 0.8865 0.6678 0.0051 0.137 Uiso 1 1 calc R U . . .
H23B H 0.8294 0.7621 -0.0332 0.137 Uiso 1 1 calc R U . . .
H23C H 0.8039 0.6436 -0.0061 0.137 Uiso 1 1 calc R U . . .
C24 C 0.8323(3) 0.6437(5) 0.1049(2) 0.0636(14) Uani 1 1 d . . . . .
C25 C 0.7664(3) 0.5936(7) 0.0748(2) 0.0895(18) Uani 1 1 d . . . . .
H25 H 0.7456 0.6263 0.0422 0.107 Uiso 1 1 calc R U . . .
C26 C 0.7308(4) 0.4951(8) 0.0924(3) 0.124(3) Uani 1 1 d . . . . .
H26 H 0.6865 0.4624 0.0711 0.149 Uiso 1 1 calc R U . . .
C27 C 0.7584(4) 0.4444(8) 0.1399(3) 0.115(2) Uani 1 1 d . . . . .
H27 H 0.7334 0.3795 0.1514 0.139 Uiso 1 1 calc R U . . .
C28 C 0.8238(4) 0.4919(7) 0.1700(2) 0.0888(18) Uani 1 1 d . . . . .
H28 H 0.8443 0.4575 0.2023 0.107 Uiso 1 1 calc R U . . .
C29 C 0.8605(3) 0.5910(6) 0.1533(2) 0.0723(15) Uani 1 1 d . . . . .
H29 H 0.9048 0.6227 0.1748 0.087 Uiso 1 1 calc R U . . .
C30 C 0.6415(3) 0.4231(5) 0.93359(19) 0.0650(14) Uani 1 1 d . . . . .
H30 H 0.6631 0.5061 0.9312 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6805(3) 0.3277(6) 0.9686(2) 0.0769(16) Uani 1 1 d . . . . .
H31 H 0.7280 0.3464 0.9885 0.092 Uiso 1 1 calc R U . . .
C32 C 0.6492(4) 0.2058(6) 0.9739(2) 0.0798(17) Uani 1 1 d . . . . .
H32 H 0.6748 0.1415 0.9975 0.096 Uiso 1 1 calc R U . . .
C33 C 0.5794(4) 0.1813(5) 0.9435(2) 0.0716(15) Uani 1 1 d . . . . .
H33 H 0.5575 0.0994 0.9468 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5410(3) 0.2746(5) 0.90835(18) 0.0616(14) Uani 1 1 d . . . . .
H34 H 0.4937 0.2545 0.8883 0.074 Uiso 1 1 calc R U . . .
C35 C 0.5714(3) 0.3989(5) 0.90218(18) 0.0516(12) Uani 1 1 d . . . . .
C36 C 0.4641(3) 0.4570(5) 0.82813(18) 0.0636(14) Uani 1 1 d . . . . .
H36 H 0.4365 0.4007 0.8436 0.076 Uiso 1 1 calc R U . . .
C37 C 0.4776(3) 0.3711(5) 0.78806(19) 0.0863(17) Uani 1 1 d . . . . .
H37A H 0.5005 0.4262 0.7700 0.129 Uiso 1 1 calc R U . . .
H37B H 0.4325 0.3372 0.7654 0.129 Uiso 1 1 calc R U . . .
H37C H 0.5084 0.2955 0.8034 0.129 Uiso 1 1 calc R U . . .
C38 C 0.4183(3) 0.5819(5) 0.8057(2) 0.0906(18) Uani 1 1 d . . . . .
H38A H 0.4111 0.6349 0.8320 0.136 Uiso 1 1 calc R U . . .
H38B H 0.3724 0.5529 0.7826 0.136 Uiso 1 1 calc R U . . .
H38C H 0.4426 0.6367 0.7884 0.136 Uiso 1 1 calc R U . . .
C39 C 0.5720(2) 0.6123(5) 0.85944(17) 0.0503(12) Uani 1 1 d . . . . .
C40 C 0.6173(2) 0.5905(5) 0.83299(17) 0.0543(12) Uani 1 1 d . . . . .
H40 H 0.6208 0.5041 0.8203 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6574(2) 0.6968(5) 0.82552(17) 0.0527(12) Uani 1 1 d . . . . .
C42 C 0.6550(2) 0.8253(5) 0.84570(18) 0.0517(12) Uani 1 1 d . . . . .
C43 C 0.6110(3) 0.8486(5) 0.87352(17) 0.0555(13) Uani 1 1 d . . . . .
H43 H 0.6110 0.9331 0.8885 0.067 Uiso 1 1 calc R U . . .
C44 C 0.5670(2) 0.7437(5) 0.87862(17) 0.0526(12) Uani 1 1 d . . . . .
C45 C 0.7271(3) 0.8258(5) 0.80087(19) 0.0612(14) Uani 1 1 d . . . . .
C46 C 0.7753(3) 0.8769(5) 0.7750(2) 0.0847(18) Uani 1 1 d . . . . .
H46A H 0.7867 0.8036 0.7565 0.127 Uiso 1 1 calc R U . . .
H46B H 0.8190 0.9114 0.7993 0.127 Uiso 1 1 calc R U . . .
H46C H 0.7516 0.9490 0.7524 0.127 Uiso 1 1 calc R U . . .
C47 C 0.7238(3) 1.0494(5) 0.8447(2) 0.0764(16) Uani 1 1 d . . . . .
H47 H 0.7477 1.0810 0.8217 0.092 Uiso 1 1 calc R U . . .
C48 C 0.7796(4) 1.0533(7) 0.8962(2) 0.127(3) Uani 1 1 d . . . . .
H48A H 0.7573 1.0319 0.9204 0.190 Uiso 1 1 calc R U . . .
H48B H 0.8005 1.1431 0.9027 0.190 Uiso 1 1 calc R U . . .
H48C H 0.8166 0.9874 0.8985 0.190 Uiso 1 1 calc R U . . .
C49 C 0.6619(3) 1.1448(5) 0.8383(2) 0.095(2) Uani 1 1 d . . . . .
H49A H 0.6240 1.1259 0.8071 0.142 Uiso 1 1 calc R U . . .
H49B H 0.6779 1.2376 0.8384 0.142 Uiso 1 1 calc R U . . .
H49C H 0.6440 1.1320 0.8654 0.142 Uiso 1 1 calc R U . . .
C50 C 0.4519(3) 0.9299(5) 0.8356(2) 0.0643(14) Uani 1 1 d . . . . .
H50 H 0.4782 0.8962 0.8166 0.077 Uiso 1 1 calc R U . . .
C51 C 0.4020(3) 1.0302(6) 0.8157(2) 0.0755(16) Uani 1 1 d . . . . .
H51 H 0.3958 1.0640 0.7839 0.091 Uiso 1 1 calc R U . . .
C52 C 0.3609(3) 1.0819(6) 0.8417(3) 0.0867(18) Uani 1 1 d . . . . .
H52 H 0.3269 1.1501 0.8280 0.104 Uiso 1 1 calc R U . . .
C53 C 0.3712(3) 1.0307(7) 0.8879(3) 0.0896(19) Uani 1 1 d . . . . .
H53 H 0.3437 1.0646 0.9060 0.107 Uiso 1 1 calc R U . . .
C54 C 0.4215(3) 0.9295(6) 0.9086(2) 0.0741(16) Uani 1 1 d . . . . .
H54 H 0.4266 0.8959 0.9403 0.089 Uiso 1 1 calc R U . . .
C55 C 0.4648(3) 0.8761(5) 0.88320(19) 0.0564(13) Uani 1 1 d . . . . .
C56 C 0.5252(3) 0.7006(5) 0.94973(18) 0.0677(14) Uani 1 1 d . . . . .
H56 H 0.5595 0.6268 0.9512 0.081 Uiso 1 1 calc R U . . .
C57 C 0.5620(3) 0.7865(6) 0.99510(19) 0.0918(18) Uani 1 1 d . . . . .
H57A H 0.6040 0.8288 0.9918 0.138 Uiso 1 1 calc R U . . .
H57B H 0.5762 0.7297 1.0244 0.138 Uiso 1 1 calc R U . . .
H57C H 0.5294 0.8560 0.9981 0.138 Uiso 1 1 calc R U . . .
C58 C 0.4578(3) 0.6281(5) 0.95030(18) 0.0799(16) Uani 1 1 d . . . . .
H58A H 0.4175 0.6896 0.9389 0.120 Uiso 1 1 calc R U . . .
H58B H 0.4644 0.5987 0.9838 0.120 Uiso 1 1 calc R U . . .
H58C H 0.4488 0.5500 0.9285 0.120 Uiso 1 1 calc R U . . .
N1 N 0.91804(19) 1.0158(4) 0.12667(15) 0.0597(11) Uani 1 1 d . . . . .
N2 N 0.8700(2) 0.7451(4) 0.08923(15) 0.0601(11) Uani 1 1 d . . . . .
N3 N 1.1235(2) 0.6020(4) 0.17623(13) 0.0515(10) Uani 1 1 d . . . . .
N4 N 1.1575(2) 0.8079(4) 0.21138(14) 0.0576(10) Uani 1 1 d . . . . .
N5 N 0.7008(2) 0.9072(4) 0.83038(15) 0.0603(11) Uani 1 1 d . . . . .
N6 N 0.7027(2) 0.6994(4) 0.79735(15) 0.0620(11) Uani 1 1 d . . . . .
N7 N 0.5153(2) 0.7712(4) 0.90212(14) 0.0567(11) Uani 1 1 d . . . . .
N8 N 0.5314(2) 0.4977(4) 0.86812(14) 0.0546(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.367(7) . ?
C1 C6 1.409(7) . ?
C2 C3 1.354(8) . ?
C3 C4 1.383(8) . ?
C4 C5 1.367(7) . ?
C5 C6 1.395(7) . ?
C6 N1 1.396(6) . ?
C7 N1 1.471(6) . ?
C7 C8 1.512(7) . ?
C7 C9 1.516(7) . ?
C10 C11 1.373(6) . ?
C10 C15 1.414(6) . ?
C10 N1 1.433(5) . ?
C11 C12 1.385(6) . ?
C12 N4 1.385(6) . ?
C12 C13 1.392(6) . ?
C13 N3 1.381(5) . ?
C13 C14 1.389(6) . ?
C14 C15 1.381(6) . ?
C15 N2 1.433(6) . ?
C16 N4 1.313(6) . ?
C16 N3 1.365(5) . ?
C16 C17 1.491(6) . ?
C18 N3 1.466(6) . ?
C18 C20 1.506(7) . ?
C18 C19 1.508(7) . ?
C21 N2 1.460(6) . ?
C21 C22 1.516(7) . ?
C21 C23 1.528(6) . ?
C24 C25 1.377(7) . ?
C24 C29 1.393(7) . ?
C24 N2 1.400(6) . ?
C25 C26 1.384(8) . ?
C26 C27 1.365(9) . ?
C27 C28 1.360(8) . ?
C28 C29 1.388(7) . ?
C30 C35 1.382(6) . ?
C30 C31 1.386(6) . ?
C31 C32 1.374(7) . ?
C32 C33 1.371(7) . ?
C33 C34 1.371(7) . ?
C34 C35 1.392(6) . ?
C35 N8 1.402(6) . ?
C36 N8 1.473(5) . ?
C36 C37 1.512(6) . ?
C36 C38 1.520(6) . ?
C39 C40 1.371(6) . ?
C39 C44 1.412(6) . ?
C39 N8 1.447(5) . ?
C40 C41 1.366(6) . ?
C41 C42 1.388(6) . ?
C41 N6 1.394(6) . ?
C42 C43 1.381(6) . ?
C42 N5 1.386(5) . ?
C43 C44 1.383(6) . ?
C44 N7 1.427(6) . ?
C45 N6 1.316(6) . ?
C45 N5 1.381(6) . ?
C45 C46 1.478(6) . ?
C47 N5 1.475(6) . ?
C47 C49 1.497(7) . ?
C47 C48 1.499(7) . ?
C50 C51 1.365(6) . ?
C50 C55 1.393(6) . ?
C51 C52 1.370(7) . ?
C52 C53 1.354(7) . ?
C53 C54 1.381(7) . ?
C54 C55 1.399(6) . ?
C55 N7 1.400(6) . ?
C56 N7 1.472(6) . ?
C56 C57 1.500(6) . ?
C56 C58 1.512(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.3(6) . . ?
C3 C2 C1 121.1(6) . . ?
C2 C3 C4 119.2(6) . . ?
C5 C4 C3 120.4(6) . . ?
C4 C5 C6 121.6(5) . . ?
C5 C6 N1 120.6(5) . . ?
C5 C6 C1 116.2(5) . . ?
N1 C6 C1 123.1(5) . . ?
N1 C7 C8 113.6(5) . . ?
N1 C7 C9 111.2(4) . . ?
C8 C7 C9 110.9(5) . . ?
C11 C10 C15 119.4(4) . . ?
C11 C10 N1 119.8(4) . . ?
C15 C10 N1 120.8(4) . . ?
C10 C11 C12 120.6(4) . . ?
N4 C12 C11 130.3(5) . . ?
N4 C12 C13 110.1(4) . . ?
C11 C12 C13 119.6(5) . . ?
N3 C13 C14 133.5(5) . . ?
N3 C13 C12 105.7(4) . . ?
C14 C13 C12 120.7(4) . . ?
C15 C14 C13 119.1(4) . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 N2 118.8(4) . . ?
C10 C15 N2 120.9(4) . . ?
N4 C16 N3 113.8(4) . . ?
N4 C16 C17 123.1(5) . . ?
N3 C16 C17 123.2(4) . . ?
N3 C18 C20 112.0(4) . . ?
N3 C18 C19 109.7(5) . . ?
C20 C18 C19 113.6(5) . . ?
N2 C21 C22 114.3(4) . . ?
N2 C21 C23 113.0(4) . . ?
C22 C21 C23 113.6(4) . . ?
C25 C24 C29 116.8(5) . . ?
C25 C24 N2 123.0(5) . . ?
C29 C24 N2 120.1(5) . . ?
C24 C25 C26 120.8(6) . . ?
C27 C26 C25 122.2(7) . . ?
C28 C27 C26 117.8(7) . . ?
C27 C28 C29 121.1(6) . . ?
C28 C29 C24 121.3(6) . . ?
C35 C30 C31 122.2(5) . . ?
C32 C31 C30 120.1(5) . . ?
C33 C32 C31 118.3(5) . . ?
C34 C33 C32 121.7(5) . . ?
C33 C34 C35 121.2(5) . . ?
C30 C35 C34 116.5(5) . . ?
C30 C35 N8 121.8(4) . . ?
C34 C35 N8 121.5(5) . . ?
N8 C36 C37 112.6(4) . . ?
N8 C36 C38 110.7(4) . . ?
C37 C36 C38 111.3(4) . . ?
C40 C39 C44 120.0(4) . . ?
C40 C39 N8 118.6(4) . . ?
C44 C39 N8 121.4(4) . . ?
C41 C40 C39 119.4(4) . . ?
C40 C41 C42 121.3(5) . . ?
C40 C41 N6 128.7(5) . . ?
C42 C41 N6 110.0(4) . . ?
C43 C42 N5 133.9(4) . . ?
C43 C42 C41 120.2(4) . . ?
N5 C42 C41 105.8(4) . . ?
C42 C43 C44 118.7(4) . . ?
C43 C44 C39 120.2(4) . . ?
C43 C44 N7 119.1(4) . . ?
C39 C44 N7 120.7(4) . . ?
N6 C45 N5 112.5(4) . . ?
N6 C45 C46 124.1(5) . . ?
N5 C45 C46 123.4(5) . . ?
N5 C47 C49 113.1(5) . . ?
N5 C47 C48 110.2(5) . . ?
C49 C47 C48 113.3(5) . . ?
C51 C50 C55 122.5(5) . . ?
C50 C51 C52 121.2(6) . . ?
C53 C52 C51 118.1(6) . . ?
C52 C53 C54 121.6(6) . . ?
C53 C54 C55 121.6(5) . . ?
C50 C55 C54 115.1(5) . . ?
C50 C55 N7 121.1(5) . . ?
C54 C55 N7 123.7(5) . . ?
N7 C56 C57 113.6(4) . . ?
N7 C56 C58 113.1(4) . . ?
C57 C56 C58 114.7(4) . . ?
C6 N1 C10 117.2(4) . . ?
C6 N1 C7 119.8(4) . . ?
C10 N1 C7 118.1(4) . . ?
C24 N2 C15 119.2(4) . . ?
C24 N2 C21 123.5(4) . . ?
C15 N2 C21 116.4(4) . . ?
C16 N3 C13 105.9(4) . . ?
C16 N3 C18 126.5(4) . . ?
C13 N3 C18 127.4(4) . . ?
C16 N4 C12 104.5(4) . . ?
C45 N5 C42 106.4(4) . . ?
C45 N5 C47 124.5(4) . . ?
C42 N5 C47 129.0(4) . . ?
C45 N6 C41 105.3(4) . . ?
C55 N7 C44 119.2(4) . . ?
C55 N7 C56 123.2(4) . . ?
C44 N7 C56 117.0(4) . . ?
C35 N8 C39 116.0(4) . . ?
C35 N8 C36 119.3(4) . . ?
C39 N8 C36 118.8(4) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(9) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C2 C3 C4 C5 -1.7(9) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 N1 176.0(4) . . . . ?
C4 C5 C6 C1 -1.7(7) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
C2 C1 C6 N1 -176.1(5) . . . . ?
C15 C10 C11 C12 1.2(7) . . . . ?
N1 C10 C11 C12 -176.9(4) . . . . ?
C10 C11 C12 N4 -178.2(4) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
N4 C12 C13 N3 -0.5(5) . . . . ?
C11 C12 C13 N3 -180.0(4) . . . . ?
N4 C12 C13 C14 179.0(4) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
N3 C13 C14 C15 176.6(5) . . . . ?
C12 C13 C14 C15 -2.6(7) . . . . ?
C13 C14 C15 C10 5.1(7) . . . . ?
C13 C14 C15 N2 -174.3(4) . . . . ?
C11 C10 C15 C14 -4.4(7) . . . . ?
N1 C10 C15 C14 173.7(4) . . . . ?
C11 C10 C15 N2 174.9(4) . . . . ?
N1 C10 C15 N2 -7.0(7) . . . . ?
C29 C24 C25 C26 -0.2(8) . . . . ?
N2 C24 C25 C26 -178.8(5) . . . . ?
C24 C25 C26 C27 0.6(11) . . . . ?
C25 C26 C27 C28 -1.2(12) . . . . ?
C26 C27 C28 C29 1.4(10) . . . . ?
C27 C28 C29 C24 -1.0(9) . . . . ?
C25 C24 C29 C28 0.4(8) . . . . ?
N2 C24 C29 C28 179.0(5) . . . . ?
C35 C30 C31 C32 -1.8(8) . . . . ?
C30 C31 C32 C33 0.7(8) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C32 C33 C34 C35 -0.3(8) . . . . ?
C31 C30 C35 C34 1.8(7) . . . . ?
C31 C30 C35 N8 177.7(4) . . . . ?
C33 C34 C35 C30 -0.7(7) . . . . ?
C33 C34 C35 N8 -176.7(4) . . . . ?
C44 C39 C40 C41 0.0(7) . . . . ?
N8 C39 C40 C41 -178.4(4) . . . . ?
C39 C40 C41 C42 2.3(7) . . . . ?
C39 C40 C41 N6 -175.5(4) . . . . ?
C40 C41 C42 C43 -0.7(7) . . . . ?
N6 C41 C42 C43 177.4(4) . . . . ?
C40 C41 C42 N5 -179.3(4) . . . . ?
N6 C41 C42 N5 -1.1(5) . . . . ?
N5 C42 C43 C44 174.9(5) . . . . ?
C41 C42 C43 C44 -3.2(7) . . . . ?
C42 C43 C44 C39 5.6(7) . . . . ?
C42 C43 C44 N7 -172.6(4) . . . . ?
C40 C39 C44 C43 -4.0(7) . . . . ?
N8 C39 C44 C43 174.4(4) . . . . ?
C40 C39 C44 N7 174.1(4) . . . . ?
N8 C39 C44 N7 -7.5(7) . . . . ?
C55 C50 C51 C52 -1.1(8) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
C51 C52 C53 C54 0.0(9) . . . . ?
C52 C53 C54 C55 0.8(9) . . . . ?
C51 C50 C55 C54 1.8(7) . . . . ?
C51 C50 C55 N7 178.6(4) . . . . ?
C53 C54 C55 C50 -1.7(7) . . . . ?
C53 C54 C55 N7 -178.4(5) . . . . ?
C5 C6 N1 C10 10.3(7) . . . . ?
C1 C6 N1 C10 -172.2(5) . . . . ?
C5 C6 N1 C7 165.1(5) . . . . ?
C1 C6 N1 C7 -17.4(7) . . . . ?
C11 C10 N1 C6 74.4(6) . . . . ?
C15 C10 N1 C6 -103.7(5) . . . . ?
C11 C10 N1 C7 -80.8(6) . . . . ?
C15 C10 N1 C7 101.1(5) . . . . ?
C8 C7 N1 C6 -72.9(6) . . . . ?
C9 C7 N1 C6 161.1(5) . . . . ?
C8 C7 N1 C10 81.6(6) . . . . ?
C9 C7 N1 C10 -44.3(6) . . . . ?
C25 C24 N2 C15 -167.1(5) . . . . ?
C29 C24 N2 C15 14.4(7) . . . . ?
C25 C24 N2 C21 1.0(7) . . . . ?
C29 C24 N2 C21 -177.5(4) . . . . ?
C14 C15 N2 C24 58.5(6) . . . . ?
C10 C15 N2 C24 -120.9(5) . . . . ?
C14 C15 N2 C21 -110.4(5) . . . . ?
C10 C15 N2 C21 70.2(6) . . . . ?
C22 C21 N2 C24 63.5(6) . . . . ?
C23 C21 N2 C24 -68.6(6) . . . . ?
C22 C21 N2 C15 -128.1(5) . . . . ?
C23 C21 N2 C15 99.8(5) . . . . ?
N4 C16 N3 C13 0.1(5) . . . . ?
C17 C16 N3 C13 179.4(4) . . . . ?
N4 C16 N3 C18 175.5(4) . . . . ?
C17 C16 N3 C18 -5.2(7) . . . . ?
C14 C13 N3 C16 -179.1(5) . . . . ?
C12 C13 N3 C16 0.2(5) . . . . ?
C14 C13 N3 C18 5.5(8) . . . . ?
C12 C13 N3 C18 -175.2(4) . . . . ?
C20 C18 N3 C16 129.8(5) . . . . ?
C19 C18 N3 C16 -103.2(6) . . . . ?
C20 C18 N3 C13 -55.8(6) . . . . ?
C19 C18 N3 C13 71.3(6) . . . . ?
N3 C16 N4 C12 -0.3(5) . . . . ?
C17 C16 N4 C12 -179.6(4) . . . . ?
C11 C12 N4 C16 179.9(5) . . . . ?
C13 C12 N4 C16 0.5(5) . . . . ?
N6 C45 N5 C42 -1.3(5) . . . . ?
C46 C45 N5 C42 176.9(4) . . . . ?
N6 C45 N5 C47 174.2(4) . . . . ?
C46 C45 N5 C47 -7.5(8) . . . . ?
C43 C42 N5 C45 -176.8(5) . . . . ?
C41 C42 N5 C45 1.5(5) . . . . ?
C43 C42 N5 C47 7.9(8) . . . . ?
C41 C42 N5 C47 -173.9(5) . . . . ?
C49 C47 N5 C45 133.8(5) . . . . ?
C48 C47 N5 C45 -98.2(6) . . . . ?
C49 C47 N5 C42 -51.6(7) . . . . ?
C48 C47 N5 C42 76.3(7) . . . . ?
N5 C45 N6 C41 0.6(5) . . . . ?
C46 C45 N6 C41 -177.6(5) . . . . ?
C40 C41 N6 C45 178.3(5) . . . . ?
C42 C41 N6 C45 0.3(5) . . . . ?
C50 C55 N7 C44 16.5(6) . . . . ?
C54 C55 N7 C44 -167.0(4) . . . . ?
C50 C55 N7 C56 -173.0(4) . . . . ?
C54 C55 N7 C56 3.5(7) . . . . ?
C43 C44 N7 C55 55.6(6) . . . . ?
C39 C44 N7 C55 -122.5(5) . . . . ?
C43 C44 N7 C56 -115.5(5) . . . . ?
C39 C44 N7 C56 66.4(6) . . . . ?
C57 C56 N7 C55 -72.6(6) . . . . ?
C58 C56 N7 C55 60.5(6) . . . . ?
C57 C56 N7 C44 98.1(5) . . . . ?
C58 C56 N7 C44 -128.8(5) . . . . ?
C30 C35 N8 C39 13.7(6) . . . . ?
C34 C35 N8 C39 -170.5(4) . . . . ?
C30 C35 N8 C36 166.3(4) . . . . ?
C34 C35 N8 C36 -17.9(6) . . . . ?
C40 C39 N8 C35 71.1(5) . . . . ?
C44 C39 N8 C35 -107.4(5) . . . . ?
C40 C39 N8 C36 -81.7(5) . . . . ?
C44 C39 N8 C36 99.9(5) . . . . ?
C37 C36 N8 C35 -71.6(5) . . . . ?
C38 C36 N8 C35 163.0(4) . . . . ?
C37 C36 N8 C39 80.2(5) . . . . ?
C38 C36 N8 C39 -45.1(6) . . . . ?

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.039

