# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Lipr-n4
_database_code_depnum_ccdc_archive 'CCDC 1957505'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-12-30 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            'C32 H46 N4'
_chemical_formula_weight         486.73

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.030(4)
_cell_length_b                   12.557(4)
_cell_length_c                   13.499(5)
_cell_angle_alpha                66.078(4)
_cell_angle_beta                 84.299(5)
_cell_angle_gamma                82.021(5)
_cell_volume                     1537.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4146
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.95

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   0.6224
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.062
_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  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            9657
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.785
_diffrn_reflns_theta_max         24.970
_diffrn_reflns_theta_full        24.970
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5212
_reflns_number_gt                3705
_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5212
_refine_ls_number_parameters     337
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.007
_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
C9 C 1.1656(2) 0.4098(2) 0.3419(2) 0.0450(6) Uani 1 1 d . . . . .
C21 C 0.3313(3) 0.1132(2) 0.1450(2) 0.0499(6) Uani 1 1 d . . . . .
C14 C 1.2051(3) 0.5190(2) 0.2738(2) 0.0484(6) Uani 1 1 d . . . . .
C5 C 0.5965(2) 0.2261(2) 0.2368(2) 0.0442(6) Uani 1 1 d . . . . .
C6 C 0.5316(2) 0.1540(2) 0.1941(2) 0.0440(6) Uani 1 1 d . . . . .
C1 C 0.9645(2) 0.3479(2) 0.3163(2) 0.0444(6) Uani 1 1 d . . . . .
C11 C 1.2936(3) 0.4068(3) 0.4839(2) 0.0612(8) Uani 1 1 d . . . . .
H11 H 1.3248 0.3695 0.5536 0.073 Uiso 1 1 calc R U . . .
C2 C 0.8995(2) 0.2846(2) 0.2641(2) 0.0439(6) Uani 1 1 d . . . . .
C13 C 1.2862(3) 0.5717(3) 0.3148(2) 0.0594(7) Uani 1 1 d . . . . .
H13 H 1.3107 0.6460 0.2715 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6189(3) 0.0654(3) 0.1620(3) 0.0639(8) Uani 1 1 d . . . . .
H8A H 0.5636 0.0146 0.1517 0.096 Uiso 1 1 calc R U . . .
H8B H 0.6802 0.0200 0.2181 0.096 Uiso 1 1 calc R U . . .
H8C H 0.6691 0.1048 0.0956 0.096 Uiso 1 1 calc R U . . .
C3 C 0.8770(3) 0.3995(3) 0.3858(3) 0.0691(9) Uani 1 1 d . . . . .
H3A H 0.9286 0.4449 0.4072 0.104 Uiso 1 1 calc R U . . .
H3B H 0.8440 0.3376 0.4492 0.104 Uiso 1 1 calc R U . . .
H3C H 0.8023 0.4491 0.3455 0.104 Uiso 1 1 calc R U . . .
C25 C 0.2297(3) 0.1031(3) -0.0038(3) 0.0635(8) Uani 1 1 d . . . . .
H25 H 0.2144 0.1322 -0.0774 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2740(3) 0.0135(3) 0.2171(2) 0.0589(7) Uani 1 1 d . . . . .
C18 C 1.1609(3) 0.5807(3) 0.1575(2) 0.0579(7) Uani 1 1 d . U . . .
H18 H 1.1225 0.5236 0.1393 0.069 Uiso 1 1 calc R U . . .
C10 C 1.2097(3) 0.3504(2) 0.4482(2) 0.0530(7) Uani 1 1 d . . . . .
C26 C 0.3092(3) 0.1610(3) 0.0332(2) 0.0544(7) Uani 1 1 d . . . . .
C12 C 1.3308(3) 0.5149(3) 0.4189(3) 0.0628(8) Uani 1 1 d . . . . .
H12 H 1.3862 0.5505 0.4448 0.075 Uiso 1 1 calc R U . . .
C23 C 0.1953(3) -0.0400(3) 0.1745(3) 0.0724(9) Uani 1 1 d . . . . .
H23 H 0.1569 -0.1071 0.2209 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9755(3) 0.2568(3) 0.1761(3) 0.0781(10) Uani 1 1 d . . . . .
H4A H 0.9386 0.1938 0.1689 0.117 Uiso 1 1 calc R U . . .
H4B H 1.0685 0.2338 0.1933 0.117 Uiso 1 1 calc R U . . .
H4C H 0.9685 0.3248 0.1090 0.117 Uiso 1 1 calc R U . . .
C15 C 1.1752(4) 0.2286(3) 0.5211(2) 0.0730(9) Uani 1 1 d . . . . .
H15 H 1.1045 0.2097 0.4877 0.088 Uiso 1 1 calc R U . . .
C27 C 0.2931(4) -0.0371(3) 0.3388(3) 0.0776(10) Uani 1 1 d . . . . .
H27 H 0.3579 0.0066 0.3523 0.093 Uiso 1 1 calc R U . . .
C24 C 0.1736(3) 0.0042(3) 0.0660(3) 0.0706(9) Uani 1 1 d . . . . .
H24 H 0.1208 -0.0328 0.0395 0.085 Uiso 1 1 calc R U . . .
C30 C 0.3667(3) 0.2726(3) -0.0431(3) 0.0710(9) Uani 1 1 d . . . . .
H30 H 0.4536 0.2719 -0.0154 0.085 Uiso 1 1 calc R U . . .
C7 C 0.5150(3) 0.3249(3) 0.2547(3) 0.0809(11) Uani 1 1 d . . . . .
H7A H 0.5494 0.3353 0.3136 0.121 Uiso 1 1 calc R U . . .
H7B H 0.4229 0.3083 0.2719 0.121 Uiso 1 1 calc R U . . .
H7C H 0.5196 0.3952 0.1900 0.121 Uiso 1 1 calc R U . . .
C29 C 0.1589(5) -0.0204(4) 0.3998(3) 0.1151(15) Uani 1 1 d . . . . .
H29A H 0.1250 0.0611 0.3718 0.173 Uiso 1 1 calc R U . . .
H29B H 0.1735 -0.0472 0.4757 0.173 Uiso 1 1 calc R U . . .
H29C H 0.0946 -0.0647 0.3898 0.173 Uiso 1 1 calc R U . . .
C28 C 0.3486(5) -0.1657(4) 0.3826(3) 0.1088(14) Uani 1 1 d . . . . .
H28A H 0.2848 -0.2109 0.3733 0.163 Uiso 1 1 calc R U . . .
H28B H 0.3642 -0.1923 0.4584 0.163 Uiso 1 1 calc R U . . .
H28C H 0.4319 -0.1752 0.3439 0.163 Uiso 1 1 calc R U . . .
C16 C 1.1223(5) 0.2193(4) 0.6338(3) 0.1142(16) Uani 1 1 d . . . . .
H16A H 1.1915 0.2340 0.6694 0.171 Uiso 1 1 calc R U . . .
H16B H 1.0968 0.1420 0.6754 0.171 Uiso 1 1 calc R U . . .
H16C H 1.0453 0.2760 0.6274 0.171 Uiso 1 1 calc R U . . .
C20 C 1.2769(5) 0.6251(5) 0.0768(3) 0.149(2) Uani 1 1 d . . . . .
H20A H 1.2489 0.6462 0.0047 0.223 Uiso 1 1 calc R U . . .
H20B H 1.3513 0.5647 0.0918 0.223 Uiso 1 1 calc R U . . .
H20C H 1.3040 0.6926 0.0827 0.223 Uiso 1 1 calc R U . . .
C32 C 0.3946(5) 0.2827(5) -0.1578(3) 0.134(2) Uani 1 1 d . . . . .
H32A H 0.4568 0.2176 -0.1585 0.202 Uiso 1 1 calc R U . . .
H32B H 0.4329 0.3545 -0.2003 0.202 Uiso 1 1 calc R U . . .
H32C H 0.3119 0.2825 -0.1880 0.202 Uiso 1 1 calc R U . . .
C17 C 1.2991(5) 0.1390(3) 0.5296(4) 0.1129(15) Uani 1 1 d . . . . .
H17A H 1.3333 0.1474 0.4581 0.169 Uiso 1 1 calc R U . . .
H17B H 1.2739 0.0612 0.5691 0.169 Uiso 1 1 calc R U . . .
H17C H 1.3675 0.1523 0.5669 0.169 Uiso 1 1 calc R U . . .
C31 C 0.2781(6) 0.3800(4) -0.0392(5) 0.147(2) Uani 1 1 d . . . . .
H31A H 0.1937 0.3873 -0.0705 0.221 Uiso 1 1 calc R U . . .
H31B H 0.3228 0.4488 -0.0795 0.221 Uiso 1 1 calc R U . . .
H31C H 0.2622 0.3715 0.0348 0.221 Uiso 1 1 calc R U . . .
C19 C 1.0561(5) 0.6788(5) 0.1447(4) 0.139(2) Uani 1 1 d . . . . .
H19A H 1.0952 0.7421 0.1494 0.209 Uiso 1 1 calc R U . . .
H19B H 0.9870 0.6536 0.2011 0.209 Uiso 1 1 calc R U . . .
H19C H 1.0176 0.7049 0.0753 0.209 Uiso 1 1 calc R U . . .
N2 N 0.7794(2) 0.2616(2) 0.29921(18) 0.0536(6) Uani 1 1 d . . . . .
N3 N 0.7219(2) 0.1962(2) 0.25447(19) 0.0539(6) Uani 1 1 d . . . . .
N4 N 0.4043(2) 0.17559(19) 0.18594(18) 0.0499(5) Uani 1 1 d . . . . .
N1 N 1.0905(2) 0.35255(19) 0.29682(17) 0.0461(5) 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
C9 C14 1.392(4) . ?
C9 C10 1.406(4) . ?
C9 N1 1.432(3) . ?
C21 C22 1.395(4) . ?
C21 C26 1.408(4) . ?
C21 N4 1.430(3) . ?
C14 C13 1.393(3) . ?
C14 C18 1.523(4) . ?
C5 N3 1.279(3) . ?
C5 C7 1.479(4) . ?
C5 C6 1.496(3) . ?
C6 N4 1.274(3) . ?
C6 C8 1.496(4) . ?
C1 N1 1.269(3) . ?
C1 C3 1.497(4) . ?
C1 C2 1.498(3) . ?
C11 C12 1.365(4) . ?
C11 C10 1.401(4) . ?
C11 H11 0.9300 . ?
C2 N2 1.277(3) . ?
C2 C4 1.483(4) . ?
C13 C12 1.381(4) . ?
C13 H13 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C25 C24 1.373(4) . ?
C25 C26 1.396(4) . ?
C25 H25 0.9300 . ?
C22 C23 1.398(4) . ?
C22 C27 1.523(4) . ?
C18 C19 1.469(5) . ?
C18 C20 1.512(5) . ?
C18 H18 0.9800 . ?
C10 C15 1.512(4) . ?
C26 C30 1.514(4) . ?
C12 H12 0.9300 . ?
C23 C24 1.368(4) . ?
C23 H23 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C15 C16 1.523(5) . ?
C15 C17 1.536(5) . ?
C15 H15 0.9800 . ?
C27 C28 1.519(5) . ?
C27 C29 1.541(6) . ?
C27 H27 0.9800 . ?
C24 H24 0.9300 . ?
C30 C32 1.502(5) . ?
C30 C31 1.525(6) . ?
C30 H30 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N2 N3 1.405(3) . ?

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
C14 C9 C10 121.8(2) . . ?
C14 C9 N1 117.9(2) . . ?
C10 C9 N1 120.0(2) . . ?
C22 C21 C26 121.8(2) . . ?
C22 C21 N4 119.6(2) . . ?
C26 C21 N4 118.3(2) . . ?
C9 C14 C13 118.4(2) . . ?
C9 C14 C18 121.4(2) . . ?
C13 C14 C18 120.3(3) . . ?
N3 C5 C7 125.0(2) . . ?
N3 C5 C6 115.6(2) . . ?
C7 C5 C6 119.4(2) . . ?
N4 C6 C8 125.1(2) . . ?
N4 C6 C5 116.2(2) . . ?
C8 C6 C5 118.7(2) . . ?
N1 C1 C3 126.1(2) . . ?
N1 C1 C2 116.0(2) . . ?
C3 C1 C2 118.0(2) . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
N2 C2 C4 125.6(2) . . ?
N2 C2 C1 115.6(2) . . ?
C4 C2 C1 118.8(2) . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 C27 122.5(2) . . ?
C23 C22 C27 119.7(3) . . ?
C19 C18 C20 108.9(4) . . ?
C19 C18 C14 111.9(3) . . ?
C20 C18 C14 112.6(3) . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C14 C18 H18 107.7 . . ?
C11 C10 C9 117.2(3) . . ?
C11 C10 C15 120.1(3) . . ?
C9 C10 C15 122.7(2) . . ?
C25 C26 C21 117.4(3) . . ?
C25 C26 C30 121.5(3) . . ?
C21 C26 C30 121.1(2) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C15 C16 112.6(3) . . ?
C10 C15 C17 109.9(3) . . ?
C16 C15 C17 110.2(3) . . ?
C10 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C28 C27 C22 112.6(3) . . ?
C28 C27 C29 110.1(3) . . ?
C22 C27 C29 110.2(3) . . ?
C28 C27 H27 107.9 . . ?
C22 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C32 C30 C26 114.7(3) . . ?
C32 C30 C31 111.2(4) . . ?
C26 C30 C31 110.8(3) . . ?
C32 C30 H30 106.6 . . ?
C26 C30 H30 106.6 . . ?
C31 C30 H30 106.6 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 N2 N3 115.2(2) . . ?
C5 N3 N2 114.7(2) . . ?
C6 N4 C21 121.3(2) . . ?
C1 N1 C9 121.9(2) . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_15_a
_database_code_depnum_ccdc_archive 'CCDC 1961896'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-12-30 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            'C57 H80 N4'
_chemical_formula_weight         821.25

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.4092(9)
_cell_length_b                   9.5095(9)
_cell_length_c                   17.0073(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.349(3)
_cell_angle_gamma                90
_cell_volume                     2518.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5944
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   0.4713
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.989
_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      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            10737
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2214
_reflns_number_gt                1603
_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+10.3302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2214
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.2736(2) 0.6961(3) 0.48248(18) 0.0434(9) Uani 1 1 d . . . . .
C2 C 0.2890(2) 0.5541(4) 0.5236(2) 0.0495(9) Uani 1 1 d . . . . .
H2A H 0.3248 0.4973 0.4993 0.074 Uiso 1 1 calc R U . . .
H2B H 0.2339 0.5067 0.5153 0.074 Uiso 1 1 calc R U . . .
H2C H 0.3183 0.5659 0.5831 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5000 0.4167(8) 0.2500 0.0273(18) Uani 0.5 2 d S T P . .
H3A H 0.4654 0.3546 0.2052 0.033 Uiso 0.5 1 calc R U P . .
H3B H 0.5346 0.3546 0.2948 0.033 Uiso 0.5 1 calc R U P . .
C4 C 0.3397(3) 0.6450(3) 0.38021(18) 0.0484(10) Uani 1 1 d . . . . .
C5 C 0.4264(3) 0.6779(3) 0.39082(18) 0.0469(9) Uani 1 1 d . . . . .
C6 C 0.4695(3) 0.6055(4) 0.3445(2) 0.0602(12) Uani 1 1 d . . . . .
H6 H 0.5280 0.6272 0.3523 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4300(4) 0.5038(4) 0.2880(2) 0.0832(18) Uani 1 1 d . . . . .
C8 C 0.3454(4) 0.4723(4) 0.2784(2) 0.0862(19) Uani 1 1 d . . . . .
H8 H 0.3179 0.4018 0.2396 0.103 Uiso 1 1 calc R U . . .
C9 C 0.2974(3) 0.5407(4) 0.3239(2) 0.0648(13) Uani 1 1 d . . . . .
C10 C 0.2044(4) 0.5017(5) 0.3107(2) 0.0828(16) Uani 1 1 d . . . . .
H10 H 0.1841 0.5512 0.3529 0.099 Uiso 1 1 calc R U . . .
C11 C 0.1481(4) 0.5457(7) 0.2242(3) 0.138(3) Uani 1 1 d . . . . .
H11A H 0.1483 0.6485 0.2196 0.208 Uiso 1 1 calc R U . . .
H11B H 0.0892 0.5128 0.2150 0.208 Uiso 1 1 calc R U . . .
H11C H 0.1707 0.5042 0.1825 0.208 Uiso 1 1 calc R U . . .
C12 C 0.1949(4) 0.3425(5) 0.3198(3) 0.0989(19) Uani 1 1 d . . . . .
H12A H 0.2167 0.2929 0.2800 0.148 Uiso 1 1 calc R U . . .
H12B H 0.1341 0.3193 0.3090 0.148 Uiso 1 1 calc R U . . .
H12C H 0.2277 0.3136 0.3762 0.148 Uiso 1 1 calc R U . . .
C13 C 0.4708(2) 0.7880(3) 0.4535(2) 0.0467(9) Uani 1 1 d . . . . .
H13 H 0.4280 0.8637 0.4517 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4991(3) 0.7263(4) 0.5412(2) 0.0586(11) Uani 1 1 d . . . . .
H14A H 0.4494 0.6851 0.5529 0.088 Uiso 1 1 calc R U . . .
H14B H 0.5236 0.8011 0.5814 0.088 Uiso 1 1 calc R U . . .
H14C H 0.5425 0.6534 0.5455 0.088 Uiso 1 1 calc R U . . .
C15 C 0.5477(3) 0.8568(4) 0.4370(3) 0.0628(11) Uani 1 1 d . . . . .
H15A H 0.5939 0.7876 0.4453 0.094 Uiso 1 1 calc R U . . .
H15B H 0.5679 0.9357 0.4752 0.094 Uiso 1 1 calc R U . . .
H15C H 0.5307 0.8913 0.3798 0.094 Uiso 1 1 calc R U . . .
N1 N 0.29485(19) 0.7343(3) 0.41985(15) 0.0457(8) 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 N1 1.274(4) . ?
C1 C2 1.505(4) . ?
C1 C1 1.515(7) 7_566 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C7 1.700(7) . ?
C3 C7 1.700(7) 2_655 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.401(4) . ?
C4 C5 1.411(5) . ?
C4 N1 1.425(5) . ?
C5 C6 1.395(5) . ?
C5 C13 1.508(4) . ?
C6 C7 1.374(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(7) . ?
C8 C9 1.425(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.516(7) . ?
C10 C11 1.529(6) . ?
C10 C12 1.535(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.523(5) . ?
C13 C14 1.533(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
N1 C1 C2 126.5(3) . . ?
N1 C1 C1 116.4(4) . 7_566 ?
C2 C1 C1 117.1(4) . 7_566 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C3 C7 121.7(5) . 2_655 ?
C7 C3 H3A 106.9 . . ?
C7 C3 H3A 106.9 2_655 . ?
C7 C3 H3B 106.9 . . ?
C7 C3 H3B 106.9 2_655 . ?
H3A C3 H3B 106.7 . . ?
C9 C4 C5 120.5(4) . . ?
C9 C4 N1 121.7(4) . . ?
C5 C4 N1 117.2(3) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C13 121.6(4) . . ?
C4 C5 C13 119.2(3) . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 118.1(5) . . ?
C6 C7 C3 112.5(5) . . ?
C8 C7 C3 128.7(4) . . ?
C7 C8 C9 123.1(4) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C4 C9 C8 117.0(4) . . ?
C4 C9 C10 122.3(4) . . ?
C8 C9 C10 120.7(4) . . ?
C9 C10 C11 110.6(4) . . ?
C9 C10 C12 110.9(5) . . ?
C11 C10 C12 108.5(4) . . ?
C9 C10 H10 108.9 . . ?
C11 C10 H10 108.9 . . ?
C12 C10 H10 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C15 114.3(3) . . ?
C5 C13 C14 110.7(3) . . ?
C15 C13 C14 109.2(3) . . ?
C5 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 N1 C4 123.0(3) . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1957509'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-12-30 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            'C34 H56 Al2 N2 O2'
_chemical_formula_weight         578.76

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'
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.505(3)
_cell_length_b                   13.440(5)
_cell_length_c                   14.919(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.584(13)
_cell_angle_gamma                90
_cell_volume                     1699.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   0.6925
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.979
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            18303
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.669
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3091
_reflns_number_gt                2722
_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+0.9549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3091
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_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
Al1 Al 0.55490(5) 0.60537(3) 0.51638(3) 0.02201(11) Uani 1 1 d . . . . .
C1 C 0.31470(15) 0.64257(10) 0.64462(9) 0.0230(3) Uani 1 1 d . . . . .
C2 C 0.33018(16) 0.53035(10) 0.63406(9) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.20243(18) 0.68228(11) 0.70851(10) 0.0309(3) Uani 1 1 d . . . . .
H3A H 0.2232 0.7532 0.7192 0.046 Uiso 1 1 calc R U . . .
H3B H 0.2169 0.6461 0.7656 0.046 Uiso 1 1 calc R U . . .
H3C H 0.0938 0.6735 0.6825 0.046 Uiso 1 1 calc R U . . .
C4 C 0.42175(19) 0.48973(11) 0.71961(10) 0.0344(4) Uani 1 1 d . . . . .
H4A H 0.4312 0.4173 0.7150 0.052 Uiso 1 1 calc R U . . .
H4B H 0.3651 0.5066 0.7722 0.052 Uiso 1 1 calc R U . . .
H4C H 0.5272 0.5195 0.7260 0.052 Uiso 1 1 calc R U . . .
C5 C 0.16780(17) 0.48288(11) 0.62044(11) 0.0341(4) Uani 1 1 d . . . . .
H5A H 0.1087 0.5134 0.5685 0.051 Uiso 1 1 calc R U . . .
H5B H 0.1109 0.4933 0.6743 0.051 Uiso 1 1 calc R U . . .
H5C H 0.1791 0.4114 0.6098 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5342(2) 0.70770(11) 0.42031(11) 0.0377(4) Uani 1 1 d . . . . .
H6A H 0.4407 0.6935 0.3796 0.057 Uiso 1 1 calc R U . . .
H6B H 0.6283 0.7066 0.3864 0.057 Uiso 1 1 calc R U . . .
H6C H 0.5234 0.7735 0.4474 0.057 Uiso 1 1 calc R U . . .
C7 C 0.75241(17) 0.59825(12) 0.59684(11) 0.0373(4) Uani 1 1 d . . . . .
H7A H 0.7347 0.6282 0.6551 0.056 Uiso 1 1 calc R U . . .
H7B H 0.8363 0.6346 0.5695 0.056 Uiso 1 1 calc R U . . .
H7C H 0.7836 0.5285 0.6056 0.056 Uiso 1 1 calc R U . . .
C8 C 0.37907(16) 0.80229(10) 0.59391(9) 0.0254(3) Uani 1 1 d . . . . .
C9 C 0.25131(17) 0.83868(10) 0.53725(10) 0.0283(3) Uani 1 1 d . . . . .
C10 C 0.23389(18) 0.94149(11) 0.52982(11) 0.0342(4) Uani 1 1 d . . . . .
H10 H 0.1486 0.9680 0.4922 0.041 Uiso 1 1 calc R U . . .
C11 C 0.33848(19) 1.00584(11) 0.57614(11) 0.0375(4) Uani 1 1 d . . . . .
H11 H 0.3249 1.0757 0.5699 0.045 Uiso 1 1 calc R U . . .
C12 C 0.46172(19) 0.96871(11) 0.63110(10) 0.0349(4) Uani 1 1 d . . . . .
H12 H 0.5322 1.0135 0.6630 0.042 Uiso 1 1 calc R U . . .
C13 C 0.48562(18) 0.86609(11) 0.64100(9) 0.0294(3) Uani 1 1 d . . . . .
C14 C 0.13898(18) 0.76770(11) 0.48560(11) 0.0345(3) Uani 1 1 d . . . . .
H14A H 0.2020 0.7143 0.4601 0.041 Uiso 1 1 calc R U . . .
H14B H 0.0716 0.7362 0.5287 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0330(2) 0.81254(14) 0.41023(13) 0.0545(5) Uani 1 1 d . . . . .
H15A H -0.0398 0.8597 0.4352 0.082 Uiso 1 1 calc R U . . .
H15B H -0.0274 0.7596 0.3781 0.082 Uiso 1 1 calc R U . . .
H15C H 0.0973 0.8474 0.3685 0.082 Uiso 1 1 calc R U . . .
C16 C 0.62793(19) 0.82919(12) 0.69828(10) 0.0373(4) Uani 1 1 d . . . . .
H16A H 0.6160 0.7571 0.7097 0.045 Uiso 1 1 calc R U . . .
H16B H 0.6343 0.8640 0.7570 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7806(2) 0.84687(14) 0.65270(13) 0.0501(5) Uani 1 1 d . . . . .
H17A H 0.7728 0.8148 0.5935 0.075 Uiso 1 1 calc R U . . .
H17B H 0.8698 0.8186 0.6899 0.075 Uiso 1 1 calc R U . . .
H17C H 0.7969 0.9185 0.6455 0.075 Uiso 1 1 calc R U . . .
N1 N 0.40139(13) 0.69553(8) 0.59708(7) 0.0227(3) Uani 1 1 d . . . . .
O1 O 0.41629(10) 0.51307(6) 0.55747(6) 0.0210(2) 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
Al1 O1 1.8493(10) . ?
Al1 O1 1.9623(11) 3_666 ?
Al1 C6 1.9841(16) . ?
Al1 C7 1.9873(17) . ?
Al1 N1 2.2076(13) . ?
C1 N1 1.2794(18) . ?
C1 C3 1.5003(19) . ?
C1 C2 1.5231(19) . ?
C2 O1 1.4246(16) . ?
C2 C5 1.520(2) . ?
C2 C4 1.541(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.396(2) . ?
C8 C9 1.410(2) . ?
C8 N1 1.4475(18) . ?
C9 C10 1.393(2) . ?
C9 C14 1.516(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(2) . ?
C12 H12 0.9500 . ?
C13 C16 1.509(2) . ?
C14 C15 1.509(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.532(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1 Al1 1.9624(11) 3_666 ?

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
O1 Al1 O1 75.73(5) . 3_666 ?
O1 Al1 C6 133.04(6) . . ?
O1 Al1 C6 99.47(6) 3_666 . ?
O1 Al1 C7 107.33(6) . . ?
O1 Al1 C7 99.36(6) 3_666 . ?
C6 Al1 C7 119.44(8) . . ?
O1 Al1 N1 76.53(5) . . ?
O1 Al1 N1 149.01(4) 3_666 . ?
C6 Al1 N1 89.51(6) . . ?
C7 Al1 N1 101.84(6) . . ?
N1 C1 C3 125.35(13) . . ?
N1 C1 C2 115.80(12) . . ?
C3 C1 C2 118.86(12) . . ?
O1 C2 C5 110.13(11) . . ?
O1 C2 C1 107.38(10) . . ?
C5 C2 C1 110.14(11) . . ?
O1 C2 C4 110.39(11) . . ?
C5 C2 C4 110.82(12) . . ?
C1 C2 C4 107.89(11) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Al1 C7 H7A 109.5 . . ?
Al1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 121.79(13) . . ?
C13 C8 N1 120.95(13) . . ?
C9 C8 N1 117.15(12) . . ?
C10 C9 C8 117.63(14) . . ?
C10 C9 C14 121.67(14) . . ?
C8 C9 C14 120.70(13) . . ?
C11 C10 C9 121.31(15) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.03(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.25(15) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 117.98(14) . . ?
C8 C13 C16 122.85(13) . . ?
C12 C13 C16 119.12(14) . . ?
C15 C14 C9 116.22(14) . . ?
C15 C14 H14A 108.2 . . ?
C9 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C9 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C17 111.58(13) . . ?
C13 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C13 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 N1 C8 119.32(11) . . ?
C1 N1 Al1 112.89(9) . . ?
C8 N1 Al1 127.44(9) . . ?
C2 O1 Al1 122.59(8) . . ?
C2 O1 Al1 132.68(8) . 3_666 ?
Al1 O1 Al1 104.27(5) . 3_666 ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1957508'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-12-30 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            'C38 H64 Al2 N4'
_chemical_formula_weight         630.89

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'
Al Al 0.0645 0.0514 '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                   13.900(5)
_cell_length_b                   18.370(6)
_cell_length_c                   16.078(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.950(14)
_cell_angle_gamma                90
_cell_volume                     3927(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8823
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.96

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   0.4236
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.991
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            37227
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.727
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6900
_reflns_number_gt                5479
_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1297P)²+3.0697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6900
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Al1 Al 0.16659(6) 0.31506(4) 0.28916(5) 0.0246(2) Uani 1 1 d . . . . .
Al2 Al 0.47933(6) 0.26258(4) 0.36487(5) 0.0279(2) Uani 1 1 d . . . . .
C1 C 0.1945(2) 0.41361(14) 0.42474(18) 0.0312(6) Uani 1 1 d . . . . .
C2 C 0.2956(2) 0.37602(15) 0.44313(18) 0.0319(6) Uani 1 1 d . . . . .
C3 C 0.1786(2) 0.47047(18) 0.4857(2) 0.0462(8) Uani 1 1 d . . . . .
H3A H 0.1153 0.4961 0.4589 0.069 Uiso 1 1 calc R U . . .
H3B H 0.2345 0.5052 0.4984 0.069 Uiso 1 1 calc R U . . .
H3C H 0.1756 0.4474 0.5399 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3662(3) 0.43224(19) 0.4191(3) 0.0617(11) Uani 1 1 d . . . . .
H4A H 0.4345 0.4124 0.4335 0.093 Uiso 1 1 calc R U . . .
H4B H 0.3667 0.4772 0.4520 0.093 Uiso 1 1 calc R U . . .
H4C H 0.3421 0.4427 0.3567 0.093 Uiso 1 1 calc R U . . .
C5 C 0.3348(3) 0.3566(2) 0.5386(2) 0.0599(11) Uani 1 1 d . . . . .
H5A H 0.2841 0.3280 0.5556 0.090 Uiso 1 1 calc R U . . .
H5B H 0.3492 0.4012 0.5734 0.090 Uiso 1 1 calc R U . . .
H5C H 0.3966 0.3279 0.5487 0.090 Uiso 1 1 calc R U . . .
C6 C 0.1755(3) 0.35408(18) 0.1787(2) 0.0434(8) Uani 1 1 d . . . . .
H6A H 0.2285 0.3910 0.1897 0.065 Uiso 1 1 calc R U . . .
H6B H 0.1110 0.3762 0.1471 0.065 Uiso 1 1 calc R U . . .
H6C H 0.1913 0.3146 0.1438 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0783(2) 0.22989(17) 0.2674(2) 0.0410(7) Uani 1 1 d . . . . .
H7A H 0.1099 0.1904 0.2438 0.061 Uiso 1 1 calc R U . . .
H7B H 0.0138 0.2426 0.2254 0.061 Uiso 1 1 calc R U . . .
H7C H 0.0670 0.2140 0.3219 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3430(2) 0.19780(14) 0.43647(17) 0.0278(6) Uani 1 1 d . . . . .
C10 C 0.2547(3) 0.18072(18) 0.4673(2) 0.0443(8) Uani 1 1 d . . . . .
H9A H 0.2104 0.2233 0.4589 0.066 Uiso 1 1 calc R U . . .
H9B H 0.2777 0.1682 0.5292 0.066 Uiso 1 1 calc R U . . .
H9C H 0.2179 0.1395 0.4342 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4239(2) 0.14045(14) 0.44410(17) 0.0282(6) Uani 1 1 d . . . . .
C12 C 0.3706(2) 0.07902(16) 0.3799(2) 0.0416(7) Uani 1 1 d . . . . .
H11A H 0.3443 0.0993 0.3213 0.062 Uiso 1 1 calc R U . . .
H11B H 0.3151 0.0589 0.3987 0.062 Uiso 1 1 calc R U . . .
H11C H 0.4191 0.0404 0.3794 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4520(2) 0.10806(18) 0.5360(2) 0.0429(8) Uani 1 1 d . . . . .
H12A H 0.5077 0.0736 0.5431 0.064 Uiso 1 1 calc R U . . .
H12B H 0.3937 0.0826 0.5447 0.064 Uiso 1 1 calc R U . . .
H12C H 0.4726 0.1472 0.5789 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4234(3) 0.2659(2) 0.2372(2) 0.0489(9) Uani 1 1 d . . . . .
H13A H 0.4777 0.2594 0.2104 0.073 Uiso 1 1 calc R U . . .
H13B H 0.3908 0.3131 0.2198 0.073 Uiso 1 1 calc R U . . .
H13C H 0.3738 0.2269 0.2180 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5839(2) 0.33674(17) 0.4083(3) 0.0478(9) Uani 1 1 d . . . . .
H14A H 0.5949 0.3438 0.4708 0.072 Uiso 1 1 calc R U . . .
H14B H 0.5624 0.3828 0.3777 0.072 Uiso 1 1 calc R U . . .
H14C H 0.6467 0.3206 0.3979 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0231(2) 0.42222(14) 0.33691(17) 0.0273(6) Uani 1 1 d . . . . .
C16 C -0.0457(2) 0.39038(15) 0.37371(18) 0.0303(6) Uani 1 1 d . . . . .
C17 C -0.1409(2) 0.42218(16) 0.35600(19) 0.0341(7) Uani 1 1 d . . . . .
H17 H -0.1891 0.4019 0.3808 0.041 Uiso 1 1 calc R U . . .
C18 C -0.1661(2) 0.48275(15) 0.30289(19) 0.0351(7) Uani 1 1 d . . . . .
H18 H -0.2307 0.5043 0.2925 0.042 Uiso 1 1 calc R U . . .
C19 C -0.0982(2) 0.51135(15) 0.26557(19) 0.0344(7) Uani 1 1 d . . . . .
H19 H -0.1168 0.5525 0.2285 0.041 Uiso 1 1 calc R U . . .
C20 C -0.0021(2) 0.48194(14) 0.28030(18) 0.0300(6) Uani 1 1 d . . . . .
C21 C -0.0224(2) 0.32274(16) 0.4314(2) 0.0365(7) Uani 1 1 d . . . . .
H21 H 0.0456 0.3046 0.4320 0.044 Uiso 1 1 calc R U . . .
C22 C -0.0199(3) 0.3400(2) 0.5247(2) 0.0571(10) Uani 1 1 d . . . . .
H22A H 0.0286 0.3792 0.5472 0.086 Uiso 1 1 calc R U . . .
H22B H 0.0002 0.2965 0.5607 0.086 Uiso 1 1 calc R U . . .
H22C H -0.0868 0.3556 0.5260 0.086 Uiso 1 1 calc R U . . .
C23 C -0.0990(3) 0.26161(18) 0.3951(2) 0.0490(8) Uani 1 1 d . . . . .
H23A H -0.1651 0.2761 0.3997 0.073 Uiso 1 1 calc R U . . .
H23B H -0.0772 0.2169 0.4287 0.073 Uiso 1 1 calc R U . . .
H23C H -0.1034 0.2529 0.3340 0.073 Uiso 1 1 calc R U . . .
C24 C 0.0711(2) 0.51537(15) 0.2382(2) 0.0360(7) Uani 1 1 d . . . . .
H24 H 0.1260 0.4793 0.2418 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1193(2) 0.58516(17) 0.2868(3) 0.0497(9) Uani 1 1 d . . . . .
H25A H 0.0662 0.6190 0.2906 0.075 Uiso 1 1 calc R U . . .
H25B H 0.1615 0.6083 0.2550 0.075 Uiso 1 1 calc R U . . .
H25C H 0.1608 0.5724 0.3455 0.075 Uiso 1 1 calc R U . . .
C26 C 0.0218(3) 0.5327(2) 0.1428(2) 0.0514(9) Uani 1 1 d . . . . .
H26A H -0.0072 0.4881 0.1120 0.077 Uiso 1 1 calc R U . . .
H26B H 0.0722 0.5523 0.1172 0.077 Uiso 1 1 calc R U . . .
H26C H -0.0316 0.5687 0.1377 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5983(2) 0.13155(14) 0.43762(18) 0.0275(6) Uani 1 1 d . . . . .
C28 C 0.6739(2) 0.13676(15) 0.51813(18) 0.0315(6) Uani 1 1 d . . . . .
C29 C 0.7577(2) 0.09061(17) 0.5350(2) 0.0407(7) Uani 1 1 d . . . . .
H29 H 0.8072 0.0926 0.5900 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7697(2) 0.04251(17) 0.4732(2) 0.0431(8) Uani 1 1 d . . . . .
H30 H 0.8256 0.0103 0.4863 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7004(2) 0.04146(16) 0.3928(2) 0.0393(7) Uani 1 1 d . . . . .
H31 H 0.7110 0.0098 0.3496 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6144(2) 0.08566(14) 0.37201(19) 0.0310(6) Uani 1 1 d . . . . .
C33 C 0.6711(2) 0.19283(16) 0.58653(19) 0.0354(7) Uani 1 1 d . . . . .
H33 H 0.6050 0.2187 0.5669 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7548(3) 0.24942(19) 0.5948(3) 0.0552(9) Uani 1 1 d . . . . .
H34A H 0.8205 0.2259 0.6177 0.083 Uiso 1 1 calc R U . . .
H34B H 0.7479 0.2882 0.6345 0.083 Uiso 1 1 calc R U . . .
H34C H 0.7493 0.2702 0.5375 0.083 Uiso 1 1 calc R U . . .
C35 C 0.6811(3) 0.1600(2) 0.6752(2) 0.0533(9) Uani 1 1 d . . . . .
H35A H 0.6316 0.1210 0.6695 0.080 Uiso 1 1 calc R U . . .
H35B H 0.6693 0.1978 0.7142 0.080 Uiso 1 1 calc R U . . .
H35C H 0.7490 0.1401 0.6992 0.080 Uiso 1 1 calc R U . . .
C36 C 0.5466(2) 0.08561(15) 0.27956(19) 0.0341(6) Uani 1 1 d . . . . .
H36 H 0.4871 0.1170 0.2773 0.041 Uiso 1 1 calc R U . . .
C37 C 0.5076(3) 0.00974(18) 0.2460(2) 0.0501(9) Uani 1 1 d . . . . .
H37A H 0.5645 -0.0219 0.2466 0.075 Uiso 1 1 calc R U . . .
H37B H 0.4629 0.0137 0.1865 0.075 Uiso 1 1 calc R U . . .
H37C H 0.4704 -0.0111 0.2836 0.075 Uiso 1 1 calc R U . . .
C38 C 0.6019(3) 0.1193(2) 0.2194(2) 0.0460(8) Uani 1 1 d . . . . .
H38A H 0.6265 0.1678 0.2408 0.069 Uiso 1 1 calc R U . . .
H38B H 0.5556 0.1234 0.1605 0.069 Uiso 1 1 calc R U . . .
H38C H 0.6589 0.0883 0.2184 0.069 Uiso 1 1 calc R U . . .
N1 N 0.12363(16) 0.39162(11) 0.35650(14) 0.0262(5) Uani 1 1 d . . . . .
N2 N 0.27765(16) 0.31211(11) 0.38738(14) 0.0258(5) Uani 1 1 d . . . . .
N3 N 0.35851(16) 0.26085(11) 0.40539(14) 0.0248(5) Uani 1 1 d . . . . .
N4 N 0.50777(16) 0.17403(11) 0.42106(14) 0.0245(5) 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
Al1 N2 1.860(2) . ?
Al1 C6 1.952(3) . ?
Al1 C7 1.956(3) . ?
Al1 N1 1.971(2) . ?
Al2 N4 1.847(2) . ?
Al2 C13 1.966(3) . ?
Al2 N3 1.971(2) . ?
Al2 C14 1.972(3) . ?
C1 N1 1.306(4) . ?
C1 C3 1.493(4) . ?
C1 C2 1.516(4) . ?
C2 N2 1.454(3) . ?
C2 C5 1.515(4) . ?
C2 C4 1.549(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.304(3) . ?
C8 C10 1.485(4) . ?
C8 C9 1.519(4) . ?
C10 H9A 0.9800 . ?
C10 H9B 0.9800 . ?
C10 H9C 0.9800 . ?
C9 N4 1.459(4) . ?
C9 C11 1.534(4) . ?
C9 C12 1.563(4) . ?
C12 H11A 0.9800 . ?
C12 H11B 0.9800 . ?
C12 H11C 0.9800 . ?
C11 H12A 0.9800 . ?
C11 H12B 0.9800 . ?
C11 H12C 0.9800 . ?
C14 H13A 0.9800 . ?
C14 H13B 0.9800 . ?
C14 H13C 0.9800 . ?
C13 H14A 0.9800 . ?
C13 H14B 0.9800 . ?
C13 H14C 0.9800 . ?
C15 C16 1.392(4) . ?
C15 C20 1.403(4) . ?
C15 N1 1.453(3) . ?
C16 C17 1.397(4) . ?
C16 C21 1.528(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C24 1.507(4) . ?
C21 C22 1.523(5) . ?
C21 C23 1.540(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.521(5) . ?
C24 C25 1.549(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.413(4) . ?
C27 C32 1.418(4) . ?
C27 N4 1.438(3) . ?
C28 C29 1.402(4) . ?
C28 C33 1.516(4) . ?
C29 C30 1.375(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(4) . ?
C31 H31 0.9500 . ?
C32 C36 1.510(4) . ?
C33 C35 1.516(4) . ?
C33 C34 1.537(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.530(4) . ?
C36 C37 1.535(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N2 N3 1.430(3) . ?

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
N2 Al1 C6 121.76(13) . . ?
N2 Al1 C7 116.81(12) . . ?
C6 Al1 C7 109.47(14) . . ?
N2 Al1 N1 82.17(9) . . ?
C6 Al1 N1 110.33(12) . . ?
C7 Al1 N1 113.23(12) . . ?
N4 Al2 C13 113.95(12) . . ?
N4 Al2 N3 84.58(9) . . ?
C13 Al2 N3 120.47(13) . . ?
N4 Al2 C14 119.98(13) . . ?
C13 Al2 C14 111.98(16) . . ?
N3 Al2 C14 103.24(13) . . ?
N1 C1 C3 123.3(3) . . ?
N1 C1 C2 116.9(2) . . ?
C3 C1 C2 119.8(2) . . ?
N2 C2 C5 112.4(2) . . ?
N2 C2 C1 105.3(2) . . ?
C5 C2 C1 110.1(3) . . ?
N2 C2 C4 113.1(3) . . ?
C5 C2 C4 110.1(3) . . ?
C1 C2 C4 105.5(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Al1 C7 H7A 109.5 . . ?
Al1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C10 124.1(3) . . ?
N3 C8 C9 116.5(2) . . ?
C10 C8 C9 119.4(2) . . ?
C8 C10 H9A 109.5 . . ?
C8 C10 H9B 109.5 . . ?
H9A C10 H9B 109.5 . . ?
C8 C10 H9C 109.5 . . ?
H9A C10 H9C 109.5 . . ?
H9B C10 H9C 109.5 . . ?
N4 C9 C8 108.3(2) . . ?
N4 C9 C11 114.2(2) . . ?
C8 C9 C11 108.8(2) . . ?
N4 C9 C12 113.4(2) . . ?
C8 C9 C12 104.5(2) . . ?
C11 C9 C12 107.2(2) . . ?
C9 C12 H11A 109.5 . . ?
C9 C12 H11B 109.5 . . ?
H11A C12 H11B 109.5 . . ?
C9 C12 H11C 109.5 . . ?
H11A C12 H11C 109.5 . . ?
H11B C12 H11C 109.5 . . ?
C9 C11 H12A 109.5 . . ?
C9 C11 H12B 109.5 . . ?
H12A C11 H12B 109.5 . . ?
C9 C11 H12C 109.5 . . ?
H12A C11 H12C 109.5 . . ?
H12B C11 H12C 109.5 . . ?
Al2 C14 H13A 109.5 . . ?
Al2 C14 H13B 109.5 . . ?
H13A C14 H13B 109.5 . . ?
Al2 C14 H13C 109.5 . . ?
H13A C14 H13C 109.5 . . ?
H13B C14 H13C 109.5 . . ?
Al2 C13 H14A 109.5 . . ?
Al2 C13 H14B 109.5 . . ?
H14A C13 H14B 109.5 . . ?
Al2 C13 H14C 109.5 . . ?
H14A C13 H14C 109.5 . . ?
H14B C13 H14C 109.5 . . ?
C16 C15 C20 122.1(2) . . ?
C16 C15 N1 118.8(2) . . ?
C20 C15 N1 119.1(2) . . ?
C15 C16 C17 117.7(3) . . ?
C15 C16 C21 123.3(2) . . ?
C17 C16 C21 118.9(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.8(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 117.3(3) . . ?
C19 C20 C24 120.3(2) . . ?
C15 C20 C24 122.4(2) . . ?
C22 C21 C16 111.6(3) . . ?
C22 C21 C23 109.9(3) . . ?
C16 C21 C23 111.3(3) . . ?
C22 C21 H21 108.0 . . ?
C16 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 111.9(2) . . ?
C20 C24 C25 111.1(3) . . ?
C26 C24 C25 109.7(3) . . ?
C20 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.0(2) . . ?
C28 C27 N4 120.6(2) . . ?
C32 C27 N4 120.3(2) . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 C33 117.8(3) . . ?
C27 C28 C33 122.8(2) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 122.2(3) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 118.4(3) . . ?
C31 C32 C36 118.5(3) . . ?
C27 C32 C36 122.9(2) . . ?
C28 C33 C35 113.4(3) . . ?
C28 C33 C34 110.1(3) . . ?
C35 C33 C34 109.1(3) . . ?
C28 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 109.7(3) . . ?
C32 C36 C37 113.7(2) . . ?
C38 C36 C37 109.6(3) . . ?
C32 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C15 120.3(2) . . ?
C1 N1 Al1 114.03(18) . . ?
C15 N1 Al1 125.68(17) . . ?
N3 N2 C2 115.0(2) . . ?
N3 N2 Al1 126.88(16) . . ?
C2 N2 Al1 116.80(16) . . ?
C8 N3 N2 117.1(2) . . ?
C8 N3 Al2 113.13(18) . . ?
N2 N3 Al2 128.16(16) . . ?
C27 N4 C9 116.4(2) . . ?
C27 N4 Al2 128.28(17) . . ?
C9 N4 Al2 115.07(16) . . ?

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
N1 C1 C2 N2 -12.7(3) . . . . ?
C3 C1 C2 N2 164.7(3) . . . . ?
N1 C1 C2 C5 -134.1(3) . . . . ?
C3 C1 C2 C5 43.3(4) . . . . ?
N1 C1 C2 C4 107.1(3) . . . . ?
C3 C1 C2 C4 -75.5(4) . . . . ?
N3 C8 C9 N4 5.5(3) . . . . ?
C10 C8 C9 N4 -172.1(3) . . . . ?
N3 C8 C9 C11 130.1(3) . . . . ?
C10 C8 C9 C11 -47.4(3) . . . . ?
N3 C8 C9 C12 -115.7(3) . . . . ?
C10 C8 C9 C12 66.7(3) . . . . ?
C20 C15 C16 C17 -3.2(4) . . . . ?
N1 C15 C16 C17 178.1(2) . . . . ?
C20 C15 C16 C21 176.4(3) . . . . ?
N1 C15 C16 C21 -2.3(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C21 C16 C17 C18 -178.9(3) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C15 -1.3(4) . . . . ?
C18 C19 C20 C24 -179.7(3) . . . . ?
C16 C15 C20 C19 3.5(4) . . . . ?
N1 C15 C20 C19 -177.8(2) . . . . ?
C16 C15 C20 C24 -178.2(3) . . . . ?
N1 C15 C20 C24 0.5(4) . . . . ?
C15 C16 C21 C22 113.3(3) . . . . ?
C17 C16 C21 C22 -67.2(4) . . . . ?
C15 C16 C21 C23 -123.6(3) . . . . ?
C17 C16 C21 C23 56.0(4) . . . . ?
C19 C20 C24 C26 -44.8(4) . . . . ?
C15 C20 C24 C26 136.9(3) . . . . ?
C19 C20 C24 C25 78.2(3) . . . . ?
C15 C20 C24 C25 -100.0(3) . . . . ?
C32 C27 C28 C29 -7.1(4) . . . . ?
N4 C27 C28 C29 175.1(3) . . . . ?
C32 C27 C28 C33 170.0(3) . . . . ?
N4 C27 C28 C33 -7.8(4) . . . . ?
C27 C28 C29 C30 2.7(5) . . . . ?
C33 C28 C29 C30 -174.6(3) . . . . ?
C28 C29 C30 C31 2.4(5) . . . . ?
C29 C30 C31 C32 -3.0(5) . . . . ?
C30 C31 C32 C27 -1.4(4) . . . . ?
C30 C31 C32 C36 174.9(3) . . . . ?
C28 C27 C32 C31 6.4(4) . . . . ?
N4 C27 C32 C31 -175.7(2) . . . . ?
C28 C27 C32 C36 -169.7(3) . . . . ?
N4 C27 C32 C36 8.1(4) . . . . ?
C29 C28 C33 C35 -56.3(4) . . . . ?
C27 C28 C33 C35 126.6(3) . . . . ?
C29 C28 C33 C34 66.3(3) . . . . ?
C27 C28 C33 C34 -110.9(3) . . . . ?
C31 C32 C36 C38 -66.7(3) . . . . ?
C27 C32 C36 C38 109.5(3) . . . . ?
C31 C32 C36 C37 56.5(4) . . . . ?
C27 C32 C36 C37 -127.4(3) . . . . ?
C3 C1 N1 C15 -0.5(4) . . . . ?
C2 C1 N1 C15 176.8(2) . . . . ?
C3 C1 N1 Al1 -179.3(2) . . . . ?
C2 C1 N1 Al1 -2.0(3) . . . . ?
C16 C15 N1 C1 -88.0(3) . . . . ?
C20 C15 N1 C1 93.3(3) . . . . ?
C16 C15 N1 Al1 90.7(3) . . . . ?
C20 C15 N1 Al1 -88.1(3) . . . . ?
C5 C2 N2 N3 -48.9(3) . . . . ?
C1 C2 N2 N3 -168.8(2) . . . . ?
C4 C2 N2 N3 76.5(3) . . . . ?
C5 C2 N2 Al1 143.1(2) . . . . ?
C1 C2 N2 Al1 23.2(3) . . . . ?
C4 C2 N2 Al1 -91.5(3) . . . . ?
C6 Al1 N2 N3 -77.8(2) . . . . ?
C7 Al1 N2 N3 61.0(2) . . . . ?
N1 Al1 N2 N3 173.1(2) . . . . ?
C6 Al1 N2 C2 88.6(2) . . . . ?
C7 Al1 N2 C2 -132.6(2) . . . . ?
N1 Al1 N2 C2 -20.5(2) . . . . ?
C10 C8 N3 N2 -10.4(4) . . . . ?
C9 C8 N3 N2 172.2(2) . . . . ?
C10 C8 N3 Al2 -176.9(2) . . . . ?
C9 C8 N3 Al2 5.7(3) . . . . ?
C2 N2 N3 C8 112.3(3) . . . . ?
Al1 N2 N3 C8 -81.1(3) . . . . ?
C2 N2 N3 Al2 -83.5(3) . . . . ?
Al1 N2 N3 Al2 83.1(2) . . . . ?
C28 C27 N4 C9 -90.4(3) . . . . ?
C32 C27 N4 C9 91.8(3) . . . . ?
C28 C27 N4 Al2 95.9(3) . . . . ?
C32 C27 N4 Al2 -81.9(3) . . . . ?
C8 C9 N4 C27 170.4(2) . . . . ?
C11 C9 N4 C27 49.1(3) . . . . ?
C12 C9 N4 C27 -74.1(3) . . . . ?
C8 C9 N4 Al2 -15.0(3) . . . . ?
C11 C9 N4 Al2 -136.3(2) . . . . ?
C12 C9 N4 Al2 100.5(2) . . . . ?
C13 Al2 N4 C27 -50.3(3) . . . . ?
N3 Al2 N4 C27 -171.3(2) . . . . ?
C14 Al2 N4 C27 86.5(3) . . . . ?
C13 Al2 N4 C9 135.8(2) . . . . ?
N3 Al2 N4 C9 14.82(18) . . . . ?
C14 Al2 N4 C9 -87.4(2) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1957510'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-12-30 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            'C32 H50 N2 Zn'
_chemical_formula_weight         528.11

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'
Zn Zn 0.2839 1.4301 '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                   8.5697(19)
_cell_length_b                   19.226(4)
_cell_length_c                   18.509(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.238(8)
_cell_angle_gamma                90
_cell_volume                     3044.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7689
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.31

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   0.6628
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.852
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            17326
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.388
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             6030
_reflns_number_gt                4790
_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6030
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.68917(4) 0.70489(2) 0.61302(2) 0.02506(11) Uani 1 1 d . . . . .
C1 C 0.3833(3) 0.74962(15) 0.64435(15) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.4843(3) 0.81515(15) 0.65225(16) 0.0235(6) Uani 1 1 d . . . . .
C3 C 0.2102(3) 0.75581(17) 0.6535(2) 0.0353(8) Uani 1 1 d . . . . .
H3A H 0.1598 0.7109 0.6429 0.053 Uiso 1 1 calc R U . . .
H3B H 0.1658 0.7912 0.6202 0.053 Uiso 1 1 calc R U . . .
H3C H 0.1924 0.7694 0.7035 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4588(4) 0.84648(17) 0.72788(17) 0.0315(7) Uani 1 1 d . . . . .
H4A H 0.4749 0.8103 0.7649 0.047 Uiso 1 1 calc R U . . .
H4B H 0.3520 0.8645 0.7288 0.047 Uiso 1 1 calc R U . . .
H4C H 0.5334 0.8844 0.7377 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4208(4) 0.86948(16) 0.59513(17) 0.0303(7) Uani 1 1 d . . . . .
H5A H 0.3179 0.8863 0.6095 0.036 Uiso 1 1 calc R U . . .
H5B H 0.4927 0.9098 0.5962 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4025(4) 0.84219(18) 0.51776(18) 0.0374(8) Uani 1 1 d . . . . .
H6A H 0.4926 0.8131 0.5078 0.056 Uiso 1 1 calc R U . . .
H6B H 0.3965 0.8815 0.4840 0.056 Uiso 1 1 calc R U . . .
H6C H 0.3066 0.8145 0.5118 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8178(4) 0.62739(17) 0.5832(2) 0.0426(9) Uani 1 1 d . . . . .
H7A H 0.7778 0.6113 0.5348 0.051 Uiso 1 1 calc R U . . .
H7B H 0.9260 0.6442 0.5787 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8211(5) 0.5666(2) 0.6345(3) 0.0585(11) Uani 1 1 d . . . . .
H8A H 0.8663 0.5813 0.6819 0.088 Uiso 1 1 calc R U . . .
H8B H 0.8847 0.5292 0.6155 0.088 Uiso 1 1 calc R U . . .
H8C H 0.7144 0.5498 0.6397 0.088 Uiso 1 1 calc R U . . .
C9 C 0.3684(3) 0.62651(15) 0.62620(16) 0.0249(6) Uani 1 1 d . . . . .
C10 C 0.3582(4) 0.58749(16) 0.69006(18) 0.0334(7) Uani 1 1 d . . . . .
C11 C 0.2829(4) 0.52307(17) 0.6840(2) 0.0395(8) Uani 1 1 d . . . . .
H11 H 0.2726 0.4956 0.7262 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2232(4) 0.49870(18) 0.6182(2) 0.0408(9) Uani 1 1 d . . . . .
H12 H 0.1711 0.4551 0.6155 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2387(4) 0.53719(18) 0.5563(2) 0.0393(8) Uani 1 1 d . . . . .
H13 H 0.1978 0.5196 0.5112 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3137(3) 0.60177(16) 0.55880(17) 0.0295(7) Uani 1 1 d . . . . .
C15 C 0.4294(8) 0.6132(3) 0.7624(3) 0.1002(16) Uani 1 1 d . . . . .
H15 H 0.4937 0.6552 0.7524 0.120 Uiso 1 1 calc R U . . .
C16 C 0.5355(6) 0.5616(3) 0.8006(3) 0.0867(18) Uani 1 1 d . . . . .
H16A H 0.5907 0.5839 0.8422 0.130 Uiso 1 1 calc R U . . .
H16B H 0.6115 0.5444 0.7673 0.130 Uiso 1 1 calc R U . . .
H16C H 0.4735 0.5225 0.8174 0.130 Uiso 1 1 calc R U . . .
C17 C 0.3097(8) 0.6349(3) 0.8112(3) 0.1002(16) Uani 1 1 d . . . . .
H17A H 0.2412 0.6695 0.7870 0.150 Uiso 1 1 calc R U . . .
H17B H 0.3601 0.6551 0.8552 0.150 Uiso 1 1 calc R U . . .
H17C H 0.2477 0.5943 0.8242 0.150 Uiso 1 1 calc R U . . .
C18 C 0.3331(4) 0.64224(18) 0.48970(17) 0.0363(8) Uani 1 1 d . . . . .
H18 H 0.4042 0.6824 0.5015 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1775(5) 0.6713(3) 0.4599(2) 0.0611(12) Uani 1 1 d . . . . .
H19A H 0.1313 0.6999 0.4969 0.092 Uiso 1 1 calc R U . . .
H19B H 0.1067 0.6329 0.4463 0.092 Uiso 1 1 calc R U . . .
H19C H 0.1943 0.6999 0.4171 0.092 Uiso 1 1 calc R U . . .
C20 C 0.4073(6) 0.5985(2) 0.4322(2) 0.0671(14) Uani 1 1 d . . . . .
H20A H 0.3389 0.5591 0.4190 0.101 Uiso 1 1 calc R U . . .
H20B H 0.5089 0.5811 0.4514 0.101 Uiso 1 1 calc R U . . .
H20C H 0.4219 0.6271 0.3893 0.101 Uiso 1 1 calc R U . . .
C21 C 0.7708(3) 0.83966(15) 0.67073(16) 0.0236(6) Uani 1 1 d . . . . .
C22 C 0.8400(3) 0.89013(15) 0.62677(17) 0.0266(6) Uani 1 1 d . . . . .
C23 C 0.9635(4) 0.93106(16) 0.65677(19) 0.0320(7) Uani 1 1 d . . . . .
H23 H 1.0086 0.9655 0.6277 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0206(4) 0.92245(17) 0.72703(19) 0.0346(8) Uani 1 1 d . . . . .
H24 H 1.1014 0.9518 0.7468 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9594(3) 0.87082(16) 0.76854(17) 0.0307(7) Uani 1 1 d . . . . .
H25 H 1.0019 0.8636 0.8165 0.037 Uiso 1 1 calc R U . . .
C26 C 0.8364(3) 0.82870(16) 0.74187(17) 0.0264(6) Uani 1 1 d . . . . .
C27 C 0.7960(4) 0.89647(16) 0.54675(17) 0.0315(7) Uani 1 1 d . . . . .
H27 H 0.6994 0.8681 0.5365 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7594(5) 0.97119(18) 0.5220(2) 0.0468(9) Uani 1 1 d . . . . .
H28A H 0.6740 0.9898 0.5493 0.070 Uiso 1 1 calc R U . . .
H28B H 0.7282 0.9713 0.4702 0.070 Uiso 1 1 calc R U . . .
H28C H 0.8525 1.0002 0.5306 0.070 Uiso 1 1 calc R U . . .
C29 C 0.9254(5) 0.8649(2) 0.5031(2) 0.0456(9) Uani 1 1 d . . . . .
H29A H 1.0234 0.8900 0.5140 0.068 Uiso 1 1 calc R U . . .
H29B H 0.8962 0.8687 0.4513 0.068 Uiso 1 1 calc R U . . .
H29C H 0.9393 0.8158 0.5161 0.068 Uiso 1 1 calc R U . . .
C30 C 0.7840(4) 0.76862(17) 0.78832(16) 0.0297(7) Uani 1 1 d . . . . .
H30 H 0.6845 0.7498 0.7652 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9061(4) 0.71012(18) 0.78935(19) 0.0376(8) Uani 1 1 d . . . . .
H31A H 0.9241 0.6961 0.7396 0.056 Uiso 1 1 calc R U . . .
H31B H 0.8678 0.6702 0.8161 0.056 Uiso 1 1 calc R U . . .
H31C H 1.0042 0.7268 0.8130 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7521(4) 0.7895(2) 0.86618(17) 0.0404(8) Uani 1 1 d . . . . .
H32A H 0.8507 0.8023 0.8922 0.061 Uiso 1 1 calc R U . . .
H32B H 0.7048 0.7502 0.8907 0.061 Uiso 1 1 calc R U . . .
H32C H 0.6806 0.8293 0.8653 0.061 Uiso 1 1 calc R U . . .
N1 N 0.4503(3) 0.69211(12) 0.63072(12) 0.0218(5) Uani 1 1 d . . . . .
N2 N 0.6475(3) 0.79626(12) 0.64182(13) 0.0220(5) 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
Zn1 N2 1.876(2) . ?
Zn1 C7 1.952(3) . ?
Zn1 N1 2.106(2) . ?
C1 N1 1.278(4) . ?
C1 C3 1.508(4) . ?
C1 C2 1.531(4) . ?
C2 N2 1.468(3) . ?
C2 C4 1.551(4) . ?
C2 C5 1.562(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.525(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.505(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.392(4) . ?
C9 C10 1.407(4) . ?
C9 N1 1.443(4) . ?
C10 C11 1.398(5) . ?
C10 C15 1.522(6) . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(4) . ?
C13 H13 0.9500 . ?
C14 C18 1.514(4) . ?
C15 C17 1.466(7) . ?
C15 C16 1.497(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.520(5) . ?
C18 C20 1.523(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.418(4) . ?
C21 C22 1.418(4) . ?
C21 N2 1.427(4) . ?
C22 C23 1.408(4) . ?
C22 C27 1.513(4) . ?
C23 C24 1.373(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(4) . ?
C25 H25 0.9500 . ?
C26 C30 1.523(4) . ?
C27 C28 1.535(5) . ?
C27 C29 1.534(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.535(4) . ?
C30 C32 1.535(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
N2 Zn1 C7 156.21(13) . . ?
N2 Zn1 N1 82.11(9) . . ?
C7 Zn1 N1 121.63(13) . . ?
N1 C1 C3 123.1(3) . . ?
N1 C1 C2 118.2(2) . . ?
C3 C1 C2 118.6(2) . . ?
N2 C2 C1 108.8(2) . . ?
N2 C2 C4 113.5(2) . . ?
C1 C2 C4 107.3(2) . . ?
N2 C2 C5 112.0(2) . . ?
C1 C2 C5 108.2(2) . . ?
C4 C2 C5 106.8(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C2 114.8(3) . . ?
C6 C5 H5A 108.6 . . ?
C2 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Zn1 113.9(3) . . ?
C8 C7 H7A 108.8 . . ?
Zn1 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
Zn1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 122.5(3) . . ?
C14 C9 N1 119.3(3) . . ?
C10 C9 N1 118.1(3) . . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C15 121.2(4) . . ?
C9 C10 C15 121.7(4) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 117.7(3) . . ?
C9 C14 C18 122.3(3) . . ?
C13 C14 C18 120.1(3) . . ?
C17 C15 C16 108.9(4) . . ?
C17 C15 C10 112.0(5) . . ?
C16 C15 C10 113.8(4) . . ?
C17 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C10 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 111.1(3) . . ?
C14 C18 C20 112.1(3) . . ?
C19 C18 C20 110.0(4) . . ?
C14 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.6(3) . . ?
C26 C21 N2 120.5(3) . . ?
C22 C21 N2 120.7(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C27 118.8(3) . . ?
C21 C22 C27 121.9(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 C30 118.7(3) . . ?
C21 C26 C30 121.6(3) . . ?
C22 C27 C28 113.8(3) . . ?
C22 C27 C29 109.6(3) . . ?
C28 C27 C29 110.8(3) . . ?
C22 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 109.9(2) . . ?
C26 C30 C32 113.9(3) . . ?
C31 C30 C32 109.7(3) . . ?
C26 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C9 123.0(2) . . ?
C1 N1 Zn1 112.43(19) . . ?
C9 N1 Zn1 124.51(17) . . ?
C21 N2 C2 119.8(2) . . ?
C21 N2 Zn1 120.35(18) . . ?
C2 N2 Zn1 117.85(18) . . ?

_refine_diff_density_max         1.571
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1957511'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-12-30 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            'C54 H83 N3 O3 Zn3'
_chemical_formula_weight         1018.34

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.2584(16)
_cell_length_b                   15.9307(9)
_cell_length_c                   13.3344(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6002.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   0.4969
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.227
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.791
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            39300
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.459
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             11494
_reflns_number_gt                9673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.870
_reflns_Friedel_fraction_full    0.884

_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.274 -0.014 491 49 ' '
2 0.750 0.726 -0.014 491 49 ' '
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+3.4146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3569 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11494
_refine_ls_number_parameters     582
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 0.31759(16) 0.7885(3) 0.5805(4) 0.0262(11) Uani 1 1 d . . . . .
C2 C 0.36997(17) 0.7920(3) 0.5893(3) 0.0234(11) Uani 1 1 d . . . . .
C3 C 0.28684(19) 0.7889(4) 0.6723(4) 0.0410(15) Uani 1 1 d . . . . .
H3A H 0.2542 0.8018 0.6531 0.061 Uiso 1 1 calc R U . . .
H3B H 0.2983 0.8316 0.7193 0.061 Uiso 1 1 calc R U . . .
H3C H 0.2880 0.7336 0.7044 0.061 Uiso 1 1 calc R U . . .
C4 C 0.39166(17) 0.7714(3) 0.6761(3) 0.0228(11) Uani 1 1 d . . . . .
H4 H 0.3731 0.7666 0.7351 0.027 Uiso 1 1 calc R U . . .
C5 C 0.44449(17) 0.7556(3) 0.6833(3) 0.0229(11) Uani 1 1 d . . . . .
C6 C 0.46757(17) 0.8421(3) 0.6771(3) 0.0243(11) Uani 1 1 d . . . . .
C7 C 0.45756(18) 0.7103(3) 0.7809(3) 0.0290(12) Uani 1 1 d . . . . .
H7A H 0.4446 0.6532 0.7798 0.044 Uiso 1 1 calc R U . . .
H7B H 0.4444 0.7410 0.8381 0.044 Uiso 1 1 calc R U . . .
H7C H 0.4921 0.7076 0.7873 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4678(2) 0.8959(4) 0.7701(4) 0.0401(14) Uani 1 1 d . . . . .
H8A H 0.4910 0.8738 0.8178 0.060 Uiso 1 1 calc R U . . .
H8B H 0.4363 0.8951 0.8007 0.060 Uiso 1 1 calc R U . . .
H8C H 0.4762 0.9536 0.7521 0.060 Uiso 1 1 calc R U . . .
C9 C 0.40864(18) 0.5990(3) 0.3509(4) 0.0273(11) Uani 1 1 d . . . . .
H9 H 0.4177 0.6379 0.2953 0.033 Uiso 1 1 calc R U . . .
C10 C 0.45136(17) 0.5481(3) 0.3792(4) 0.0268(11) Uani 1 1 d . . . . .
C11 C 0.3701(2) 0.5391(4) 0.3122(4) 0.0429(15) Uani 1 1 d . . . . .
H11A H 0.3598 0.5022 0.3667 0.064 Uiso 1 1 calc R U . . .
H11B H 0.3829 0.5051 0.2572 0.064 Uiso 1 1 calc R U . . .
H11C H 0.3431 0.5718 0.2878 0.064 Uiso 1 1 calc R U . . .
C12 C 0.48060(19) 0.5116(4) 0.2949(4) 0.0376(14) Uani 1 1 d . . . . .
H12A H 0.5034 0.5536 0.2716 0.056 Uiso 1 1 calc R U . . .
H12B H 0.4597 0.4957 0.2393 0.056 Uiso 1 1 calc R U . . .
H12C H 0.4976 0.4619 0.3190 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3530(2) 0.7824(4) 0.2438(4) 0.0417(15) Uani 1 1 d . . . . .
H13A H 0.3842 0.7746 0.2114 0.050 Uiso 1 1 calc R U . . .
H13B H 0.3307 0.7422 0.2128 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3360(2) 0.8702(4) 0.2224(4) 0.0447(15) Uani 1 1 d . . . . .
H14A H 0.3052 0.8790 0.2546 0.067 Uiso 1 1 calc R U . . .
H14B H 0.3328 0.8780 0.1498 0.067 Uiso 1 1 calc R U . . .
H14C H 0.3588 0.9108 0.2490 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4904(3) 0.7825(5) 0.3455(5) 0.0829(19) Uani 1 1 d . . . . .
H15A H 0.5197 0.7484 0.3438 0.099 Uiso 1 1 calc R U . . .
H15B H 0.4677 0.7568 0.2982 0.099 Uiso 1 1 calc R U . . .
C16 C 0.5014(3) 0.8656(5) 0.3108(5) 0.0829(19) Uani 1 1 d . . . . .
H16A H 0.4736 0.9018 0.3187 0.124 Uiso 1 1 calc R U . . .
H16B H 0.5105 0.8634 0.2400 0.124 Uiso 1 1 calc R U . . .
H16C H 0.5277 0.8885 0.3503 0.124 Uiso 1 1 calc R U . . .
C17 C 0.3784(2) 0.5498(4) 0.6729(4) 0.0490(17) Uani 1 1 d . . . . .
H17A H 0.4000 0.5095 0.7059 0.059 Uiso 1 1 calc R U . . .
H17B H 0.3694 0.5920 0.7239 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3351(2) 0.5035(5) 0.6449(6) 0.071(2) Uani 1 1 d . . . . .
H18A H 0.3115 0.5429 0.6184 0.106 Uiso 1 1 calc R U . . .
H18B H 0.3222 0.4752 0.7042 0.106 Uiso 1 1 calc R U . . .
H18C H 0.3427 0.4617 0.5935 0.106 Uiso 1 1 calc R U . . .
C19 C 0.25182(17) 0.7898(3) 0.4688(4) 0.0304(12) Uani 1 1 d . . . . .
C20 C 0.23354(19) 0.8701(4) 0.4494(4) 0.0364(14) Uani 1 1 d . . . . .
C21 C 0.1847(2) 0.8766(4) 0.4303(4) 0.0410(15) Uani 1 1 d . . . . .
H21 H 0.1710 0.9302 0.4186 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1569(2) 0.8071(5) 0.4282(4) 0.0483(17) Uani 1 1 d . . . . .
H22 H 0.1240 0.8132 0.4155 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1753(2) 0.7272(5) 0.4443(4) 0.0466(16) Uani 1 1 d . . . . .
H23 H 0.1553 0.6794 0.4419 0.056 Uiso 1 1 calc R U . . .
C24 C 0.22379(18) 0.7180(4) 0.4642(4) 0.0374(13) Uani 1 1 d . . . . .
C25 C 0.2641(2) 0.9489(4) 0.4509(4) 0.0411(14) Uani 1 1 d . . . . .
H25 H 0.2976 0.9311 0.4395 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2514(3) 1.0118(4) 0.3692(5) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.2205 1.0367 0.3839 0.094 Uiso 1 1 calc R U . . .
H26B H 0.2501 0.9830 0.3043 0.094 Uiso 1 1 calc R U . . .
H26C H 0.2754 1.0561 0.3668 0.094 Uiso 1 1 calc R U . . .
C27 C 0.2618(2) 0.9914(4) 0.5546(5) 0.0561(17) Uani 1 1 d . . . . .
H27A H 0.2801 1.0437 0.5531 0.084 Uiso 1 1 calc R U . . .
H27B H 0.2751 0.9536 0.6053 0.084 Uiso 1 1 calc R U . . .
H27C H 0.2288 1.0039 0.5713 0.084 Uiso 1 1 calc R U . . .
C28 C 0.2443(2) 0.6309(4) 0.4796(5) 0.0493(15) Uani 1 1 d . . . . .
H28 H 0.2788 0.6369 0.4954 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2201(2) 0.5868(5) 0.5685(7) 0.083(2) Uani 1 1 d . . . . .
H29A H 0.2247 0.6201 0.6295 0.124 Uiso 1 1 calc R U . . .
H29B H 0.2340 0.5310 0.5778 0.124 Uiso 1 1 calc R U . . .
H29C H 0.1862 0.5812 0.5548 0.124 Uiso 1 1 calc R U . . .
C30 C 0.2395(3) 0.5780(5) 0.3838(7) 0.098(3) Uani 1 1 d . . . . .
H30A H 0.2061 0.5740 0.3650 0.146 Uiso 1 1 calc R U . . .
H30B H 0.2521 0.5216 0.3960 0.146 Uiso 1 1 calc R U . . .
H30C H 0.2573 0.6046 0.3293 0.146 Uiso 1 1 calc R U . . .
C31 C 0.50204(17) 0.9487(3) 0.5762(4) 0.0280(11) Uani 1 1 d . . . . .
C32 C 0.55172(18) 0.9574(3) 0.5721(4) 0.0349(12) Uani 1 1 d . . . . .
C33 C 0.5703(2) 1.0375(3) 0.5568(5) 0.0429(15) Uani 1 1 d . . . . .
H33 H 0.6036 1.0449 0.5557 0.051 Uiso 1 1 calc R U . . .
C34 C 0.5412(2) 1.1066(4) 0.5432(4) 0.0406(15) Uani 1 1 d . . . . .
H34 H 0.5544 1.1608 0.5334 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4928(2) 1.0952(3) 0.5441(4) 0.0377(14) Uani 1 1 d . . . . .
H35 H 0.4729 1.1423 0.5329 0.045 Uiso 1 1 calc R U . . .
C36 C 0.47220(18) 1.0172(3) 0.5608(4) 0.0319(12) Uani 1 1 d . . . . .
C37 C 0.58367(18) 0.8818(4) 0.5847(5) 0.0414(15) Uani 1 1 d . . . . .
H37 H 0.5643 0.8309 0.5690 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6009(3) 0.8728(5) 0.6923(6) 0.087(3) Uani 1 1 d . . . . .
H38A H 0.6192 0.8208 0.6989 0.130 Uiso 1 1 calc R U . . .
H38B H 0.5736 0.8708 0.7376 0.130 Uiso 1 1 calc R U . . .
H38C H 0.6209 0.9209 0.7097 0.130 Uiso 1 1 calc R U . . .
C39 C 0.6254(3) 0.8825(5) 0.5123(7) 0.089(3) Uani 1 1 d . . . . .
H39A H 0.6465 0.9293 0.5288 0.134 Uiso 1 1 calc R U . . .
H39B H 0.6137 0.8892 0.4435 0.134 Uiso 1 1 calc R U . . .
H39C H 0.6427 0.8295 0.5178 0.134 Uiso 1 1 calc R U . . .
C40 C 0.41864(19) 1.0083(3) 0.5574(5) 0.0401(13) Uani 1 1 d . . . . .
H40 H 0.4108 0.9482 0.5714 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3994(3) 1.0294(5) 0.4549(6) 0.071(2) Uani 1 1 d . . . . .
H41A H 0.4058 1.0886 0.4399 0.107 Uiso 1 1 calc R U . . .
H41B H 0.3652 1.0195 0.4538 0.107 Uiso 1 1 calc R U . . .
H41C H 0.4148 0.9939 0.4045 0.107 Uiso 1 1 calc R U . . .
C42 C 0.3940(2) 1.0621(5) 0.6376(6) 0.070(2) Uani 1 1 d . . . . .
H42A H 0.3996 1.1217 0.6237 0.104 Uiso 1 1 calc R U . . .
H42B H 0.4066 1.0480 0.7039 0.104 Uiso 1 1 calc R U . . .
H42C H 0.3599 1.0510 0.6364 0.104 Uiso 1 1 calc R U . . .
C43 C 0.49697(18) 0.4810(3) 0.5040(3) 0.0258(11) Uani 1 1 d . . . . .
C44 C 0.48348(19) 0.3991(3) 0.5323(3) 0.0286(12) Uani 1 1 d . . . . .
C45 C 0.5186(2) 0.3449(3) 0.5641(4) 0.0372(12) Uani 1 1 d . . . . .
H45 H 0.5102 0.2896 0.5841 0.045 Uiso 1 1 calc R U . . .
C46 C 0.5653(2) 0.3687(3) 0.5676(4) 0.0400(13) Uani 1 1 d . . . . .
H46 H 0.5889 0.3297 0.5874 0.048 Uiso 1 1 calc R U . . .
C47 C 0.5774(2) 0.4492(3) 0.5423(3) 0.0349(13) Uani 1 1 d . . . . .
H47 H 0.6097 0.4655 0.5465 0.042 Uiso 1 1 calc R U . . .
C48 C 0.54410(19) 0.5078(3) 0.5105(3) 0.0298(12) Uani 1 1 d . . . . .
C49 C 0.4321(2) 0.3713(3) 0.5277(4) 0.0381(14) Uani 1 1 d . . . . .
H49 H 0.4120 0.4230 0.5259 0.046 Uiso 1 1 calc R U . . .
C50 C 0.4225(2) 0.3218(4) 0.4319(5) 0.0517(17) Uani 1 1 d . . . . .
H50A H 0.4285 0.3576 0.3735 0.078 Uiso 1 1 calc R U . . .
H50B H 0.3894 0.3033 0.4311 0.078 Uiso 1 1 calc R U . . .
H50C H 0.4433 0.2727 0.4294 0.078 Uiso 1 1 calc R U . . .
C51 C 0.4174(2) 0.3203(4) 0.6195(5) 0.0523(17) Uani 1 1 d . . . . .
H51A H 0.4362 0.2687 0.6226 0.079 Uiso 1 1 calc R U . . .
H51B H 0.3837 0.3059 0.6144 0.079 Uiso 1 1 calc R U . . .
H51C H 0.4227 0.3536 0.6803 0.079 Uiso 1 1 calc R U . . .
C52 C 0.55957(18) 0.5968(3) 0.4888(4) 0.0347(12) Uani 1 1 d . . . . .
H52 H 0.5317 0.6279 0.4615 0.042 Uiso 1 1 calc R U . . .
C53 C 0.5991(2) 0.6009(4) 0.4108(5) 0.0583(18) Uani 1 1 d . . . . .
H53A H 0.6053 0.6597 0.3935 0.087 Uiso 1 1 calc R U . . .
H53B H 0.5894 0.5702 0.3505 0.087 Uiso 1 1 calc R U . . .
H53C H 0.6279 0.5755 0.4384 0.087 Uiso 1 1 calc R U . . .
C54 C 0.5752(2) 0.6405(4) 0.5850(5) 0.0453(15) Uani 1 1 d . . . . .
H54A H 0.6017 0.6096 0.6148 0.068 Uiso 1 1 calc R U . . .
H54B H 0.5487 0.6421 0.6324 0.068 Uiso 1 1 calc R U . . .
H54C H 0.5853 0.6979 0.5695 0.068 Uiso 1 1 calc R U . . .
N1 N 0.30164(13) 0.7837(3) 0.4904(3) 0.0265(9) Uani 1 1 d . . . . .
N2 N 0.48331(14) 0.8668(3) 0.5919(3) 0.0263(10) Uani 1 1 d . . . . .
N3 N 0.46012(14) 0.5376(2) 0.4720(3) 0.0237(8) Uani 1 1 d . . . . .
O1 O 0.39257(11) 0.8094(2) 0.5037(2) 0.0224(7) Uani 1 1 d . . . . .
O2 O 0.45932(11) 0.70483(19) 0.6009(2) 0.0224(7) Uani 1 1 d . . . . .
O3 O 0.39108(12) 0.6469(2) 0.4310(2) 0.0267(8) Uani 1 1 d . . . . .
Zn1 Zn 0.35902(2) 0.75531(4) 0.38758(4) 0.02549(13) Uani 1 1 d . . . . .
Zn2 Zn 0.46361(2) 0.77672(3) 0.48131(4) 0.02429(13) Uani 1 1 d . . . . .
Zn3 Zn 0.41463(2) 0.60824(3) 0.56708(4) 0.02441(13) 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 N1 1.286(6) . ?
C1 C2 1.486(6) . ?
C1 C3 1.501(7) . ?
C2 O1 1.337(5) . ?
C2 C4 1.351(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.517(7) . ?
C4 H4 0.9500 . ?
C5 O2 1.427(5) . ?
C5 C6 1.528(7) . ?
C5 C7 1.533(6) . ?
C6 N2 1.282(6) . ?
C6 C8 1.507(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O3 1.404(5) . ?
C9 C10 1.503(6) . ?
C9 C11 1.536(7) . ?
C9 H9 1.0000 . ?
C10 N3 1.273(6) . ?
C10 C12 1.512(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.505(8) . ?
C13 Zn1 1.972(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.437(9) . ?
C15 Zn2 1.965(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.476(8) . ?
C17 Zn3 1.977(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.392(7) . ?
C19 C20 1.404(7) . ?
C19 N1 1.440(6) . ?
C20 C21 1.408(7) . ?
C20 C25 1.525(8) . ?
C21 C22 1.357(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(7) . ?
C23 H23 0.9500 . ?
C24 C28 1.518(8) . ?
C25 C26 1.523(8) . ?
C25 C27 1.540(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.537(9) . ?
C28 C29 1.539(10) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.394(7) . ?
C31 C32 1.412(7) . ?
C31 N2 1.424(6) . ?
C32 C33 1.394(7) . ?
C32 C37 1.515(7) . ?
C33 C34 1.385(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(7) . ?
C35 H35 0.9500 . ?
C36 C40 1.521(7) . ?
C37 C38 1.521(9) . ?
C37 C39 1.524(8) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.508(9) . ?
C40 C42 1.539(9) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.401(7) . ?
C43 C44 1.410(7) . ?
C43 N3 1.442(6) . ?
C44 C45 1.383(7) . ?
C44 C49 1.520(8) . ?
C45 C46 1.373(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(7) . ?
C47 H47 0.9500 . ?
C48 C52 1.512(7) . ?
C49 C50 1.526(8) . ?
C49 C51 1.526(7) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.525(8) . ?
C52 C53 1.527(8) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N1 Zn1 2.171(4) . ?
N2 Zn2 2.131(4) . ?
N3 Zn3 2.127(4) . ?
O1 Zn1 2.010(3) . ?
O1 Zn2 2.095(3) . ?
O2 Zn2 1.967(3) . ?
O2 Zn3 2.041(3) . ?
O3 Zn3 2.028(3) . ?
O3 Zn1 2.035(3) . ?

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
N1 C1 C2 115.1(4) . . ?
N1 C1 C3 124.0(4) . . ?
C2 C1 C3 120.9(4) . . ?
O1 C2 C4 124.4(4) . . ?
O1 C2 C1 114.6(4) . . ?
C4 C2 C1 120.7(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 122.8(4) . . ?
C2 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
O2 C5 C4 109.5(4) . . ?
O2 C5 C6 110.1(4) . . ?
C4 C5 C6 105.5(4) . . ?
O2 C5 C7 108.4(4) . . ?
C4 C5 C7 111.7(4) . . ?
C6 C5 C7 111.6(4) . . ?
N2 C6 C8 123.7(5) . . ?
N2 C6 C5 118.2(4) . . ?
C8 C6 C5 118.0(4) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 112.7(4) . . ?
O3 C9 C11 110.1(4) . . ?
C10 C9 C11 108.6(4) . . ?
O3 C9 H9 108.5 . . ?
C10 C9 H9 108.5 . . ?
C11 C9 H9 108.5 . . ?
N3 C10 C9 118.1(4) . . ?
N3 C10 C12 124.5(5) . . ?
C9 C10 C12 117.3(4) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Zn1 114.5(4) . . ?
C14 C13 H13A 108.6 . . ?
Zn1 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
Zn1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Zn2 115.0(5) . . ?
C16 C15 H15A 108.5 . . ?
Zn2 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
Zn2 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Zn3 119.0(5) . . ?
C18 C17 H17A 107.6 . . ?
Zn3 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
Zn3 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 122.0(5) . . ?
C24 C19 N1 120.7(5) . . ?
C20 C19 N1 117.3(5) . . ?
C19 C20 C21 117.5(6) . . ?
C19 C20 C25 122.7(5) . . ?
C21 C20 C25 119.8(5) . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.7(6) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 119.3(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 118.6(6) . . ?
C19 C24 C28 121.8(5) . . ?
C23 C24 C28 119.6(5) . . ?
C26 C25 C20 113.5(5) . . ?
C26 C25 C27 110.1(5) . . ?
C20 C25 C27 110.5(5) . . ?
C26 C25 H25 107.5 . . ?
C20 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 110.8(6) . . ?
C24 C28 C29 110.6(5) . . ?
C30 C28 C29 110.5(6) . . ?
C24 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 121.2(5) . . ?
C36 C31 N2 121.0(4) . . ?
C32 C31 N2 117.7(4) . . ?
C33 C32 C31 118.0(5) . . ?
C33 C32 C37 121.3(5) . . ?
C31 C32 C37 120.7(5) . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 122.2(5) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 118.1(5) . . ?
C35 C36 C40 119.7(5) . . ?
C31 C36 C40 122.2(4) . . ?
C32 C37 C38 111.7(5) . . ?
C32 C37 C39 112.6(5) . . ?
C38 C37 C39 110.6(6) . . ?
C32 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C36 111.4(5) . . ?
C41 C40 C42 110.0(6) . . ?
C36 C40 C42 112.2(5) . . ?
C41 C40 H40 107.7 . . ?
C36 C40 H40 107.7 . . ?
C42 C40 H40 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 121.5(5) . . ?
C48 C43 N3 121.0(4) . . ?
C44 C43 N3 117.5(4) . . ?
C45 C44 C43 117.8(5) . . ?
C45 C44 C49 121.1(5) . . ?
C43 C44 C49 121.1(5) . . ?
C46 C45 C44 121.8(5) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 122.2(5) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C43 117.2(5) . . ?
C47 C48 C52 119.5(5) . . ?
C43 C48 C52 123.3(5) . . ?
C44 C49 C50 110.7(5) . . ?
C44 C49 C51 112.5(5) . . ?
C50 C49 C51 110.4(5) . . ?
C44 C49 H49 107.7 . . ?
C50 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 110.5(4) . . ?
C48 C52 C53 112.5(5) . . ?
C54 C52 C53 109.9(5) . . ?
C48 C52 H52 107.9 . . ?
C54 C52 H52 107.9 . . ?
C53 C52 H52 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 N1 C19 121.7(4) . . ?
C1 N1 Zn1 109.9(3) . . ?
C19 N1 Zn1 128.2(3) . . ?
C6 N2 C31 122.6(4) . . ?
C6 N2 Zn2 108.5(3) . . ?
C31 N2 Zn2 127.8(3) . . ?
C10 N3 C43 120.7(4) . . ?
C10 N3 Zn3 113.1(3) . . ?
C43 N3 Zn3 126.2(3) . . ?
C2 O1 Zn1 110.1(3) . . ?
C2 O1 Zn2 121.8(3) . . ?
Zn1 O1 Zn2 103.62(13) . . ?
C5 O2 Zn2 108.2(3) . . ?
C5 O2 Zn3 114.6(3) . . ?
Zn2 O2 Zn3 107.33(14) . . ?
C9 O3 Zn3 113.6(3) . . ?
C9 O3 Zn1 113.7(3) . . ?
Zn3 O3 Zn1 131.19(16) . . ?
C13 Zn1 O1 134.1(2) . . ?
C13 Zn1 O3 120.10(19) . . ?
O1 Zn1 O3 86.26(12) . . ?
C13 Zn1 N1 120.2(2) . . ?
O1 Zn1 N1 77.09(14) . . ?
O3 Zn1 N1 109.24(14) . . ?
C15 Zn2 O2 143.0(3) . . ?
C15 Zn2 O1 119.3(3) . . ?
O2 Zn2 O1 88.30(12) . . ?
C15 Zn2 N2 120.3(2) . . ?
O2 Zn2 N2 81.21(14) . . ?
O1 Zn2 N2 89.10(14) . . ?
C17 Zn3 O3 127.7(2) . . ?
C17 Zn3 O2 121.2(2) . . ?
O3 Zn3 O2 99.90(13) . . ?
C17 Zn3 N3 119.3(2) . . ?
O3 Zn3 N3 79.98(14) . . ?
O2 Zn3 N3 99.02(13) . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1957507'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-12-30 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            'C46 H66 Al2 N4'
_chemical_formula_weight         728.98

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'
Al Al 0.0645 0.0514 '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                   14.239(13)
_cell_length_b                   8.148(3)
_cell_length_c                   38.13(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.22(3)
_cell_angle_gamma                90
_cell_volume                     4423(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4119
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.15

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   0.6815
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.980
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            21974
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.719
_diffrn_reflns_theta_max         25.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             7701
_reflns_number_gt                5035
_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+3.4700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7701
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.005
_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
C34 C 0.5823(2) 0.3683(3) 0.06530(6) 0.0849(17) Uani 1 1 d G . . . .
H34 H 0.5612 0.4248 0.0448 0.102 Uiso 1 1 calc R U . . .
C35 C 0.52666(16) 0.3653(3) 0.09481(8) 0.0817(15) Uani 1 1 d G . . . .
H35 H 0.4676 0.4197 0.0945 0.098 Uiso 1 1 calc R U . . .
C36 C 0.55743(14) 0.2827(3) 0.12482(6) 0.0538(10) Uani 1 1 d G . . . .
C31 C 0.64379(14) 0.2032(2) 0.12530(4) 0.0339(7) Uani 1 1 d G . . . .
C32 C 0.69940(14) 0.2062(3) 0.09579(6) 0.0455(9) Uani 1 1 d G . . . .
C33 C 0.6686(2) 0.2888(3) 0.06578(5) 0.0728(13) Uani 1 1 d G . . . .
H33 H 0.7066 0.2908 0.0456 0.087 Uiso 1 1 calc R U . . .
Al1 Al 0.20600(6) 0.70233(10) 0.05111(2) 0.0284(2) Uani 1 1 d . . . . .
N1 N 0.22434(15) 0.9438(3) 0.05261(6) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.15093(15) 0.7336(2) 0.09378(5) 0.0247(5) Uani 1 1 d . . . . .
C1 C 0.18659(19) 1.0136(3) 0.07908(7) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.2749(2) 1.0414(3) 0.02736(7) 0.0277(6) Uani 1 1 d . . . . .
C16 C 0.1175(2) 0.6092(3) 0.11706(7) 0.0277(6) Uani 1 1 d . . . . .
C2 C 0.1360(2) 0.9053(3) 0.10457(7) 0.0297(7) Uani 1 1 d . . . . .
C13 C 0.2259(2) 1.1092(4) -0.00107(7) 0.0351(7) Uani 1 1 d . . . . .
C9 C 0.3716(2) 1.0629(3) 0.03236(8) 0.0346(7) Uani 1 1 d . . . . .
C17 C 0.0278(2) 0.5389(3) 0.11241(8) 0.0341(7) Uani 1 1 d . . . . .
C21 C 0.1772(2) 0.5473(3) 0.14425(7) 0.0362(7) Uani 1 1 d . . . . .
C22 C -0.0369(2) 0.5822(4) 0.08178(9) 0.0493(9) Uani 1 1 d . . . . .
H22A H -0.0032 0.6512 0.0652 0.074 Uiso 1 1 calc R U . . .
H22B H -0.0916 0.6421 0.0903 0.074 Uiso 1 1 calc R U . . .
H22C H -0.0579 0.4814 0.0700 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4230(2) 0.9964(4) 0.06438(8) 0.0454(8) Uani 1 1 d . . . . .
H14A H 0.4904 1.0174 0.0624 0.068 Uiso 1 1 calc R U . . .
H14B H 0.4121 0.8780 0.0661 0.068 Uiso 1 1 calc R U . . .
H14C H 0.3997 1.0508 0.0854 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2761(3) 1.1991(4) -0.02526(8) 0.0442(8) Uani 1 1 d . . . . .
H12 H 0.2439 1.2478 -0.0447 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1912(2) 1.1960(3) 0.08517(8) 0.0448(8) Uani 1 1 d . . . . .
H3A H 0.2505 1.2235 0.0973 0.067 Uiso 1 1 calc R U . . .
H3B H 0.1385 1.2299 0.0996 0.067 Uiso 1 1 calc R U . . .
H3C H 0.1878 1.2533 0.0626 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4193(2) 1.1523(4) 0.00717(8) 0.0437(8) Uani 1 1 d . . . . .
H10 H 0.4853 1.1678 0.0097 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3716(3) 1.2191(4) -0.02157(8) 0.0476(9) Uani 1 1 d . . . . .
H11 H 0.4051 1.2786 -0.0387 0.057 Uiso 1 1 calc R U . . .
C19 C 0.0531(3) 0.3709(4) 0.16419(9) 0.0542(10) Uani 1 1 d . . . . .
H19 H 0.0302 0.2947 0.1808 0.065 Uiso 1 1 calc R U . . .
C18 C -0.0032(3) 0.4221(4) 0.13653(9) 0.0490(9) Uani 1 1 d . . . . .
H18 H -0.0644 0.3771 0.1337 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1424(3) 0.4310(4) 0.16755(8) 0.0501(9) Uani 1 1 d . . . . .
H20 H 0.1819 0.3927 0.1862 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0311(2) 0.9549(4) 0.10292(9) 0.0453(8) Uani 1 1 d . . . . .
H5A H 0.0067 0.9419 0.0789 0.068 Uiso 1 1 calc R U . . .
H5B H 0.0248 1.0698 0.1101 0.068 Uiso 1 1 calc R U . . .
H5C H -0.0045 0.8846 0.1187 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3279(2) 0.5898(4) 0.04878(9) 0.0464(9) Uani 1 1 d . . . . .
H6A H 0.3643 0.6103 0.0704 0.070 Uiso 1 1 calc R U . . .
H6B H 0.3626 0.6315 0.0287 0.070 Uiso 1 1 calc R U . . .
H6C H 0.3176 0.4716 0.0460 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1743(3) 0.9437(4) 0.14179(7) 0.0467(9) Uani 1 1 d . . . . .
H4A H 0.1474 0.8666 0.1585 0.070 Uiso 1 1 calc R U . . .
H4B H 0.1571 1.0561 0.1482 0.070 Uiso 1 1 calc R U . . .
H4C H 0.2429 0.9330 0.1423 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1268(2) 0.6372(4) 0.01048(8) 0.0516(9) Uani 1 1 d . . . . .
H7A H 0.1132 0.5195 0.0118 0.077 Uiso 1 1 calc R U . . .
H7B H 0.1599 0.6606 -0.0112 0.077 Uiso 1 1 calc R U . . .
H7C H 0.0678 0.6992 0.0106 0.077 Uiso 1 1 calc R U . . .
C15 C 0.1208(2) 1.0898(4) -0.00524(9) 0.0534(9) Uani 1 1 d . . . . .
H15A H 0.1048 0.9728 -0.0059 0.080 Uiso 1 1 calc R U . . .
H15B H 0.0994 1.1419 -0.0272 0.080 Uiso 1 1 calc R U . . .
H15C H 0.0899 1.1420 0.0146 0.080 Uiso 1 1 calc R U . . .
C23 C 0.2786(2) 0.5980(4) 0.14836(9) 0.0554(10) Uani 1 1 d . . . . .
H23A H 0.2858 0.6718 0.1685 0.083 Uiso 1 1 calc R U . . .
H23B H 0.2983 0.6549 0.1271 0.083 Uiso 1 1 calc R U . . .
H23C H 0.3177 0.5004 0.1521 0.083 Uiso 1 1 calc R U . . .
Al2 Al 0.65012(7) -0.12589(11) 0.16318(2) 0.0346(2) Uani 1 1 d . . . . .
N3 N 0.67279(15) 0.1116(3) 0.15565(6) 0.0284(5) Uani 1 1 d . . . . .
N4 N 0.72445(16) -0.0948(3) 0.20251(6) 0.0282(5) Uani 1 1 d . . . . .
C39 C 0.7676(2) -0.2200(3) 0.22366(7) 0.0279(6) Uani 1 1 d . . . . .
C25 C 0.7388(2) 0.0773(3) 0.21354(7) 0.0327(7) Uani 1 1 d . . . . .
C24 C 0.7137(2) 0.1835(3) 0.18192(7) 0.0301(7) Uani 1 1 d . . . . .
C40 C 0.7171(2) -0.2988(4) 0.25022(7) 0.0366(7) Uani 1 1 d . . . . .
C44 C 0.8597(2) -0.2720(3) 0.21698(8) 0.0344(7) Uani 1 1 d . . . . .
C41 C 0.7627(3) -0.4174(4) 0.27116(8) 0.0482(9) Uani 1 1 d . . . . .
H41 H 0.7293 -0.4692 0.2894 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9018(2) -0.3911(4) 0.23867(9) 0.0465(9) Uani 1 1 d . . . . .
H43 H 0.9644 -0.4248 0.2345 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8538(3) -0.4599(4) 0.26584(9) 0.0530(10) Uani 1 1 d . . . . .
H42 H 0.8841 -0.5371 0.2809 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7355(3) 0.3633(4) 0.18268(8) 0.0486(9) Uani 1 1 d . . . . .
H26A H 0.8031 0.3795 0.1799 0.073 Uiso 1 1 calc R U . . .
H26B H 0.7165 0.4096 0.2052 0.073 Uiso 1 1 calc R U . . .
H26C H 0.7010 0.4183 0.1635 0.073 Uiso 1 1 calc R U . . .
C46 C 0.9144(2) -0.2096(4) 0.18637(9) 0.0496(9) Uani 1 1 d . . . . .
H46A H 0.8721 -0.1503 0.1702 0.074 Uiso 1 1 calc R U . . .
H46B H 0.9427 -0.3024 0.1741 0.074 Uiso 1 1 calc R U . . .
H46C H 0.9640 -0.1353 0.1949 0.074 Uiso 1 1 calc R U . . .
C28 C 0.8405(2) 0.1164(4) 0.22559(10) 0.0569(10) Uani 1 1 d . . . . .
H28A H 0.8602 0.0390 0.2440 0.085 Uiso 1 1 calc R U . . .
H28B H 0.8435 0.2286 0.2348 0.085 Uiso 1 1 calc R U . . .
H28C H 0.8823 0.1065 0.2056 0.085 Uiso 1 1 calc R U . . .
C27 C 0.6726(3) 0.1286(4) 0.24307(8) 0.0559(10) Uani 1 1 d . . . . .
H27A H 0.6072 0.1115 0.2353 0.084 Uiso 1 1 calc R U . . .
H27B H 0.6824 0.2448 0.2487 0.084 Uiso 1 1 calc R U . . .
H27C H 0.6860 0.0620 0.2640 0.084 Uiso 1 1 calc R U . . .
C45 C 0.6147(2) -0.2653(5) 0.25621(9) 0.0608(10) Uani 1 1 d . . . . .
H45A H 0.6087 -0.1842 0.2750 0.091 Uiso 1 1 calc R U . . .
H45B H 0.5834 -0.3673 0.2629 0.091 Uiso 1 1 calc R U . . .
H45C H 0.5854 -0.2225 0.2346 0.091 Uiso 1 1 calc R U . . .
C29 C 0.6980(3) -0.2614(4) 0.12504(8) 0.0586(11) Uani 1 1 d . . . . .
H29A H 0.7668 -0.2642 0.1265 0.088 Uiso 1 1 calc R U . . .
H29B H 0.6778 -0.2147 0.1024 0.088 Uiso 1 1 calc R U . . .
H29C H 0.6733 -0.3732 0.1271 0.088 Uiso 1 1 calc R U . . .
C30 C 0.5132(2) -0.1588(5) 0.16786(10) 0.0703(12) Uani 1 1 d . . . . .
H30A H 0.5004 -0.2750 0.1724 0.106 Uiso 1 1 calc R U . . .
H30B H 0.4807 -0.1250 0.1461 0.106 Uiso 1 1 calc R U . . .
H30C H 0.4906 -0.0926 0.1874 0.106 Uiso 1 1 calc R U . . .
C38 C 0.7950(3) 0.1235(5) 0.09631(10) 0.0658(11) Uani 1 1 d . . . . .
H38A H 0.8258 0.1404 0.1193 0.099 Uiso 1 1 calc R U . . .
H38B H 0.8338 0.1711 0.0780 0.099 Uiso 1 1 calc R U . . .
H38C H 0.7872 0.0056 0.0920 0.099 Uiso 1 1 calc R U . . .
C37 C 0.4956(3) 0.2835(5) 0.15660(12) 0.0847(14) Uani 1 1 d . . . . .
H37A H 0.4310 0.3109 0.1493 0.127 Uiso 1 1 calc R U . . .
H37B H 0.5189 0.3653 0.1735 0.127 Uiso 1 1 calc R U . . .
H37C H 0.4967 0.1747 0.1676 0.127 Uiso 1 1 calc R U . . .


_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
C34 C35 1.3900 . ?
C34 C33 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C31 1.3900 . ?
C36 C37 1.513(5) . ?
C31 C32 1.3900 . ?
C31 N3 1.431(3) . ?
C32 C33 1.3900 . ?
C32 C38 1.519(4) . ?
C33 H33 0.9500 . ?
Al1 N2 1.839(2) . ?
Al1 C6 1.967(3) . ?
Al1 C7 1.970(3) . ?
Al1 N1 1.986(2) . ?
N1 C1 1.286(3) . ?
N1 C8 1.451(3) . ?
N2 C16 1.435(3) . ?
N2 C2 1.475(3) . ?
C1 C3 1.505(4) . ?
C1 C2 1.508(4) . ?
C8 C13 1.391(4) . ?
C8 C9 1.397(4) . ?
C16 C17 1.408(4) . ?
C16 C21 1.419(4) . ?
C2 C4 1.542(4) . ?
C2 C5 1.547(4) . ?
C13 C12 1.388(4) . ?
C13 C15 1.510(4) . ?
C9 C10 1.394(4) . ?
C9 C14 1.511(4) . ?
C17 C18 1.402(4) . ?
C17 C22 1.514(4) . ?
C21 C20 1.397(4) . ?
C21 C23 1.507(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 C11 1.374(5) . ?
C12 H12 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C19 C20 1.366(5) . ?
C19 C18 1.376(5) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Al2 N4 1.835(2) . ?
Al2 C29 1.960(3) . ?
Al2 C30 1.980(4) . ?
Al2 N3 1.983(2) . ?
N3 C24 1.289(3) . ?
N4 C39 1.431(3) . ?
N4 C25 1.477(3) . ?
C39 C44 1.406(4) . ?
C39 C40 1.409(4) . ?
C25 C24 1.520(4) . ?
C25 C27 1.542(4) . ?
C25 C28 1.543(4) . ?
C24 C26 1.497(4) . ?
C40 C41 1.404(4) . ?
C40 C45 1.505(5) . ?
C44 C43 1.401(4) . ?
C44 C46 1.506(4) . ?
C41 C42 1.361(5) . ?
C41 H41 0.9500 . ?
C43 C42 1.373(5) . ?
C43 H43 0.9500 . ?
C42 H42 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C37 118.6(2) . . ?
C31 C36 C37 121.4(2) . . ?
C36 C31 C32 120.0 . . ?
C36 C31 N3 119.62(17) . . ?
C32 C31 N3 120.31(17) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C38 119.5(2) . . ?
C31 C32 C38 120.5(2) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
N2 Al1 C6 119.87(13) . . ?
N2 Al1 C7 119.02(14) . . ?
C6 Al1 C7 109.29(15) . . ?
N2 Al1 N1 84.01(10) . . ?
C6 Al1 N1 110.33(12) . . ?
C7 Al1 N1 111.24(13) . . ?
C1 N1 C8 120.0(2) . . ?
C1 N1 Al1 113.80(19) . . ?
C8 N1 Al1 126.20(18) . . ?
C16 N2 C2 116.4(2) . . ?
C16 N2 Al1 127.08(17) . . ?
C2 N2 Al1 116.42(17) . . ?
N1 C1 C3 122.7(3) . . ?
N1 C1 C2 117.4(2) . . ?
C3 C1 C2 119.9(2) . . ?
C13 C8 C9 122.2(3) . . ?
C13 C8 N1 119.2(3) . . ?
C9 C8 N1 118.6(2) . . ?
C17 C16 C21 118.4(3) . . ?
C17 C16 N2 121.4(2) . . ?
C21 C16 N2 120.1(3) . . ?
N2 C2 C1 107.5(2) . . ?
N2 C2 C4 113.5(2) . . ?
C1 C2 C4 108.0(2) . . ?
N2 C2 C5 112.4(2) . . ?
C1 C2 C5 107.1(2) . . ?
C4 C2 C5 107.9(2) . . ?
C12 C13 C8 118.1(3) . . ?
C12 C13 C15 120.6(3) . . ?
C8 C13 C15 121.3(3) . . ?
C10 C9 C8 117.7(3) . . ?
C10 C9 C14 120.6(3) . . ?
C8 C9 C14 121.6(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 C22 118.0(3) . . ?
C16 C17 C22 122.6(3) . . ?
C20 C21 C16 119.4(3) . . ?
C20 C21 C23 118.1(3) . . ?
C16 C21 C23 122.4(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Al1 C7 H7A 109.5 . . ?
Al1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 Al2 C29 118.72(14) . . ?
N4 Al2 C30 119.80(15) . . ?
C29 Al2 C30 110.45(18) . . ?
N4 Al2 N3 83.74(10) . . ?
C29 Al2 N3 112.47(13) . . ?
C30 Al2 N3 107.98(14) . . ?
C24 N3 C31 120.6(2) . . ?
C24 N3 Al2 113.79(18) . . ?
C31 N3 Al2 125.51(16) . . ?
C39 N4 C25 117.5(2) . . ?
C39 N4 Al2 126.57(17) . . ?
C25 N4 Al2 115.95(16) . . ?
C44 C39 C40 119.0(3) . . ?
C44 C39 N4 120.2(2) . . ?
C40 C39 N4 120.7(3) . . ?
N4 C25 C24 106.6(2) . . ?
N4 C25 C27 112.5(2) . . ?
C24 C25 C27 106.7(2) . . ?
N4 C25 C28 113.8(2) . . ?
C24 C25 C28 108.8(3) . . ?
C27 C25 C28 108.1(3) . . ?
N3 C24 C26 123.3(3) . . ?
N3 C24 C25 116.9(2) . . ?
C26 C24 C25 119.8(2) . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 C45 118.4(3) . . ?
C39 C40 C45 122.5(3) . . ?
C43 C44 C39 119.4(3) . . ?
C43 C44 C46 118.0(3) . . ?
C39 C44 C46 122.6(3) . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Al2 C29 H29A 109.5 . . ?
Al2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Al2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al2 C30 H30A 109.5 . . ?
Al2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Al2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C34 C35 C36 C37 179.4(3) . . . . ?
C35 C36 C31 C32 0.0 . . . . ?
C37 C36 C31 C32 -179.3(3) . . . . ?
C35 C36 C31 N3 -176.9(2) . . . . ?
C37 C36 C31 N3 3.8(3) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
N3 C31 C32 C33 176.8(2) . . . . ?
C36 C31 C32 C38 178.4(2) . . . . ?
N3 C31 C32 C38 -4.8(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C38 C32 C33 C34 -178.4(2) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C6 Al1 N2 C16 -64.6(3) . . . . ?
C7 Al1 N2 C16 74.4(3) . . . . ?
N1 Al1 N2 C16 -174.6(2) . . . . ?
C6 Al1 N2 C2 118.1(2) . . . . ?
C7 Al1 N2 C2 -102.9(2) . . . . ?
N1 Al1 N2 C2 8.06(19) . . . . ?
C8 N1 C1 C3 0.7(4) . . . . ?
Al1 N1 C1 C3 -179.5(2) . . . . ?
C8 N1 C1 C2 -179.4(2) . . . . ?
Al1 N1 C1 C2 0.4(3) . . . . ?
C1 N1 C8 C13 -88.6(3) . . . . ?
Al1 N1 C8 C13 91.6(3) . . . . ?
C1 N1 C8 C9 91.9(3) . . . . ?
Al1 N1 C8 C9 -87.9(3) . . . . ?
C2 N2 C16 C17 94.0(3) . . . . ?
Al1 N2 C16 C17 -83.4(3) . . . . ?
C2 N2 C16 C21 -89.8(3) . . . . ?
Al1 N2 C16 C21 92.9(3) . . . . ?
C16 N2 C2 C1 173.0(2) . . . . ?
Al1 N2 C2 C1 -9.4(3) . . . . ?
C16 N2 C2 C4 53.5(3) . . . . ?
Al1 N2 C2 C4 -128.9(2) . . . . ?
C16 N2 C2 C5 -69.3(3) . . . . ?
Al1 N2 C2 C5 108.3(2) . . . . ?
N1 C1 C2 N2 5.4(3) . . . . ?
C3 C1 C2 N2 -174.6(2) . . . . ?
N1 C1 C2 C4 128.4(3) . . . . ?
C3 C1 C2 C4 -51.7(3) . . . . ?
N1 C1 C2 C5 -115.6(3) . . . . ?
C3 C1 C2 C5 64.3(3) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
N1 C8 C13 C12 -178.7(3) . . . . ?
C9 C8 C13 C15 -177.7(3) . . . . ?
N1 C8 C13 C15 2.8(4) . . . . ?
C13 C8 C9 C10 -1.6(4) . . . . ?
N1 C8 C9 C10 177.9(3) . . . . ?
C13 C8 C9 C14 176.6(3) . . . . ?
N1 C8 C9 C14 -3.9(4) . . . . ?
C21 C16 C17 C18 5.9(4) . . . . ?
N2 C16 C17 C18 -177.7(2) . . . . ?
C21 C16 C17 C22 -172.9(3) . . . . ?
N2 C16 C17 C22 3.4(4) . . . . ?
C17 C16 C21 C20 -6.1(4) . . . . ?
N2 C16 C21 C20 177.5(2) . . . . ?
C17 C16 C21 C23 171.7(3) . . . . ?
N2 C16 C21 C23 -4.7(4) . . . . ?
C8 C13 C12 C11 0.8(5) . . . . ?
C15 C13 C12 C11 179.4(3) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C14 C9 C10 C11 -177.4(3) . . . . ?
C13 C12 C11 C10 -1.7(5) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C20 C19 C18 C17 -2.4(5) . . . . ?
C16 C17 C18 C19 -1.8(5) . . . . ?
C22 C17 C18 C19 177.1(3) . . . . ?
C18 C19 C20 C21 2.1(5) . . . . ?
C16 C21 C20 C19 2.1(5) . . . . ?
C23 C21 C20 C19 -175.8(3) . . . . ?
C36 C31 N3 C24 -84.8(3) . . . . ?
C32 C31 N3 C24 98.4(3) . . . . ?
C36 C31 N3 Al2 91.9(2) . . . . ?
C32 C31 N3 Al2 -85.0(2) . . . . ?
C29 Al2 N4 C39 -53.2(3) . . . . ?
C30 Al2 N4 C39 87.4(3) . . . . ?
N3 Al2 N4 C39 -165.4(2) . . . . ?
C29 Al2 N4 C25 128.2(2) . . . . ?
C30 Al2 N4 C25 -91.2(2) . . . . ?
N3 Al2 N4 C25 16.0(2) . . . . ?
C25 N4 C39 C44 -88.6(3) . . . . ?
Al2 N4 C39 C44 92.8(3) . . . . ?
C25 N4 C39 C40 94.7(3) . . . . ?
Al2 N4 C39 C40 -83.9(3) . . . . ?
C39 N4 C25 C24 162.7(2) . . . . ?
Al2 N4 C25 C24 -18.6(3) . . . . ?
C39 N4 C25 C27 -80.7(3) . . . . ?
Al2 N4 C25 C27 98.0(3) . . . . ?
C39 N4 C25 C28 42.7(4) . . . . ?
Al2 N4 C25 C28 -138.6(2) . . . . ?
C31 N3 C24 C26 -1.1(4) . . . . ?
Al2 N3 C24 C26 -178.2(2) . . . . ?
C31 N3 C24 C25 177.8(2) . . . . ?
Al2 N3 C24 C25 0.8(3) . . . . ?
N4 C25 C24 N3 10.8(3) . . . . ?
C27 C25 C24 N3 -109.6(3) . . . . ?
C28 C25 C24 N3 133.9(3) . . . . ?
N4 C25 C24 C26 -170.2(3) . . . . ?
C27 C25 C24 C26 69.4(4) . . . . ?
C28 C25 C24 C26 -47.1(4) . . . . ?
C44 C39 C40 C41 5.2(4) . . . . ?
N4 C39 C40 C41 -178.0(2) . . . . ?
C44 C39 C40 C45 -172.5(3) . . . . ?
N4 C39 C40 C45 4.3(4) . . . . ?
C40 C39 C44 C43 -5.2(4) . . . . ?
N4 C39 C44 C43 178.0(2) . . . . ?
C40 C39 C44 C46 172.3(3) . . . . ?
N4 C39 C44 C46 -4.5(4) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C45 C40 C41 C42 176.4(3) . . . . ?
C39 C44 C43 C42 1.3(4) . . . . ?
C46 C44 C43 C42 -176.3(3) . . . . ?
C40 C41 C42 C43 -2.6(5) . . . . ?
C44 C43 C42 C41 2.7(5) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1957506'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-12-30 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            'C27 H41 Al N2'
_chemical_formula_weight         420.60

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.425(2)
_cell_length_b                   37.074(9)
_cell_length_c                   8.102(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.579(3)
_cell_angle_gamma                90
_cell_volume                     2632.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5582
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.90

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   0.4953
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.982
_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      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            8102
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         24.958
_diffrn_reflns_theta_full        24.958
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_point_group_measured_fraction_full 0.821
_reflns_number_total             8102
_reflns_number_gt                7632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_max     0.653
_reflns_Friedel_fraction_full    0.653

_reflns_special_details          
;
 _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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+0.4927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8102
_refine_ls_number_parameters     281
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_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
Al1 Al 0.50694(10) 0.39116(2) 0.56609(12) 0.0360(2) Uani 1 1 d . . . . .
C1 C 0.4899(3) 0.36361(8) 0.2421(4) 0.0349(7) Uani 1 1 d . . . . .
C2 C 0.4734(4) 0.33041(7) 0.3433(4) 0.0359(7) Uani 1 1 d . . . . .
C3 C 0.4903(6) 0.35959(9) 0.0583(6) 0.0577(10) Uani 1 1 d . . . . .
H3A H 0.5818 0.3710 0.0520 0.086 Uiso 1 1 calc R U . . .
H3B H 0.3992 0.3712 -0.0267 0.086 Uiso 1 1 calc R U . . .
H3C H 0.4901 0.3339 0.0295 0.086 Uiso 1 1 calc R U . . .
C4 C 0.6005(5) 0.30357(10) 0.3505(6) 0.0585(10) Uani 1 1 d . . . . .
H4A H 0.5931 0.2821 0.4175 0.088 Uiso 1 1 calc R U . . .
H4B H 0.7002 0.3150 0.4090 0.088 Uiso 1 1 calc R U . . .
H4C H 0.5888 0.2966 0.2296 0.088 Uiso 1 1 calc R U . . .
C5 C 0.3186(5) 0.31266(11) 0.2309(6) 0.0598(10) Uani 1 1 d . . . . .
H5A H 0.2376 0.3309 0.2004 0.090 Uiso 1 1 calc R U . . .
H5B H 0.2957 0.2933 0.2997 0.090 Uiso 1 1 calc R U . . .
H5C H 0.3249 0.3026 0.1219 0.090 Uiso 1 1 calc R U . . .
C6 C 0.7021(5) 0.40706(12) 0.7444(6) 0.0733(13) Uani 1 1 d . . . . .
H6A H 0.7865 0.3965 0.7176 0.110 Uiso 1 1 calc R U . . .
H6B H 0.7086 0.3992 0.8624 0.110 Uiso 1 1 calc R U . . .
H6C H 0.7086 0.4334 0.7421 0.110 Uiso 1 1 calc R U . . .
C7 C 0.3402(6) 0.41921(10) 0.5919(8) 0.0706(13) Uani 1 1 d . . . . .
H7A H 0.3208 0.4107 0.6962 0.106 Uiso 1 1 calc R U . . .
H7B H 0.2478 0.4162 0.4857 0.106 Uiso 1 1 calc R U . . .
H7C H 0.3685 0.4448 0.6067 0.106 Uiso 1 1 calc R U . . .
C8 C 0.5132(4) 0.42717(8) 0.2255(5) 0.0409(7) Uani 1 1 d . . . . .
C9 C 0.6557(5) 0.44041(9) 0.2420(7) 0.0581(11) Uani 1 1 d . . . . .
C10 C 0.6592(7) 0.47156(11) 0.1466(9) 0.0805(16) Uani 1 1 d . . . . .
H10 H 0.7551 0.4812 0.1551 0.097 Uiso 1 1 calc R U . . .
C11 C 0.5317(8) 0.48822(12) 0.0438(9) 0.094(2) Uani 1 1 d . . . . .
H11 H 0.5381 0.5093 -0.0199 0.113 Uiso 1 1 calc R U . . .
C12 C 0.3899(7) 0.47500(12) 0.0291(8) 0.0845(16) Uani 1 1 d . . . . .
H12 H 0.2999 0.4871 -0.0439 0.101 Uiso 1 1 calc R U . . .
C13 C 0.3787(5) 0.44390(9) 0.1213(6) 0.0565(10) Uani 1 1 d . . . . .
C14 C 0.8033(5) 0.42241(12) 0.3559(8) 0.0768(15) Uani 1 1 d . . . . .
H14A H 0.8512 0.4117 0.2772 0.092 Uiso 1 1 calc R U . . .
H14B H 0.7794 0.4025 0.4227 0.092 Uiso 1 1 calc R U . . .
C15 C 0.9177(9) 0.4474(2) 0.4868(18) 0.149(4) Uani 1 1 d . . . . .
H15A H 0.8735 0.4573 0.5695 0.224 Uiso 1 1 calc R U . . .
H15B H 0.9428 0.4672 0.4222 0.224 Uiso 1 1 calc R U . . .
H15C H 1.0106 0.4339 0.5532 0.224 Uiso 1 1 calc R U . . .
C16 C 0.2226(5) 0.42857(14) 0.0981(9) 0.0855(16) Uani 1 1 d . . . . .
H16A H 0.1929 0.4116 -0.0034 0.103 Uiso 1 1 calc R U . . .
H16B H 0.2340 0.4142 0.2053 0.103 Uiso 1 1 calc R U . . .
C17 C 0.0987(10) 0.4532(2) 0.0694(19) 0.170(5) Uani 1 1 d . . . . .
H17A H 0.0706 0.4641 -0.0484 0.255 Uiso 1 1 calc R U . . .
H17B H 0.1297 0.4721 0.1601 0.255 Uiso 1 1 calc R U . . .
H17C H 0.0108 0.4401 0.0770 0.255 Uiso 1 1 calc R U . . .
C18 C 0.4627(3) 0.31558(7) 0.6362(4) 0.0299(6) Uani 1 1 d . . . . .
C19 C 0.3169(3) 0.30790(7) 0.6411(4) 0.0344(7) Uani 1 1 d . . . . .
C20 C 0.3023(4) 0.28079(8) 0.7517(5) 0.0421(8) Uani 1 1 d . . . . .
H20 H 0.2042 0.2754 0.7529 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4263(4) 0.26158(8) 0.8595(5) 0.0475(8) Uani 1 1 d . . . . .
H21 H 0.4136 0.2426 0.9314 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5682(4) 0.27017(8) 0.8620(5) 0.0458(8) Uani 1 1 d . . . . .
H22 H 0.6542 0.2572 0.9384 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5902(3) 0.29741(8) 0.7557(4) 0.0380(7) Uani 1 1 d . . . . .
C24 C 0.1747(4) 0.32849(9) 0.5300(5) 0.0469(8) Uani 1 1 d . . . . .
H24A H 0.2051 0.3495 0.4749 0.056 Uiso 1 1 calc R U . . .
H24B H 0.1101 0.3126 0.4332 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0814(6) 0.34176(14) 0.6356(9) 0.0848(16) Uani 1 1 d . . . . .
H25A H 0.1431 0.3583 0.7286 0.127 Uiso 1 1 calc R U . . .
H25B H 0.0503 0.3211 0.6902 0.127 Uiso 1 1 calc R U . . .
H25C H -0.0095 0.3544 0.5564 0.127 Uiso 1 1 calc R U . . .
C26 C 0.7531(4) 0.30656(11) 0.7766(6) 0.0570(10) Uani 1 1 d . . . . .
H26A H 0.7940 0.2867 0.7253 0.068 Uiso 1 1 calc R U . . .
H26B H 0.7519 0.3287 0.7075 0.068 Uiso 1 1 calc R U . . .
C27 C 0.8589(6) 0.3125(2) 0.9656(8) 0.113(2) Uani 1 1 d . . . . .
H27A H 0.8688 0.2900 1.0327 0.169 Uiso 1 1 calc R U . . .
H27B H 0.8174 0.3314 1.0195 0.169 Uiso 1 1 calc R U . . .
H27C H 0.9594 0.3199 0.9678 0.169 Uiso 1 1 calc R U . . .
N1 N 0.5043(3) 0.39444(6) 0.3206(4) 0.0330(6) Uani 1 1 d . . . . .
N2 N 0.4798(3) 0.34245(6) 0.5183(3) 0.0309(6) 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
Al1 N2 1.845(2) . ?
Al1 C7 1.959(4) . ?
Al1 C6 1.966(4) . ?
Al1 N1 1.984(3) . ?
C1 N1 1.291(4) . ?
C1 C3 1.497(5) . ?
C1 C2 1.518(4) . ?
C2 N2 1.467(4) . ?
C2 C4 1.541(5) . ?
C2 C5 1.554(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.385(5) . ?
C8 C9 1.389(5) . ?
C8 N1 1.456(4) . ?
C9 C10 1.397(6) . ?
C9 C14 1.513(7) . ?
C10 C11 1.336(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(6) . ?
C12 H12 0.9500 . ?
C13 C16 1.523(7) . ?
C14 C15 1.519(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.432(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.407(4) . ?
C18 C19 1.418(4) . ?
C18 N2 1.430(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.517(5) . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C26 1.520(5) . ?
C24 C25 1.517(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.505(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
N2 Al1 C7 119.15(15) . . ?
N2 Al1 C6 117.90(17) . . ?
C7 Al1 C6 109.5(2) . . ?
N2 Al1 N1 84.26(10) . . ?
C7 Al1 N1 111.08(19) . . ?
C6 Al1 N1 112.45(17) . . ?
N1 C1 C3 122.7(3) . . ?
N1 C1 C2 117.7(3) . . ?
C3 C1 C2 119.6(3) . . ?
N2 C2 C1 107.4(2) . . ?
N2 C2 C4 113.9(3) . . ?
C1 C2 C4 108.2(3) . . ?
N2 C2 C5 113.0(3) . . ?
C1 C2 C5 106.7(3) . . ?
C4 C2 C5 107.3(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Al1 C7 H7A 109.5 . . ?
Al1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 122.4(3) . . ?
C13 C8 N1 118.5(3) . . ?
C9 C8 N1 119.0(3) . . ?
C8 C9 C10 117.3(4) . . ?
C8 C9 C14 122.9(3) . . ?
C10 C9 C14 119.9(4) . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 117.6(4) . . ?
C8 C13 C16 122.3(3) . . ?
C12 C13 C16 120.1(4) . . ?
C9 C14 C15 114.4(4) . . ?
C9 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C9 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 118.4(5) . . ?
C17 C16 H16A 107.7 . . ?
C13 C16 H16A 107.7 . . ?
C17 C16 H16B 107.7 . . ?
C13 C16 H16B 107.7 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.4(3) . . ?
C23 C18 N2 121.1(2) . . ?
C19 C18 N2 120.5(3) . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 C24 118.2(3) . . ?
C18 C19 C24 122.4(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.8(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 119.3(3) . . ?
C22 C23 C26 117.8(3) . . ?
C18 C23 C26 122.8(3) . . ?
C25 C24 C19 113.4(4) . . ?
C25 C24 H24A 108.9 . . ?
C19 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C19 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C23 114.2(4) . . ?
C27 C26 H26A 108.7 . . ?
C23 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C23 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C8 119.6(3) . . ?
C1 N1 Al1 113.6(2) . . ?
C8 N1 Al1 126.84(19) . . ?
C18 N2 C2 117.4(2) . . ?
C18 N2 Al1 125.65(19) . . ?
C2 N2 Al1 116.99(17) . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1961898'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-12-30 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            'C57 H80 Cl4 N4 Zn2'
_chemical_formula_weight         1093.79

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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.65(3)
_cell_length_b                   25.08(5)
_cell_length_c                   24.33(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.47(7)
_cell_angle_gamma                90
_cell_volume                     8319(31)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.79

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.873
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   0.5570
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.867
_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      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            83768
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         25.177
_diffrn_reflns_theta_full        25.177
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14853
_reflns_number_gt                7649
_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.004 0.445 -0.026 3673 564 ' '
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14853
_refine_ls_number_parameters     612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2107
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_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 0.7931(3) 0.38741(19) 0.48342(19) 0.0523(12) Uani 1 1 d . . . . .
C2 C 0.6956(3) 0.36143(19) 0.4693(2) 0.0542(12) Uani 1 1 d . . . . .
C3 C 0.8442(4) 0.4176(2) 0.43959(19) 0.0680(14) Uani 1 1 d . . . . .
H3A H 0.9029 0.4349 0.4558 0.102 Uiso 1 1 calc R U . . .
H3B H 0.7998 0.4447 0.4236 0.102 Uiso 1 1 calc R U . . .
H3C H 0.8631 0.3928 0.4108 0.102 Uiso 1 1 calc R U . . .
C4 C 0.6556(4) 0.3641(2) 0.4114(2) 0.0704(15) Uani 1 1 d . . . . .
H4A H 0.5910 0.3470 0.4088 0.106 Uiso 1 1 calc R U . . .
H4B H 0.7001 0.3455 0.3873 0.106 Uiso 1 1 calc R U . . .
H4C H 0.6495 0.4014 0.4000 0.106 Uiso 1 1 calc R U . . .
C5 C 0.0795(4) 0.2338(3) 0.2565(2) 0.0826(17) Uani 1 1 d . . . . .
C6 C 0.0058(4) 0.2521(3) 0.2126(2) 0.0804(17) Uani 1 1 d . . . . .
C7 C 0.1587(5) 0.1965(3) 0.2404(3) 0.121(3) Uani 1 1 d . . . . .
H7A H 0.1994 0.1869 0.2731 0.181 Uiso 1 1 calc R U . . .
H7B H 0.1995 0.2139 0.2135 0.181 Uiso 1 1 calc R U . . .
H7C H 0.1291 0.1642 0.2242 0.181 Uiso 1 1 calc R U . . .
C8 C 0.0150(5) 0.2325(3) 0.1564(2) 0.112(3) Uani 1 1 d . . . . .
H8A H -0.0396 0.2461 0.1330 0.167 Uiso 1 1 calc R U . . .
H8B H 0.0136 0.1934 0.1565 0.167 Uiso 1 1 calc R U . . .
H8C H 0.0772 0.2448 0.1423 0.167 Uiso 1 1 calc R U . . .
C9 C 0.3041(3) 0.2156(2) 0.5007(2) 0.0683(15) Uani 1 1 d . . . . .
H9A H 0.2610 0.2273 0.5301 0.082 Uiso 1 1 calc R U . . .
H9B H 0.3199 0.1776 0.5071 0.082 Uiso 1 1 calc R U . . .
C10 C 0.9184(3) 0.40267(19) 0.55342(18) 0.0490(11) Uani 1 1 d . . . . .
C11 C 0.9202(3) 0.4518(2) 0.58054(19) 0.0574(13) Uani 1 1 d . . . . .
C12 C 1.0099(4) 0.4678(2) 0.6045(2) 0.0637(14) Uani 1 1 d . . . . .
H12 H 1.0147 0.5012 0.6227 0.076 Uiso 1 1 calc R U . . .
C13 C 1.0920(4) 0.4358(2) 0.6022(2) 0.0721(15) Uani 1 1 d . . . . .
H13 H 1.1520 0.4467 0.6201 0.087 Uiso 1 1 calc R U . . .
C14 C 1.0872(4) 0.3889(2) 0.5743(2) 0.0686(14) Uani 1 1 d . . . . .
H14 H 1.1450 0.3682 0.5714 0.082 Uiso 1 1 calc R U . . .
C15 C 0.9994(4) 0.3706(2) 0.5499(2) 0.0625(13) Uani 1 1 d . . . . .
C16 C 0.8322(4) 0.4873(2) 0.5842(2) 0.0654(14) Uani 1 1 d . . . . .
H16 H 0.7742 0.4671 0.5686 0.078 Uiso 1 1 calc R U . . .
C17 C 0.8459(4) 0.5369(2) 0.5477(3) 0.0912(19) Uani 1 1 d . . . . .
H17A H 0.9021 0.5576 0.5622 0.137 Uiso 1 1 calc R U . . .
H17B H 0.7866 0.5589 0.5477 0.137 Uiso 1 1 calc R U . . .
H17C H 0.8578 0.5256 0.5100 0.137 Uiso 1 1 calc R U . . .
C18 C 0.8108(4) 0.5025(2) 0.6429(2) 0.0853(18) Uani 1 1 d . . . . .
H18A H 0.8067 0.4702 0.6653 0.128 Uiso 1 1 calc R U . . .
H18B H 0.7483 0.5217 0.6432 0.128 Uiso 1 1 calc R U . . .
H18C H 0.8634 0.5254 0.6580 0.128 Uiso 1 1 calc R U . . .
C19 C 0.9997(4) 0.3180(2) 0.5189(2) 0.0715(15) Uani 1 1 d . . . . .
H19 H 0.9302 0.3101 0.5069 0.086 Uiso 1 1 calc R U . . .
C20 C 1.0357(5) 0.2720(2) 0.5536(2) 0.0897(19) Uani 1 1 d . . . . .
H20A H 1.1027 0.2792 0.5677 0.135 Uiso 1 1 calc R U . . .
H20B H 1.0350 0.2395 0.5313 0.135 Uiso 1 1 calc R U . . .
H20C H 0.9928 0.2673 0.5846 0.135 Uiso 1 1 calc R U . . .
C21 C 1.0580(4) 0.3227(2) 0.4671(2) 0.0752(15) Uani 1 1 d . . . . .
H21A H 1.1272 0.3292 0.4773 0.113 Uiso 1 1 calc R U . . .
H21B H 1.0323 0.3523 0.4446 0.113 Uiso 1 1 calc R U . . .
H21C H 1.0521 0.2894 0.4460 0.113 Uiso 1 1 calc R U . . .
C22 C 0.5646(3) 0.3075(2) 0.50241(18) 0.0574(13) Uani 1 1 d . . . . .
C23 C 0.4766(4) 0.3333(2) 0.51646(19) 0.0640(14) Uani 1 1 d . . . . .
C24 C 0.3937(3) 0.2995(2) 0.5160(2) 0.0625(14) Uani 1 1 d . . . . .
H24 H 0.3321 0.3146 0.5242 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3976(3) 0.2475(2) 0.50483(19) 0.0589(13) Uani 1 1 d . . . . .
C26 C 0.4850(3) 0.2251(2) 0.4905(2) 0.0610(13) Uani 1 1 d . . . . .
H26 H 0.4856 0.1883 0.4810 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5718(3) 0.2533(2) 0.48939(19) 0.0583(13) Uani 1 1 d . . . . .
C28 C 0.4701(4) 0.3920(3) 0.5253(2) 0.0837(12) Uani 1 1 d . . . . .
H28 H 0.5372 0.4045 0.5373 0.100 Uiso 1 1 calc R U . . .
C29 C 0.4407(4) 0.4222(2) 0.4727(2) 0.0837(12) Uani 1 1 d . . . . .
H29A H 0.4792 0.4091 0.4424 0.126 Uiso 1 1 calc R U . . .
H29B H 0.4533 0.4604 0.4781 0.126 Uiso 1 1 calc R U . . .
H29C H 0.3708 0.4166 0.4637 0.126 Uiso 1 1 calc R U . . .
C30 C 0.4017(4) 0.4075(3) 0.5704(3) 0.101(2) Uani 1 1 d . . . . .
H30A H 0.3350 0.3956 0.5603 0.151 Uiso 1 1 calc R U . . .
H30B H 0.4023 0.4463 0.5750 0.151 Uiso 1 1 calc R U . . .
H30C H 0.4239 0.3905 0.6051 0.151 Uiso 1 1 calc R U . . .
C31 C 0.6636(4) 0.2275(3) 0.4725(3) 0.0845(13) Uani 1 1 d . . . . .
H31 H 0.7181 0.2541 0.4751 0.101 Uiso 1 1 calc R U . . .
C32 C 0.6913(4) 0.1793(2) 0.5089(3) 0.0845(13) Uani 1 1 d . . . . .
H32A H 0.6975 0.1906 0.5474 0.127 Uiso 1 1 calc R U . . .
H32B H 0.7539 0.1645 0.4977 0.127 Uiso 1 1 calc R U . . .
H32C H 0.6401 0.1520 0.5047 0.127 Uiso 1 1 calc R U . . .
C33 C 0.6492(4) 0.2089(2) 0.4118(2) 0.0856(18) Uani 1 1 d . . . . .
H33A H 0.5927 0.1848 0.4083 0.128 Uiso 1 1 calc R U . . .
H33B H 0.7082 0.1901 0.4007 0.128 Uiso 1 1 calc R U . . .
H33C H 0.6376 0.2400 0.3880 0.128 Uiso 1 1 calc R U . . .
C34 C 0.1358(4) 0.2365(2) 0.3512(2) 0.0620(14) Uani 1 1 d . . . . .
C35 C 0.1050(3) 0.1993(2) 0.3881(2) 0.0584(13) Uani 1 1 d . . . . .
C36 C 0.1629(3) 0.1918(2) 0.4351(2) 0.0627(13) Uani 1 1 d . . . . .
H36 H 0.1440 0.1660 0.4612 0.075 Uiso 1 1 calc R U . . .
C37 C 0.2486(3) 0.2211(2) 0.4456(2) 0.0590(13) Uani 1 1 d . . . . .
C38 C 0.2782(3) 0.2549(2) 0.4068(2) 0.0617(13) Uani 1 1 d . . . . .
H38 H 0.3389 0.2729 0.4130 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2248(4) 0.2648(2) 0.3581(2) 0.0613(13) Uani 1 1 d . . . . .
C40 C 0.0142(4) 0.1659(2) 0.3772(3) 0.0800(17) Uani 1 1 d . . . . .
H40 H -0.0286 0.1855 0.3496 0.096 Uiso 1 1 calc R U . . .
C41 C 0.0412(6) 0.1134(3) 0.3517(3) 0.129(3) Uani 1 1 d . . . . .
H41A H 0.0828 0.1199 0.3205 0.194 Uiso 1 1 calc R U . . .
H41B H -0.0186 0.0948 0.3388 0.194 Uiso 1 1 calc R U . . .
H41C H 0.0769 0.0914 0.3791 0.194 Uiso 1 1 calc R U . . .
C42 C -0.0456(4) 0.1572(3) 0.4281(3) 0.099(2) Uani 1 1 d . . . . .
H42A H -0.0082 0.1349 0.4546 0.148 Uiso 1 1 calc R U . . .
H42B H -0.1074 0.1393 0.4173 0.148 Uiso 1 1 calc R U . . .
H42C H -0.0596 0.1917 0.4449 0.148 Uiso 1 1 calc R U . . .
C43 C 0.2611(4) 0.3048(2) 0.3176(2) 0.0762(16) Uani 1 1 d . . . . .
H43 H 0.2103 0.3084 0.2870 0.091 Uiso 1 1 calc R U . . .
C44 C 0.2755(4) 0.3580(2) 0.3438(2) 0.0822(17) Uani 1 1 d . . . . .
H44A H 0.2175 0.3672 0.3643 0.123 Uiso 1 1 calc R U . . .
H44B H 0.2850 0.3849 0.3153 0.123 Uiso 1 1 calc R U . . .
H44C H 0.3334 0.3570 0.3691 0.123 Uiso 1 1 calc R U . . .
C45 C 0.3578(5) 0.2858(3) 0.2927(3) 0.113(3) Uani 1 1 d . . . . .
H45A H 0.4087 0.2820 0.3221 0.170 Uiso 1 1 calc R U . . .
H45B H 0.3788 0.3121 0.2658 0.170 Uiso 1 1 calc R U . . .
H45C H 0.3469 0.2513 0.2744 0.170 Uiso 1 1 calc R U . . .
C46 C -0.1415(4) 0.3014(3) 0.1929(2) 0.0755(17) Uani 1 1 d . . . . .
C47 C -0.1275(4) 0.3465(3) 0.1622(2) 0.0794(17) Uani 1 1 d . . . . .
C48 C -0.2090(6) 0.3628(3) 0.1305(3) 0.100(2) Uani 1 1 d . . . . .
H48 H -0.2046 0.3946 0.1095 0.120 Uiso 1 1 calc R U . . .
C49 C -0.2955(6) 0.3350(4) 0.1280(3) 0.114(3) Uani 1 1 d . . . . .
H49 H -0.3479 0.3461 0.1037 0.137 Uiso 1 1 calc R U . . .
C50 C -0.3058(5) 0.2918(4) 0.1603(3) 0.103(2) Uani 1 1 d . . . . .
H50 H -0.3671 0.2739 0.1601 0.124 Uiso 1 1 calc R U . . .
C51 C -0.2278(5) 0.2730(3) 0.1941(2) 0.0835(18) Uani 1 1 d . . . . .
C52 C -0.0359(5) 0.3787(3) 0.1621(3) 0.098(2) Uani 1 1 d . . . . .
H52 H 0.0105 0.3632 0.1908 0.117 Uiso 1 1 calc R U . . .
C53 C 0.0133(6) 0.3750(4) 0.1078(3) 0.135(3) Uani 1 1 d . . . . .
H53A H 0.0341 0.3381 0.1017 0.202 Uiso 1 1 calc R U . . .
H53B H 0.0708 0.3985 0.1085 0.202 Uiso 1 1 calc R U . . .
H53C H -0.0329 0.3860 0.0780 0.202 Uiso 1 1 calc R U . . .
C54 C -0.0518(6) 0.4362(3) 0.1771(3) 0.119(2) Uani 1 1 d . . . . .
H54A H -0.0966 0.4528 0.1496 0.178 Uiso 1 1 calc R U . . .
H54B H 0.0112 0.4550 0.1782 0.178 Uiso 1 1 calc R U . . .
H54C H -0.0802 0.4381 0.2134 0.178 Uiso 1 1 calc R U . . .
C55 C -0.2413(5) 0.2244(3) 0.2286(3) 0.104(2) Uani 1 1 d . . . . .
H55 H -0.1867 0.2242 0.2574 0.125 Uiso 1 1 calc R U . . .
C56 C -0.3391(6) 0.2223(4) 0.2594(3) 0.145(3) Uani 1 1 d . . . . .
H56A H -0.3481 0.2560 0.2790 0.218 Uiso 1 1 calc R U . . .
H56B H -0.3367 0.1928 0.2857 0.218 Uiso 1 1 calc R U . . .
H56C H -0.3941 0.2170 0.2327 0.218 Uiso 1 1 calc R U . . .
C57 C -0.2297(8) 0.1748(4) 0.1944(4) 0.171(4) Uani 1 1 d . . . . .
H57A H -0.2766 0.1757 0.1628 0.257 Uiso 1 1 calc R U . . .
H57B H -0.2422 0.1432 0.2169 0.257 Uiso 1 1 calc R U . . .
H57C H -0.1628 0.1731 0.1814 0.257 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78898(13) 0.26836(6) 0.61627(7) 0.0930(5) Uani 1 1 d . . . . .
Cl2 Cl 0.64896(10) 0.39720(6) 0.63645(6) 0.0793(4) Uani 1 1 d . . . . .
Cl3 Cl 0.00480(11) 0.38818(6) 0.31662(6) 0.0796(4) Uani 1 1 d . . . . .
Cl4 Cl -0.15305(10) 0.28008(7) 0.36850(6) 0.0868(5) Uani 1 1 d . . . . .
N1 N 0.8243(2) 0.38300(15) 0.53256(16) 0.0516(10) Uani 1 1 d . . . . .
N2 N 0.6557(3) 0.33800(17) 0.50797(16) 0.0610(11) Uani 1 1 d . . . . .
N3 N 0.0693(3) 0.25079(17) 0.30563(17) 0.0632(11) Uani 1 1 d . . . . .
N4 N -0.0611(3) 0.2825(2) 0.22919(18) 0.0759(13) Uani 1 1 d . . . . .
Zn1 Zn 0.73123(4) 0.34380(3) 0.58389(2) 0.0661(2) Uani 1 1 d . . . . .
Zn2 Zn -0.04212(4) 0.30555(3) 0.31174(2) 0.0672(2) 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 N1 1.256(6) . ?
C1 C3 1.503(6) . ?
C1 C2 1.508(7) . ?
C2 N2 1.254(6) . ?
C2 C4 1.491(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N3 1.283(6) . ?
C5 C7 1.494(8) . ?
C5 C6 1.507(8) . ?
C6 N4 1.269(7) . ?
C6 C8 1.462(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C25 1.506(7) . ?
C9 C37 1.518(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.372(7) . ?
C10 C11 1.398(7) . ?
C10 N1 1.448(6) . ?
C11 C12 1.392(7) . ?
C11 C16 1.499(7) . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C14 H14 0.9500 . ?
C15 C19 1.520(7) . ?
C16 C18 1.520(7) . ?
C16 C17 1.544(8) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.500(7) . ?
C19 C21 1.525(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.401(7) . ?
C22 C23 1.419(7) . ?
C22 N2 1.461(6) . ?
C23 C24 1.414(7) . ?
C23 C28 1.490(8) . ?
C24 C25 1.333(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(7) . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C27 C31 1.485(7) . ?
C28 C30 1.521(8) . ?
C28 C29 1.528(8) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.535(9) . ?
C31 C33 1.552(8) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.375(7) . ?
C34 C39 1.409(7) . ?
C34 N3 1.447(6) . ?
C35 C36 1.374(7) . ?
C35 C40 1.509(7) . ?
C36 C37 1.396(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.343(7) . ?
C38 C39 1.386(7) . ?
C38 H38 0.9500 . ?
C39 C43 1.505(7) . ?
C40 C41 1.508(8) . ?
C40 C42 1.527(8) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.489(8) . ?
C43 C45 1.550(8) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.373(8) . ?
C46 C51 1.378(8) . ?
C46 N4 1.458(7) . ?
C47 C48 1.387(9) . ?
C47 C52 1.488(9) . ?
C48 C49 1.370(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.349(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.399(9) . ?
C50 H50 0.9500 . ?
C51 C55 1.497(9) . ?
C52 C54 1.505(9) . ?
C52 C53 1.510(9) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.509(10) . ?
C55 C56 1.559(10) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Cl1 Zn1 2.183(4) . ?
Cl2 Zn1 2.194(3) . ?
Cl3 Zn2 2.171(5) . ?
Cl4 Zn2 2.188(4) . ?
N1 Zn1 2.068(4) . ?
N2 Zn1 2.081(5) . ?
N3 Zn2 2.059(5) . ?
N4 Zn2 2.095(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
N1 C1 C3 124.8(4) . . ?
N1 C1 C2 116.0(4) . . ?
C3 C1 C2 119.2(4) . . ?
N2 C2 C4 125.2(5) . . ?
N2 C2 C1 116.0(4) . . ?
C4 C2 C1 118.7(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C7 124.1(5) . . ?
N3 C5 C6 117.6(5) . . ?
C7 C5 C6 118.3(5) . . ?
N4 C6 C8 126.3(5) . . ?
N4 C6 C5 115.1(5) . . ?
C8 C6 C5 118.6(5) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C9 C37 113.6(4) . . ?
C25 C9 H9A 108.9 . . ?
C37 C9 H9A 108.9 . . ?
C25 C9 H9B 108.9 . . ?
C37 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C15 C10 C11 123.3(4) . . ?
C15 C10 N1 118.9(4) . . ?
C11 C10 N1 117.6(4) . . ?
C12 C11 C10 116.6(5) . . ?
C12 C11 C16 119.8(5) . . ?
C10 C11 C16 123.6(4) . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.4(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 117.5(5) . . ?
C10 C15 C19 123.9(5) . . ?
C14 C15 C19 118.5(5) . . ?
C11 C16 C18 113.0(5) . . ?
C11 C16 C17 109.1(4) . . ?
C18 C16 C17 111.7(5) . . ?
C11 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C15 113.3(5) . . ?
C20 C19 C21 110.8(5) . . ?
C15 C19 C21 110.8(5) . . ?
C20 C19 H19 107.2 . . ?
C15 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 124.5(5) . . ?
C27 C22 N2 117.5(4) . . ?
C23 C22 N2 117.7(5) . . ?
C24 C23 C22 114.2(5) . . ?
C24 C23 C28 122.7(5) . . ?
C22 C23 C28 122.8(5) . . ?
C25 C24 C23 123.2(5) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 C9 119.4(5) . . ?
C26 C25 C9 120.4(5) . . ?
C25 C26 C27 123.3(5) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C22 115.1(5) . . ?
C26 C27 C31 121.2(5) . . ?
C22 C27 C31 123.7(5) . . ?
C23 C28 C30 113.5(5) . . ?
C23 C28 C29 112.6(5) . . ?
C30 C28 C29 109.3(5) . . ?
C23 C28 H28 107.0 . . ?
C30 C28 H28 107.0 . . ?
C29 C28 H28 107.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C32 111.9(5) . . ?
C27 C31 C33 108.7(5) . . ?
C32 C31 C33 109.3(5) . . ?
C27 C31 H31 109.0 . . ?
C32 C31 H31 109.0 . . ?
C33 C31 H31 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 123.4(5) . . ?
C35 C34 N3 118.0(5) . . ?
C39 C34 N3 118.4(5) . . ?
C36 C35 C34 117.1(5) . . ?
C36 C35 C40 120.6(5) . . ?
C34 C35 C40 122.3(5) . . ?
C35 C36 C37 121.8(5) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 118.6(5) . . ?
C38 C37 C9 121.6(5) . . ?
C36 C37 C9 119.7(5) . . ?
C37 C38 C39 123.4(5) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C38 C39 C34 115.5(5) . . ?
C38 C39 C43 120.2(5) . . ?
C34 C39 C43 124.3(5) . . ?
C35 C40 C41 110.1(5) . . ?
C35 C40 C42 113.6(5) . . ?
C41 C40 C42 110.9(6) . . ?
C35 C40 H40 107.3 . . ?
C41 C40 H40 107.3 . . ?
C42 C40 H40 107.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C39 111.0(5) . . ?
C44 C43 C45 110.1(5) . . ?
C39 C43 C45 111.2(5) . . ?
C44 C43 H43 108.1 . . ?
C39 C43 H43 108.1 . . ?
C45 C43 H43 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 125.2(6) . . ?
C47 C46 N4 118.7(6) . . ?
C51 C46 N4 116.1(6) . . ?
C46 C47 C48 114.7(7) . . ?
C46 C47 C52 125.7(6) . . ?
C48 C47 C52 119.5(7) . . ?
C49 C48 C47 122.9(8) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C50 C49 C48 119.7(7) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 121.1(8) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C46 C51 C50 116.3(7) . . ?
C46 C51 C55 124.0(6) . . ?
C50 C51 C55 119.7(7) . . ?
C47 C52 C54 112.9(6) . . ?
C47 C52 C53 111.9(6) . . ?
C54 C52 C53 110.2(6) . . ?
C47 C52 H52 107.2 . . ?
C54 C52 H52 107.2 . . ?
C53 C52 H52 107.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C57 110.1(7) . . ?
C51 C55 C56 115.2(7) . . ?
C57 C55 C56 110.4(7) . . ?
C51 C55 H55 106.9 . . ?
C57 C55 H55 106.9 . . ?
C56 C55 H55 106.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C1 N1 C10 124.2(4) . . ?
C1 N1 Zn1 115.2(3) . . ?
C10 N1 Zn1 120.6(3) . . ?
C2 N2 C22 124.9(4) . . ?
C2 N2 Zn1 114.8(4) . . ?
C22 N2 Zn1 120.4(3) . . ?
C5 N3 C34 122.8(5) . . ?
C5 N3 Zn2 113.5(4) . . ?
C34 N3 Zn2 123.4(3) . . ?
C6 N4 C46 122.4(5) . . ?
C6 N4 Zn2 114.2(4) . . ?
C46 N4 Zn2 123.4(3) . . ?
N1 Zn1 N2 77.9(2) . . ?
N1 Zn1 Cl1 114.10(16) . . ?
N2 Zn1 Cl1 114.64(15) . . ?
N1 Zn1 Cl2 113.87(18) . . ?
N2 Zn1 Cl2 108.29(17) . . ?
Cl1 Zn1 Cl2 120.30(14) . . ?
N3 Zn2 N4 78.93(18) . . ?
N3 Zn2 Cl3 115.07(18) . . ?
N4 Zn2 Cl3 109.89(15) . . ?
N3 Zn2 Cl4 112.58(18) . . ?
N4 Zn2 Cl4 117.63(18) . . ?
Cl3 Zn2 Cl4 117.04(8) . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068

