# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_l
_database_code_depnum_ccdc_archive 'CCDC 1990481'
loop_
_audit_author_name
_audit_author_address
'wang wangzheng'
;Sun Yatsen university
China
;
_audit_update_record             
;
2020-03-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2020-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C3 H7 N O), C37 H24 N10'
_chemical_formula_sum            'C43 H38 N12 O2'
_chemical_formula_weight         754.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.1225(2)
_cell_length_b                   31.4203(5)
_cell_length_c                   7.93350(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.9100(10)
_cell_angle_gamma                90
_cell_volume                     3764.77(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.5840
_cell_measurement_theta_min      4.0550
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            15204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.006
_diffrn_reflns_theta_max         66.005
_diffrn_reflns_theta_min         4.060
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -34.00   1.00    4.00    --  -40.08 109.00  -2.00   53
  2  ω    -22.00   4.00   1.00    4.00    --  -40.08 109.00  -2.00   26
  3  ω     28.00  55.00   1.00    4.00    --   40.08-109.00 -98.00   27
  4  ω    101.00 174.00   1.00    8.00    --  105.48 109.00  -2.00   73
  5  ω    -65.00 -26.00   1.00    4.00    --  -40.08  38.00-120.00   39
  6  ω     -3.00  29.00   1.00    4.00    --  -40.08  38.00-120.00   32
  7  ω   -114.00 -16.00   1.00    4.00    --  -40.08 -38.00  60.00   98
  8  ω     81.00 165.00   1.00    8.00    --  105.48  45.00  60.00   84
  9  ω     76.00 177.00   1.00    8.00    --  105.48  61.00 150.00  101
 10  ω     24.00 108.00   1.00    8.00    --  105.48 -94.00 -60.00   84
 11  ω    132.00 167.00   1.00    8.00    --  105.48 125.00 150.00   35
 12  ω     56.00 115.00   1.00    8.00    --  105.48 -61.00  30.00   59
 13  ω     68.00  93.00   1.00    8.00    --  105.48-109.00 -98.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0789094000
_diffrn_orient_matrix_UB_12      0.0306583000
_diffrn_orient_matrix_UB_13      0.0128826000
_diffrn_orient_matrix_UB_21      -0.0644932000
_diffrn_orient_matrix_UB_22      -0.0366416000
_diffrn_orient_matrix_UB_23      -0.0459099000
_diffrn_orient_matrix_UB_31      -0.0049792000
_diffrn_orient_matrix_UB_32      -0.0110364000
_diffrn_orient_matrix_UB_33      0.1884270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5497
_reflns_number_total             6557
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+1.2348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C41(H41), N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9A), C11(H11),
  C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24),
 C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
  C36(H36)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.27758(10) 0.38469(5) 0.1449(2) 0.0533(4) Uani 1 1 d . . . . .
N11 N 0.23834(11) 0.45079(5) 0.0490(2) 0.0420(4) Uani 1 1 d . . . . .
C38 C 0.29358(14) 0.42276(7) 0.1175(3) 0.0454(5) Uani 1 1 d . . . . .
H38 H 0.3503 0.4323 0.1485 0.055 Uiso 1 1 calc R . . . .
C39 C 0.14830(16) 0.44050(9) -0.0075(3) 0.0613(6) Uani 1 1 d . . . . .
H39A H 0.1394 0.4103 0.0004 0.092 Uiso 1 1 calc GR . . . .
H39B H 0.1381 0.4494 -0.1226 0.092 Uiso 1 1 calc GR . . . .
H39C H 0.1078 0.4550 0.0622 0.092 Uiso 1 1 calc GR . . . .
C40 C 0.26512(16) 0.49501(7) 0.0293(3) 0.0539(6) Uani 1 1 d . . . . .
H40A H 0.2331 0.5127 0.1039 0.081 Uiso 1 1 calc GR . . . .
H40B H 0.2524 0.5038 -0.0853 0.081 Uiso 1 1 calc GR . . . .
H40C H 0.3275 0.4976 0.0562 0.081 Uiso 1 1 calc GR . . . .
O2 O 0.86105(10) 0.36044(6) 0.36865(19) 0.0585(4) Uani 1 1 d . . . . .
N12 N 0.94456(11) 0.32998(6) 0.5786(2) 0.0410(4) Uani 1 1 d . . . . .
C41 C 0.92053(14) 0.36207(8) 0.4815(3) 0.0454(5) Uani 1 1 d . . . . .
H41 H 0.9501 0.3878 0.4985 0.054 Uiso 1 1 calc R . . . .
C42 C 1.01498(17) 0.33388(9) 0.7084(3) 0.0624(7) Uani 1 1 d . . . . .
H42A H 1.0638 0.3162 0.6805 0.094 Uiso 1 1 calc GR . . . .
H42B H 0.9936 0.3251 0.8149 0.094 Uiso 1 1 calc GR . . . .
H42C H 1.0341 0.3630 0.7159 0.094 Uiso 1 1 calc GR . . . .
C43 C 0.90052(17) 0.28933(8) 0.5599(3) 0.0575(6) Uani 1 1 d . . . . .
H43A H 0.8678 0.2837 0.6581 0.086 Uiso 1 1 calc GR . . . .
H43B H 0.9438 0.2674 0.5474 0.086 Uiso 1 1 calc GR . . . .
H43C H 0.8606 0.2899 0.4619 0.086 Uiso 1 1 calc GR . . . .
N1 N 0.13845(10) 0.16632(5) -0.2844(2) 0.0378(4) Uani 1 1 d . . . . .
H1 H 0.1807 0.1480 -0.2881 0.045 Uiso 1 1 calc R . . . .
N2 N 0.05702(11) 0.16202(6) -0.3597(2) 0.0450(4) Uani 1 1 d . . . . .
N3 N 0.01425(11) 0.19605(6) -0.3222(2) 0.0481(4) Uani 1 1 d . . . . .
N4 N 0.06602(11) 0.22286(6) -0.2238(2) 0.0440(4) Uani 1 1 d . . . . .
N5 N 0.51846(9) 0.23616(4) 0.19144(17) 0.0283(3) Uani 1 1 d . . . . .
N6 N 0.86911(11) 0.08307(5) 0.3090(2) 0.0432(4) Uani 1 1 d . . . . .
N7 N 0.92629(12) 0.05695(6) 0.3987(3) 0.0501(5) Uani 1 1 d . . . . .
N8 N 0.93311(11) 0.06828(6) 0.5558(3) 0.0487(4) Uani 1 1 d . . . . .
N9 N 0.88047(10) 0.10266(5) 0.5698(2) 0.0391(4) Uani 1 1 d . . . . .
H9 H 0.8773(16) 0.1146(8) 0.682(3) 0.055(7) Uiso 1 1 d . . . . .
N10 N 0.63948(11) 0.49725(5) 0.36675(19) 0.0356(4) Uani 1 1 d . . . . .
C1 C 0.14301(12) 0.20357(6) -0.2031(2) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.22218(12) 0.21979(6) -0.1090(2) 0.0321(4) Uani 1 1 d . . . . .
C3 C 0.23095(12) 0.26320(6) -0.0752(2) 0.0357(4) Uani 1 1 d . . . . .
H3 H 0.1854 0.2818 -0.1079 0.043 Uiso 1 1 calc R . . . .
C4 C 0.30722(12) 0.27867(6) 0.0066(2) 0.0342(4) Uani 1 1 d . . . . .
H4 H 0.3129 0.3077 0.0266 0.041 Uiso 1 1 calc R . . . .
C5 C 0.37578(11) 0.25135(5) 0.0595(2) 0.0282(4) Uani 1 1 d . . . . .
C6 C 0.36582(12) 0.20793(6) 0.0264(2) 0.0325(4) Uani 1 1 d . . . . .
H6 H 0.4106 0.1892 0.0615 0.039 Uiso 1 1 calc R . . . .
C7 C 0.29050(12) 0.19246(6) -0.0576(2) 0.0357(4) Uani 1 1 d . . . . .
H7 H 0.2854 0.1635 -0.0801 0.043 Uiso 1 1 calc R . . . .
C8 C 0.45915(11) 0.26654(5) 0.1476(2) 0.0278(4) Uani 1 1 d . . . . .
C9 C 0.47483(12) 0.30947(6) 0.1816(2) 0.0297(4) Uani 1 1 d . . . . .
H9A H 0.4319 0.3297 0.1520 0.036 Uiso 1 1 calc R . . . .
C10 C 0.55483(11) 0.32184(5) 0.2599(2) 0.0291(4) Uani 1 1 d . . . . .
C11 C 0.61641(12) 0.29024(5) 0.3035(2) 0.0293(4) Uani 1 1 d . . . . .
H11 H 0.6710 0.2974 0.3551 0.035 Uiso 1 1 calc R . . . .
C12 C 0.59585(11) 0.24787(5) 0.2692(2) 0.0279(4) Uani 1 1 d . . . . .
C13 C 0.65941(11) 0.21273(5) 0.3109(2) 0.0275(4) Uani 1 1 d . . . . .
C14 C 0.72672(12) 0.21702(6) 0.4369(2) 0.0306(4) Uani 1 1 d . . . . .
H14 H 0.7316 0.2423 0.4979 0.037 Uiso 1 1 calc R . . . .
C15 C 0.78629(12) 0.18443(6) 0.4729(2) 0.0313(4) Uani 1 1 d . . . . .
H15 H 0.8305 0.1879 0.5578 0.038 Uiso 1 1 calc R . . . .
C16 C 0.78020(11) 0.14647(5) 0.3823(2) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.71325(12) 0.14190(6) 0.2560(2) 0.0327(4) Uani 1 1 d . . . . .
H17 H 0.7089 0.1168 0.1940 0.039 Uiso 1 1 calc R . . . .
C18 C 0.65349(12) 0.17429(6) 0.2223(2) 0.0315(4) Uani 1 1 d . . . . .
H18 H 0.6085 0.1705 0.1394 0.038 Uiso 1 1 calc R . . . .
C19 C 0.84233(12) 0.11137(6) 0.4187(2) 0.0327(4) Uani 1 1 d . . . . .
C20 C 0.57539(12) 0.36734(5) 0.2925(2) 0.0297(4) Uani 1 1 d . . . . .
C21 C 0.66096(12) 0.38248(6) 0.2725(2) 0.0320(4) Uani 1 1 d . . . . .
H21 H 0.7048 0.3636 0.2425 0.038 Uiso 1 1 calc R . . . .
C22 C 0.68182(12) 0.42494(6) 0.2965(2) 0.0334(4) Uani 1 1 d . . . . .
H22 H 0.7390 0.4345 0.2802 0.040 Uiso 1 1 calc R . . . .
C23 C 0.61766(12) 0.45331(5) 0.3449(2) 0.0318(4) Uani 1 1 d . . . . .
C24 C 0.53255(13) 0.43866(6) 0.3705(2) 0.0338(4) Uani 1 1 d . . . . .
H24 H 0.4898 0.4573 0.4070 0.041 Uiso 1 1 calc R . . . .
C25 C 0.51140(12) 0.39625(6) 0.3417(2) 0.0324(4) Uani 1 1 d . . . . .
H25 H 0.4538 0.3869 0.3552 0.039 Uiso 1 1 calc R . . . .
C26 C 0.59387(13) 0.53118(6) 0.2883(2) 0.0358(4) Uani 1 1 d . . . . .
C27 C 0.51366(14) 0.53120(6) 0.1937(2) 0.0419(5) Uani 1 1 d . . . . .
H27 H 0.4818 0.5062 0.1740 0.050 Uiso 1 1 calc R . . . .
C28 C 0.48321(16) 0.56986(7) 0.1300(3) 0.0496(5) Uani 1 1 d . . . . .
H28 H 0.4295 0.5708 0.0676 0.060 Uiso 1 1 calc R . . . .
C29 C 0.53116(17) 0.60747(7) 0.1573(3) 0.0506(6) Uani 1 1 d . . . . .
H29 H 0.5084 0.6331 0.1153 0.061 Uiso 1 1 calc R . . . .
C30 C 0.61163(16) 0.60698(6) 0.2458(3) 0.0463(5) Uani 1 1 d . . . . .
H30 H 0.6441 0.6319 0.2609 0.056 Uiso 1 1 calc R . . . .
C31 C 0.64427(14) 0.56854(6) 0.3129(2) 0.0389(4) Uani 1 1 d . . . . .
C32 C 0.72483(14) 0.55690(6) 0.4069(2) 0.0405(5) Uani 1 1 d . . . . .
C33 C 0.79980(16) 0.57961(7) 0.4666(3) 0.0483(5) Uani 1 1 d . . . . .
H33 H 0.8040 0.6087 0.4471 0.058 Uiso 1 1 calc R . . . .
C34 C 0.86693(16) 0.55844(8) 0.5544(3) 0.0540(6) Uani 1 1 d . . . . .
H34 H 0.9170 0.5733 0.5938 0.065 Uiso 1 1 calc R . . . .
C35 C 0.86067(16) 0.51472(8) 0.5852(3) 0.0520(5) Uani 1 1 d . . . . .
H35 H 0.9066 0.5010 0.6458 0.062 Uiso 1 1 calc R . . . .
C36 C 0.78782(14) 0.49141(7) 0.5277(2) 0.0442(5) Uani 1 1 d . . . . .
H36 H 0.7841 0.4623 0.5484 0.053 Uiso 1 1 calc R . . . .
C37 C 0.72028(14) 0.51279(6) 0.4382(2) 0.0375(4) 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
O1 C38 1.242(3) . ?
N11 C38 1.312(3) . ?
N11 C39 1.448(3) . ?
N11 C40 1.458(3) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O2 C41 1.238(3) . ?
N12 C41 1.309(3) . ?
N12 C42 1.448(3) . ?
N12 C43 1.444(3) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N1 H1 0.8600 . ?
N1 N2 1.348(2) . ?
N1 C1 1.336(2) . ?
N2 N3 1.292(3) . ?
N3 N4 1.367(2) . ?
N4 C1 1.315(2) . ?
N5 C8 1.343(2) . ?
N5 C12 1.346(2) . ?
N6 N7 1.366(2) . ?
N6 C19 1.322(2) . ?
N7 N8 1.295(3) . ?
N8 N9 1.350(2) . ?
N9 H9 0.97(2) . ?
N9 C19 1.332(2) . ?
N10 C23 1.428(2) . ?
N10 C26 1.398(2) . ?
N10 C37 1.408(2) . ?
C1 C2 1.470(2) . ?
C2 C3 1.395(3) . ?
C2 C7 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(2) . ?
C5 C6 1.396(2) . ?
C5 C8 1.489(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(2) . ?
C9 H9A 0.9300 . ?
C9 C10 1.387(2) . ?
C10 C11 1.393(2) . ?
C10 C20 1.483(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(2) . ?
C12 C13 1.490(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.398(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(2) . ?
C16 C17 1.396(2) . ?
C16 C19 1.468(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(3) . ?
C18 H18 0.9300 . ?
C20 C21 1.395(3) . ?
C20 C25 1.397(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 C24 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(3) . ?
C26 C31 1.408(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(3) . ?
C31 C32 1.443(3) . ?
C32 C33 1.402(3) . ?
C32 C37 1.410(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.399(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(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
C38 N11 C39 123.17(19) . . ?
C38 N11 C40 120.63(19) . . ?
C39 N11 C40 116.18(19) . . ?
O1 C38 N11 126.4(2) . . ?
O1 C38 H38 116.8 . . ?
N11 C38 H38 116.8 . . ?
N11 C39 H39A 109.5 . . ?
N11 C39 H39B 109.5 . . ?
N11 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C40 H40A 109.5 . . ?
N11 C40 H40B 109.5 . . ?
N11 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N12 C42 121.68(19) . . ?
C41 N12 C43 120.52(19) . . ?
C43 N12 C42 117.81(19) . . ?
O2 C41 N12 124.3(2) . . ?
O2 C41 H41 117.8 . . ?
N12 C41 H41 117.8 . . ?
N12 C42 H42A 109.5 . . ?
N12 C42 H42B 109.5 . . ?
N12 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N12 C43 H43A 109.5 . . ?
N12 C43 H43B 109.5 . . ?
N12 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 N1 H1 125.5 . . ?
C1 N1 H1 125.5 . . ?
C1 N1 N2 108.98(16) . . ?
N3 N2 N1 105.79(16) . . ?
N2 N3 N4 111.23(16) . . ?
C1 N4 N3 105.37(17) . . ?
C8 N5 C12 118.55(15) . . ?
C19 N6 N7 105.58(17) . . ?
N8 N7 N6 110.69(16) . . ?
N7 N8 N9 106.31(16) . . ?
N8 N9 H9 116.2(14) . . ?
C19 N9 N8 108.70(17) . . ?
C19 N9 H9 135.1(14) . . ?
C26 N10 C23 125.26(16) . . ?
C26 N10 C37 108.26(15) . . ?
C37 N10 C23 125.06(16) . . ?
N1 C1 C2 124.73(17) . . ?
N4 C1 N1 108.63(16) . . ?
N4 C1 C2 126.63(17) . . ?
C3 C2 C1 120.24(17) . . ?
C7 C2 C1 120.62(17) . . ?
C7 C2 C3 119.10(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.19(17) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.97(17) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.28(16) . . ?
C4 C5 C8 122.89(16) . . ?
C6 C5 C8 118.83(15) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.94(17) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.52(17) . . ?
C6 C7 H7 119.7 . . ?
N5 C8 C5 115.61(15) . . ?
N5 C8 C9 122.19(16) . . ?
C9 C8 C5 122.20(16) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 C8 119.59(16) . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 117.93(16) . . ?
C9 C10 C20 121.23(16) . . ?
C11 C10 C20 120.82(16) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.60(16) . . ?
C12 C11 H11 120.2 . . ?
N5 C12 C11 122.12(16) . . ?
N5 C12 C13 115.79(15) . . ?
C11 C12 C13 122.06(15) . . ?
C14 C13 C12 121.70(15) . . ?
C14 C13 C18 117.97(16) . . ?
C18 C13 C12 120.33(15) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.29(16) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.10(16) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.03(16) . . ?
C15 C16 C19 121.11(16) . . ?
C17 C16 C19 119.86(16) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.52(16) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.08(16) . . ?
C17 C18 H18 119.5 . . ?
N6 C19 N9 108.71(17) . . ?
N6 C19 C16 126.18(17) . . ?
N9 C19 C16 125.10(16) . . ?
C21 C20 C10 119.76(16) . . ?
C21 C20 C25 118.00(16) . . ?
C25 C20 C10 122.24(16) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.34(17) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.06(17) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 N10 119.65(17) . . ?
C22 C23 C24 119.56(16) . . ?
C24 C23 N10 120.79(17) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.07(17) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.90(17) . . ?
C24 C25 H25 119.5 . . ?
N10 C26 C31 108.81(17) . . ?
C27 C26 N10 129.52(17) . . ?
C27 C26 C31 121.63(18) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.5(2) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.60(19) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C32 107.29(17) . . ?
C30 C31 C26 119.3(2) . . ?
C30 C31 C32 133.44(19) . . ?
C33 C32 C31 133.87(19) . . ?
C33 C32 C37 119.1(2) . . ?
C37 C32 C31 107.02(17) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.5(2) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 121.1 . . ?
C35 C36 C37 117.8(2) . . ?
C37 C36 H36 121.1 . . ?
N10 C37 C32 108.60(17) . . ?
C36 C37 N10 129.74(18) . . ?
C36 C37 C32 121.65(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.762
_oxdiff_exptl_absorpt_empirical_full_min 0.406
####################################################################### 
# 
# 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_lifm-zcy-1
_database_code_depnum_ccdc_archive 'CCDC 1990482'
loop_
_audit_author_name
_audit_author_address
'wang wangzheng'
;Sun Yatsen university
China
;
_audit_update_record             
;
2020-03-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2020-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C74 H60 Cd2 N20 O8), 2(C4 H9 N O), 6(H2 O)'
_chemical_formula_sum            'C45 H60 Cd N12 O12'
_chemical_formula_weight         1073.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   6.9834(4)
_cell_length_b                   17.4254(8)
_cell_length_c                   39.8368(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.782(4)
_cell_angle_gamma                90
_cell_volume                     4845.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      43.5920
_cell_measurement_theta_min      5.0620
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5898
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        43.634
_diffrn_reflns_theta_max         43.634
_diffrn_reflns_theta_min         4.442
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  angilent
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1666
_reflns_number_total             1803
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.1113
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+288.4164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.2670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Cd1, O1W, Cd1, O2W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5W) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O2W)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.2500 0.2500 0.5000 0.0489(3) Uani 1 2 d S TU P . .
O1W O 0.4825(17) 0.3410(7) 0.5024(3) 0.123(2) Uani 1 1 d . U . . .
H1WA H 0.4375 0.3920 0.4988 0.185 Uiso 1 1 d R . . . .
H1WB H 0.5722 0.3379 0.4849 0.185 Uiso 1 1 d R . . . .
O2W O -0.0095(16) 0.3323(7) 0.5005(3) 0.123(2) Uani 1 1 d . U . . .
H2WA H 0.0078 0.3820 0.5138 0.184 Uiso 1 1 d R . . . .
H2WB H -0.1281 0.3135 0.5124 0.184 Uiso 1 1 d R . . . .
N1 N 0.0000 0.9383(7) 0.2500 0.0343(6) Uani 1 2 d S TU P . .
N2 N 0.0000 0.4517(6) 0.2500 0.035(4) Uani 1 2 d S T P . .
N3 N 0.2097(15) 0.3222(5) 0.4256(2) 0.050(3) Uani 1 1 d . . . . .
N4 N 0.2412(13) 0.2567(5) 0.4434(2) 0.038(3) Uani 1 1 d . . . . .
N5 N 0.2485(13) 0.1989(5) 0.4236(2) 0.039(3) Uani 1 1 d . . . . .
N6 N 0.2274(14) 0.2244(5) 0.3918(2) 0.040(3) Uani 1 1 d . . . . .
C1 C 0.0231(15) 1.0632(6) 0.2666(3) 0.037(3) Uani 1 1 d . U . . .
C2 C 0.0554(15) 1.1222(7) 0.2911(3) 0.043(3) Uani 1 1 d . U . . .
H2 H 0.0503 1.1747 0.2847 0.051 Uiso 1 1 calc R . . . .
C3 C 0.0944(16) 1.1017(7) 0.3243(3) 0.048(4) Uani 1 1 d . . . . .
H3 H 0.1175 1.1412 0.3404 0.057 Uiso 1 1 calc R . . . .
C4 C 0.1009(16) 1.0262(6) 0.3350(3) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.1300 1.0146 0.3578 0.045 Uiso 1 1 calc R . . . .
C5 C 0.0638(15) 0.9657(6) 0.3116(3) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.0582 0.9137 0.3186 0.046 Uiso 1 1 calc R . . . .
C6 C 0.0363(14) 0.9859(6) 0.2784(2) 0.0300(6) Uani 1 1 d . U . . .
C7 C 0.0000 0.8578(8) 0.2500 0.0260(6) Uani 1 2 d S TU P . .
C8 C 0.1322(15) 0.8149(6) 0.2689(2) 0.037(3) Uani 1 1 d . U . . .
H8 H 0.2272 0.8414 0.2820 0.044 Uiso 1 1 calc R . . . .
C9 C 0.1322(14) 0.7375(6) 0.2696(2) 0.0288(6) Uani 1 1 d . U . . .
H9 H 0.2234 0.7113 0.2836 0.035 Uiso 1 1 calc R . . . .
C10 C 0.0000 0.6949(8) 0.2500 0.022(3) Uani 1 2 d S TU P . .
C11 C 0.0000 0.6108(8) 0.2500 0.029(4) Uani 1 2 d S TU P . .
C12 C 0.0451(14) 0.5675(6) 0.2785(3) 0.0343(6) Uani 1 1 d . U . . .
H12 H 0.0802 0.5932 0.2988 0.041 Uiso 1 1 calc R . . . .
C13 C 0.0405(14) 0.4901(6) 0.2782(2) 0.0264(6) Uani 1 1 d . U . . .
C14 C 0.0831(14) 0.4441(6) 0.3091(2) 0.0275(6) Uani 1 1 d . U . . .
C15 C 0.0846(15) 0.4746(6) 0.3405(2) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.0593 0.5277 0.3436 0.040 Uiso 1 1 calc R . . . .
C16 C 0.1240(16) 0.4269(7) 0.3685(3) 0.043(4) Uani 1 1 d . . . . .
H16 H 0.1173 0.4481 0.3904 0.052 Uiso 1 1 calc R . . . .
C17 C 0.1726(16) 0.3491(6) 0.3651(3) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.1723(16) 0.3192(7) 0.3329(2) 0.039(3) Uani 1 1 d . . . . .
H18 H 0.2027 0.2666 0.3295 0.047 Uiso 1 1 calc R . . . .
C19 C 0.1254(15) 0.3681(6) 0.3043(3) 0.041(3) Uani 1 1 d . . . . .
H19 H 0.1241 0.3475 0.2822 0.050 Uiso 1 1 calc R . . . .
C20 C 0.2055(14) 0.2988(6) 0.3943(2) 0.027(3) Uani 1 1 d . U . . .
O1 O 0.2428(16) 0.7276(8) 0.4507(2) 0.124(5) Uani 1 1 d . . . . .
N7 N 0.2131(18) 0.7686(8) 0.4005(3) 0.094(4) Uani 1 1 d . U . . .
C21 C 0.193(2) 0.7596(8) 0.3627(3) 0.074(5) Uani 1 1 d . U . . .
H21A H 0.0725 0.7332 0.3569 0.110 Uiso 1 1 calc GR . . . .
H21B H 0.3006 0.7294 0.3546 0.110 Uiso 1 1 calc GR . . . .
H21C H 0.1928 0.8103 0.3521 0.110 Uiso 1 1 calc GR . . . .
C22 C 0.214(2) 0.8465(9) 0.4138(5) 0.129(7) Uani 1 1 d . . . . .
H22A H 0.3343 0.8718 0.4085 0.194 Uiso 1 1 calc GR . . . .
H22B H 0.2004 0.8448 0.4382 0.194 Uiso 1 1 calc GR . . . .
H22C H 0.1062 0.8753 0.4036 0.194 Uiso 1 1 calc GR . . . .
C23 C 0.234(2) 0.7153(10) 0.4171(5) 0.102(5) Uani 1 1 d . U . . .
C24 C 0.235(2) 0.6346(7) 0.4045(4) 0.085(5) Uani 1 1 d . . . . .
H24A H 0.1103 0.6228 0.3937 0.128 Uiso 1 1 calc GR . . . .
H24B H 0.2587 0.5994 0.4233 0.128 Uiso 1 1 calc GR . . . .
H24C H 0.3359 0.6286 0.3881 0.128 Uiso 1 1 calc GR . . . .
O3W O 0.082(2) 0.4739(8) 0.4618(3) 0.161(5) Uani 1 1 d . U . . .
H3WA H 0.0185 0.4331 0.4580 0.242 Uiso 1 1 d R . . . .
H3WB H 0.0069 0.5093 0.4679 0.242 Uiso 1 1 d R . . . .
O4W O -0.2626(15) 0.5350(5) 0.4311(3) 0.095(4) Uani 1 1 d . U . . .
H4WA H -0.2636 0.5209 0.4516 0.143 Uiso 1 1 d R . . . .
H4WB H -0.1904 0.5739 0.4293 0.143 Uiso 1 1 d R . . . .
O5W O -0.564(2) 0.4889(10) 0.4657(4) 0.216(7) Uani 1 1 d . U . . .
H5WA H -0.6561 0.5085 0.4543 0.325 Uiso 1 1 d R . . . .
H5WB H -0.5355 0.4484 0.4551 0.325 Uiso 1 1 d R . . . .


_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
Cd1 O1W 2.269(11) . ?
Cd1 O1W 2.269(11) 7_556 ?
Cd1 O2W 2.312(11) 7_556 ?
Cd1 O2W 2.312(11) . ?
Cd1 N4 2.258(8) 7_556 ?
Cd1 N4 2.258(8) . ?
O1W H1WA 0.9526 . ?
O1W H1WB 0.9530 . ?
O2W H2WA 1.0205 . ?
O2W H2WB 1.0206 . ?
N1 C6 1.418(12) . ?
N1 C6 1.418(12) 2 ?
N1 C7 1.402(18) . ?
N2 C13 1.330(11) 2 ?
N2 C13 1.330(11) . ?
N3 N4 1.357(12) . ?
N3 C20 1.311(12) . ?
N4 N5 1.280(11) . ?
N5 N6 1.346(11) . ?
N6 C20 1.311(13) . ?
C1 C1 1.35(2) 2 ?
C1 C2 1.428(15) . ?
C1 C6 1.429(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(14) . ?
C7 C8 1.391(13) 2 ?
C7 C8 1.391(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.350(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(12) . ?
C10 C9 1.402(12) 2 ?
C10 C11 1.46(2) . ?
C11 C12 1.392(13) . ?
C11 C12 1.391(13) 2 ?
C12 H12 0.9500 . ?
C12 C13 1.348(14) . ?
C13 C14 1.492(14) . ?
C14 C15 1.358(13) . ?
C14 C19 1.372(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(15) . ?
C17 C18 1.386(14) . ?
C17 C20 1.469(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.452(15) . ?
C19 H19 0.9500 . ?
O1 C23 1.35(2) . ?
N7 C21 1.516(18) . ?
N7 C22 1.46(2) . ?
N7 C23 1.15(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.49(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O3W H3WA 0.8497 . ?
O3W H3WB 0.8505 . ?
O4W H4WA 0.8504 . ?
O4W H4WB 0.8497 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8498 . ?

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
O1W Cd1 O1W 180.0(4) . 7_556 ?
O1W Cd1 O2W 82.7(5) 7_556 . ?
O1W Cd1 O2W 97.3(5) 7_556 7_556 ?
O1W Cd1 O2W 97.3(5) . . ?
O1W Cd1 O2W 82.7(5) . 7_556 ?
O2W Cd1 O2W 180.0(6) . 7_556 ?
N4 Cd1 O1W 89.8(3) . 7_556 ?
N4 Cd1 O1W 90.2(3) . . ?
N4 Cd1 O1W 90.2(3) 7_556 7_556 ?
N4 Cd1 O1W 89.8(3) 7_556 . ?
N4 Cd1 O2W 91.2(3) . 7_556 ?
N4 Cd1 O2W 88.8(3) . . ?
N4 Cd1 O2W 88.8(3) 7_556 7_556 ?
N4 Cd1 O2W 91.2(3) 7_556 . ?
N4 Cd1 N4 180.0 . 7_556 ?
Cd1 O1W H1WA 114.4 . . ?
Cd1 O1W H1WB 114.6 . . ?
H1WA O1W H1WB 99.5 . . ?
Cd1 O2W H2WA 116.7 . . ?
Cd1 O2W H2WB 116.9 . . ?
H2WA O2W H2WB 96.7 . . ?
C6 N1 C6 108.5(11) 2 . ?
C7 N1 C6 125.8(6) . . ?
C7 N1 C6 125.8(6) . 2 ?
C13 N2 C13 119.6(12) . 2 ?
C20 N3 N4 103.4(8) . . ?
N3 N4 Cd1 124.2(6) . . ?
N5 N4 Cd1 125.1(6) . . ?
N5 N4 N3 110.5(8) . . ?
N4 N5 N6 108.4(8) . . ?
C20 N6 N5 105.2(8) . . ?
C1 C1 C2 134.0(6) 2 . ?
C1 C1 C6 109.4(6) 2 . ?
C2 C1 C6 116.6(9) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(10) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(11) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2(10) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 106.4(8) . . ?
C5 C6 N1 129.3(10) . . ?
C5 C6 C1 124.1(9) . . ?
C8 C7 N1 122.5(7) . . ?
C8 C7 N1 122.5(6) 2 . ?
C8 C7 C8 115.0(13) 2 . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.2(10) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(10) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C9 116.1(12) 2 . ?
C9 C10 C11 121.9(6) 2 . ?
C9 C10 C11 121.9(6) . . ?
C12 C11 C10 122.9(7) . . ?
C12 C11 C10 122.9(7) 2 . ?
C12 C11 C12 114.2(13) 2 . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.1(10) . . ?
C13 C12 H12 119.0 . . ?
N2 C13 C12 121.0(9) . . ?
N2 C13 C14 117.3(9) . . ?
C12 C13 C14 121.7(9) . . ?
C15 C14 C13 123.1(9) . . ?
C15 C14 C19 120.7(10) . . ?
C19 C14 C13 116.2(9) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(10) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.3(10) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C20 122.1(9) . . ?
C18 C17 C16 117.3(10) . . ?
C18 C17 C20 120.3(9) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(10) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.1(10) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N3 C20 N6 112.5(9) . . ?
N3 C20 C17 124.5(9) . . ?
N6 C20 C17 123.0(9) . . ?
C22 N7 C21 117.2(13) . . ?
C23 N7 C21 119.7(15) . . ?
C23 N7 C22 123.0(16) . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 118.8(15) . . ?
N7 C23 O1 116.3(17) . . ?
N7 C23 C24 124.8(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 104.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
