# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_zn-ddc-dpndi-120k
_database_code_depnum_ccdc_archive 'CCDC 2026863'
loop_
_audit_author_name
_audit_author_address
'Le Tian Zhang'
;Nankai University
China
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2019-10-25
_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         'C76 H40 N8 O16 Zn2, H2 O'
_chemical_formula_sum            'C76 H42 N8 O17 Zn2'
_chemical_formula_weight         1469.91
_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'
Zn Zn -1.5491 0.6778 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1670(2)
_cell_length_b                   14.5777(2)
_cell_length_c                   17.0380(2)
_cell_angle_alpha                89.1400(10)
_cell_angle_beta                 79.8480(10)
_cell_angle_gamma                62.9980(10)
_cell_volume                     3077.58(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22201
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.1650
_cell_measurement_theta_min      3.3960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31508
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.380
_diffrn_reflns_theta_min         2.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  37.00   0.50    0.50    --    0.00 -57.00 -30.00  140
  2  ω    -89.00  27.00   0.50    0.50    --    0.00 -82.00-150.00  232
  3  ω      0.00  57.00   0.50    0.50    --    0.00  19.00 -60.00  114
  4  ω    -86.00 -52.00   0.50    0.50    --    0.00 -57.00 -30.00   68
  5  ω    -89.00 -37.00   0.50    0.50    --    0.00  19.00 -60.00  104
  6  ω      9.00 132.00   0.50    0.50    --   98.20 -82.00 150.00  246
  7  ω      9.00 141.00   0.50    0.50    --   98.20 -82.00 -60.00  264
  8  ω    103.00 134.00   0.50    0.50    --   98.20  77.00 -30.00   62
  9  ω     87.00 115.00   0.50    0.50    --   98.20 -82.00  60.00   56
 10  ω     10.00  50.00   0.50    0.50    --   98.20 -82.00  60.00   80
 11  ω     86.00 152.00   0.50    0.50    --   98.20  61.00   0.00  132
 12  ω    154.00 180.00   0.50    0.50    --   98.20  82.00-120.00   52
 13  ω    156.00 185.00   0.50    0.50    --   98.20  30.00  90.00   58
 14  ω     16.00 111.00   0.50    0.50    --   98.20 -61.00 -60.00  190
 15  ω      9.00 188.00   0.50    0.50    --   98.20  15.00-150.00  358
 16  ω     17.00 132.00   0.50    0.50    --   98.20 -61.00 150.00  230
 17  ω     89.00 119.00   0.50    0.50    --   98.20  30.00  90.00   60
 18  ω     89.00 114.00   0.50    0.50    --   98.20 -82.00-150.00   50
 19  ω      9.00  35.00   0.50    0.50    --   98.20 -82.00   0.00   52
 20  ω     84.00 126.00   0.50    0.50    --   98.20 -82.00   0.00   84
 21  ω     61.00 127.00   0.50    0.50    --   98.20  77.00  90.00  132
 22  ω    104.00 136.00   0.50    0.50    --   98.20  45.00-150.00   64
 23  ω     72.00  97.00   0.50    0.50    --   98.20 -82.00-120.00   50
 24  ω     84.00 145.00   0.50    0.50    --   98.20  82.00-120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0694039000
_diffrn_orient_matrix_UB_12      0.0184861000
_diffrn_orient_matrix_UB_13      -0.0726559000
_diffrn_orient_matrix_UB_21      0.1009269000
_diffrn_orient_matrix_UB_22      -0.0584384000
_diffrn_orient_matrix_UB_23      0.0373432000
_diffrn_orient_matrix_UB_31      0.0212503000
_diffrn_orient_matrix_UB_32      -0.1019268000
_diffrn_orient_matrix_UB_33      -0.0425562000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11101
_reflns_number_total             11965
_reflns_odcompleteness_completeness 99.48
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         11965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.041
_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)+(0.0680P)²+1.8607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O0AA(H0AA,H0AB)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C49(H49), C68(H68), C24(H24), C50(H50), C69(H69), C27(H27),
 C26(H26), C39(H39), C57(H57), C44(H44), C45(H45), C53(H53), C72(H72), C17(H17),
  C23(H23), C64(H64), C29(H29), C76(H76), C63(H63), C12(H12), C20(H20),
 C18(H18), C33(H33), C7(H7), C52(H52), C21(H21), C13(H13), C5(H5), C55(H55),
 C51(H51), C54(H54), C10(H10), C31(H31), C74(H74), C3(H3), C9(H9), C4(H4),
 C30(H30), C75(H75)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Zn2 Zn 0.76768(2) -0.01388(2) 0.49492(2) 0.02542(8) Uani 1 1 d . . . . .
Zn1 Zn 0.22712(2) 1.02656(2) 0.98096(2) 0.02519(8) Uani 1 1 d . . . . .
O8 O 0.69197(11) 0.10847(10) 0.56818(8) 0.0318(3) Uani 1 1 d . . . . .
O16 O 1.35673(12) -0.82181(11) 0.27825(8) 0.0333(3) Uani 1 1 d . . . . .
O9 O 0.63933(12) -0.17724(11) 0.21481(8) 0.0338(3) Uani 1 1 d . . . . .
O5 O 0.30420(11) 0.91795(10) 0.89400(9) 0.0346(3) Uani 1 1 d . . . . .
O4 O 0.16186(12) 1.14377(10) 0.91717(9) 0.0349(3) Uani 1 1 d . . . . .
O1 O -0.18001(12) 1.87285(11) 0.56548(10) 0.0369(3) Uani 1 1 d . . . . .
O14 O 1.14466(11) -0.31098(11) 0.44253(8) 0.0323(3) Uani 1 1 d . . . . .
O15 O 1.38146(12) -0.71240(11) 0.02767(8) 0.0343(3) Uani 1 1 d . . . . .
O10 O 0.62084(12) -0.28635(11) 0.46625(8) 0.0343(3) Uani 1 1 d . . . . .
O11 O 0.85126(11) -0.68911(11) 0.05271(8) 0.0325(3) Uani 1 1 d . . . . .
O6 O 0.31460(12) 0.81798(11) 0.99443(9) 0.0390(3) Uani 1 1 d . . . . .
O7 O 0.67862(13) 0.20186(11) 0.46156(9) 0.0392(3) Uani 1 1 d . . . . .
O3 O 0.11706(12) 1.27106(11) 1.01016(9) 0.0364(3) Uani 1 1 d . . . . .
O2 O -0.12129(12) 1.74231(11) 0.47166(10) 0.0373(3) Uani 1 1 d . . . . .
N8 N 1.09719(12) -0.96634(12) 0.05989(9) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.90659(13) -0.03108(12) 0.42313(10) 0.0271(3) Uani 1 1 d . . . . .
O12 O 0.87375(14) -0.80098(11) 0.30301(9) 0.0446(4) Uani 1 1 d . . . . .
O13 O 1.16605(15) -0.20084(12) 0.19185(9) 0.0475(4) Uani 1 1 d . . . . .
N7 N 1.32992(13) -0.96322(12) 0.04753(9) 0.0275(3) Uani 1 1 d . . . . .
N2 N 0.66062(13) -0.02547(12) 0.43497(10) 0.0280(3) Uani 1 1 d . . . . .
N5 N 0.86698(12) -0.74562(12) 0.17779(9) 0.0261(3) Uani 1 1 d . . . . .
N6 N 1.36254(12) -0.76521(12) 0.15309(9) 0.0250(3) Uani 1 1 d . . . . .
N4 N 0.63222(12) -0.23273(12) 0.34016(9) 0.0251(3) Uani 1 1 d . . . . .
N3 N 1.14487(13) -0.25509(12) 0.31666(9) 0.0272(3) Uani 1 1 d . . . . .
C61 C 1.24548(14) -0.46100(15) 0.25119(11) 0.0235(4) Uani 1 1 d . . . . .
C37 C 0.71701(14) -0.43659(14) 0.27542(11) 0.0224(3) Uani 1 1 d . . . . .
C66 C 1.28867(14) -0.56355(15) 0.21880(11) 0.0232(4) Uani 1 1 d . . . . .
C19 C 0.47233(14) 0.56259(14) 0.75269(11) 0.0249(4) Uani 1 1 d . . . . .
C42 C 0.76388(14) -0.53968(14) 0.24332(11) 0.0225(3) Uani 1 1 d . . . . .
C22 C 0.52017(14) 0.46903(14) 0.69618(11) 0.0245(4) Uani 1 1 d . . . . .
C40 C 0.76851(15) -0.48089(15) 0.10949(11) 0.0270(4) Uani 1 1 d . . . . .
H40 H 0.7856 -0.4953 0.0544 0.032 Uiso 1 1 calc R . . . .
C38 C 0.69751(14) -0.35650(14) 0.22329(11) 0.0236(4) Uani 1 1 d . . . . .
C49 C 1.02923(15) -0.87185(14) 0.09467(11) 0.0266(4) Uani 1 1 d . . . . .
H49 H 1.0478 -0.8187 0.0845 0.032 Uiso 1 1 calc R . . . .
C68 C 1.27684(15) -0.62197(15) 0.35267(11) 0.0258(4) Uani 1 1 d . . . . .
H68 H 1.2888 -0.6752 0.3865 0.031 Uiso 1 1 calc R . . . .
C36 C 0.69070(14) -0.41608(15) 0.35947(11) 0.0239(4) Uani 1 1 d . . . . .
C43 C 0.78701(14) -0.62030(15) 0.29530(11) 0.0253(4) Uani 1 1 d . . . . .
C67 C 1.30324(14) -0.64339(14) 0.27070(11) 0.0237(4) Uani 1 1 d . . . . .
C62 C 1.23102(15) -0.38100(15) 0.19950(11) 0.0269(4) Uani 1 1 d . . . . .
C24 C 0.58538(15) 0.38636(15) 0.56170(12) 0.0282(4) Uani 1 1 d . . . . .
H24 H 0.5976 0.3920 0.5068 0.034 Uiso 1 1 calc R . . . .
C50 C 1.07059(16) -1.04324(14) 0.07613(12) 0.0284(4) Uani 1 1 d . . . . .
H50 H 1.1174 -1.1093 0.0527 0.034 Uiso 1 1 calc R . . . .
C69 C 1.23186(15) -0.51954(15) 0.38476(11) 0.0262(4) Uani 1 1 d . . . . .
H69 H 1.2124 -0.5051 0.4399 0.031 Uiso 1 1 calc R . . . .
C27 C 0.54669(15) 0.37115(14) 0.72532(12) 0.0277(4) Uani 1 1 d . . . . .
H27 H 0.5337 0.3652 0.7801 0.033 Uiso 1 1 calc R . . . .
C26 C 0.59210(15) 0.28344(14) 0.67299(12) 0.0280(4) Uani 1 1 d . . . . .
H26 H 0.6092 0.2194 0.6934 0.034 Uiso 1 1 calc R . . . .
C39 C 0.72287(15) -0.37822(15) 0.14141(11) 0.0260(4) Uani 1 1 d . . . . .
H39 H 0.7098 -0.3250 0.1075 0.031 Uiso 1 1 calc R . . . .
C57 C 0.97547(15) -0.12544(15) 0.38848(12) 0.0283(4) Uani 1 1 d . . . . .
H57 H 0.9528 -0.1763 0.3912 0.034 Uiso 1 1 calc R . . . .
C8 C 0.00984(15) 1.46856(15) 0.77183(13) 0.0297(4) Uani 1 1 d . . . . .
C6 C -0.01683(15) 1.54926(15) 0.71232(13) 0.0298(4) Uani 1 1 d . . . . .
C25 C 0.61235(14) 0.28950(14) 0.59105(11) 0.0262(4) Uani 1 1 d . . . . .
C60 C 1.21634(14) -0.44027(14) 0.33534(11) 0.0238(4) Uani 1 1 d . . . . .
C65 C 1.31725(14) -0.58394(15) 0.13473(11) 0.0249(4) Uani 1 1 d . . . . .
C48 C 0.93300(15) -0.85032(14) 0.14482(11) 0.0271(4) Uani 1 1 d . . . . .
C44 C 0.76038(15) -0.59871(15) 0.37705(11) 0.0285(4) Uani 1 1 d . . . . .
H44 H 0.7757 -0.6521 0.4110 0.034 Uiso 1 1 calc R . . . .
C46 C 0.83635(14) -0.66769(15) 0.12381(11) 0.0256(4) Uani 1 1 d . . . . .
C16 C 0.38179(15) 0.73770(15) 0.86189(12) 0.0288(4) Uani 1 1 d . . . . .
C45 C 0.71005(15) -0.49582(15) 0.40879(11) 0.0277(4) Uani 1 1 d . . . . .
H45 H 0.6895 -0.4813 0.4639 0.033 Uiso 1 1 calc R . . . .
C53 C 0.93916(16) 0.04263(15) 0.41672(12) 0.0293(4) Uani 1 1 d . . . . .
H53 H 0.8918 0.1088 0.4397 0.035 Uiso 1 1 calc R . . . .
C71 C 1.34336(14) -0.75005(15) 0.23770(11) 0.0254(4) Uani 1 1 d . . . . .
C41 C 0.78809(14) -0.56023(14) 0.15923(11) 0.0236(4) Uani 1 1 d . . . . .
C72 C 1.31543(14) -0.87281(14) 0.07821(11) 0.0261(4) Uani 1 1 d . . . . .
H72 H 1.2556 -0.8127 0.0705 0.031 Uiso 1 1 calc R . . . .
C17 C 0.39387(15) 0.74815(15) 0.78007(12) 0.0310(4) Uani 1 1 d . . . . .
H17 H 0.3727 0.8135 0.7612 0.037 Uiso 1 1 calc R . . . .
C34 C 0.65396(14) -0.24915(14) 0.25615(11) 0.0255(4) Uani 1 1 d . . . . .
C59 C 1.16723(14) -0.33296(15) 0.37106(11) 0.0258(4) Uani 1 1 d . . . . .
C47 C 0.84435(15) -0.72854(15) 0.26193(11) 0.0297(4) Uani 1 1 d . . . . .
C23 C 0.54053(15) 0.47427(14) 0.61354(12) 0.0276(4) Uani 1 1 d . . . . .
H23 H 0.5237 0.5380 0.5928 0.033 Uiso 1 1 calc R . . . .
C64 C 1.30573(16) -0.50500(16) 0.08558(11) 0.0296(4) Uani 1 1 d . . . . .
H64 H 1.3275 -0.5196 0.0305 0.035 Uiso 1 1 calc R . . . .
C29 C 0.56629(16) 0.05742(15) 0.43018(12) 0.0318(4) Uani 1 1 d . . . . .
H29 H 0.5536 0.1221 0.4496 0.038 Uiso 1 1 calc R . . . .
C76 C 1.41612(16) -1.05008(15) 0.06046(12) 0.0323(4) Uani 1 1 d . . . . .
H76 H 1.4262 -1.1134 0.0401 0.039 Uiso 1 1 calc R . . . .
C32 C 0.60337(15) -0.13027(14) 0.37151(11) 0.0270(4) Uani 1 1 d . . . . .
C63 C 1.26155(16) -0.40289(16) 0.11779(12) 0.0306(4) Uani 1 1 d . . . . .
H63 H 1.2528 -0.3500 0.0841 0.037 Uiso 1 1 calc R . . . .
C73 C 1.38658(15) -0.86607(15) 0.12092(11) 0.0268(4) Uani 1 1 d . . . . .
C15 C 0.33040(15) 0.82941(15) 0.92206(12) 0.0314(4) Uani 1 1 d . . . . .
C56 C 1.07844(15) -0.15019(15) 0.34902(11) 0.0277(4) Uani 1 1 d . . . . .
C12 C 0.09256(16) 1.28826(15) 0.80130(14) 0.0332(4) Uani 1 1 d . . . . .
H12 H 0.1264 1.2188 0.7834 0.040 Uiso 1 1 calc R . . . .
C20 C 0.46087(15) 0.55352(15) 0.83548(12) 0.0291(4) Uani 1 1 d . . . . .
H20 H 0.4842 0.4883 0.8547 0.035 Uiso 1 1 calc R . . . .
C58 C 1.17996(16) -0.27237(16) 0.23291(12) 0.0316(4) Uani 1 1 d . . . . .
C28 C 0.66450(15) 0.19461(15) 0.53395(12) 0.0295(4) Uani 1 1 d . . . . .
C18 C 0.43722(16) 0.66227(15) 0.72601(12) 0.0300(4) Uani 1 1 d . . . . .
H18 H 0.4430 0.6709 0.6715 0.036 Uiso 1 1 calc R . . . .
C33 C 0.67839(15) -0.11784(14) 0.40566(11) 0.0274(4) Uani 1 1 d . . . . .
H33 H 0.7433 -0.1753 0.4084 0.033 Uiso 1 1 calc R . . . .
C14 C 0.11995(15) 1.23888(15) 0.94222(13) 0.0312(4) Uani 1 1 d . . . . .
C35 C 0.64465(15) -0.30908(15) 0.39478(11) 0.0261(4) Uani 1 1 d . . . . .
C7 C -0.07131(17) 1.65451(15) 0.73712(14) 0.0337(4) Uani 1 1 d . . . . .
H7 H -0.0857 1.6749 0.7912 0.040 Uiso 1 1 calc R . . . .
C1 C -0.13084(16) 1.77654(15) 0.54055(14) 0.0338(4) Uani 1 1 d . . . . .
C2 C -0.08392(16) 1.70109(15) 0.60103(13) 0.0316(4) Uani 1 1 d . . . . .
C52 C 0.90447(16) -0.92872(15) 0.16128(12) 0.0308(4) Uani 1 1 d . . . . .
H52 H 0.8396 -0.9158 0.1946 0.037 Uiso 1 1 calc R . . . .
C70 C 1.35692(15) -0.68980(15) 0.09957(11) 0.0266(4) Uani 1 1 d . . . . .
C21 C 0.41582(15) 0.63907(15) 0.88902(12) 0.0308(4) Uani 1 1 d . . . . .
H21 H 0.4081 0.6309 0.9436 0.037 Uiso 1 1 calc R . . . .
C13 C 0.06151(16) 1.36315(15) 0.74668(13) 0.0325(4) Uani 1 1 d . . . . .
H13 H 0.0752 1.3431 0.6926 0.039 Uiso 1 1 calc R . . . .
C11 C 0.07362(15) 1.31590(15) 0.88216(13) 0.0296(4) Uani 1 1 d . . . . .
C5 C 0.00998(17) 1.52258(16) 0.63042(14) 0.0350(4) Uani 1 1 d . . . . .
H5 H 0.0508 1.4535 0.6119 0.042 Uiso 1 1 calc R . . . .
C55 C 1.11327(16) -0.07535(16) 0.34319(12) 0.0317(4) Uani 1 1 d . . . . .
H55 H 1.1828 -0.0905 0.3175 0.038 Uiso 1 1 calc R . . . .
C51 C 0.97542(16) -1.02658(15) 0.12675(12) 0.0317(4) Uani 1 1 d . . . . .
H51 H 0.9594 -1.0812 0.1374 0.038 Uiso 1 1 calc R . . . .
C54 C 1.04120(17) 0.02263(16) 0.37691(13) 0.0333(4) Uani 1 1 d . . . . .
H54 H 1.0613 0.0753 0.3728 0.040 Uiso 1 1 calc R . . . .
C10 C 0.01624(17) 1.41979(16) 0.90801(14) 0.0349(4) Uani 1 1 d . . . . .
H10 H -0.0015 1.4394 0.9624 0.042 Uiso 1 1 calc R . . . .
C31 C 0.50579(16) -0.04613(16) 0.36700(12) 0.0313(4) Uani 1 1 d . . . . .
H31 H 0.4540 -0.0533 0.3445 0.038 Uiso 1 1 calc R . . . .
C74 C 1.47581(16) -0.95454(16) 0.13366(12) 0.0311(4) Uani 1 1 d . . . . .
H74 H 1.5248 -0.9513 0.1620 0.037 Uiso 1 1 calc R . . . .
C3 C -0.10446(17) 1.72951(15) 0.68209(14) 0.0347(4) Uani 1 1 d . . . . .
H3 H -0.1406 1.7991 0.6999 0.042 Uiso 1 1 calc R . . . .
C9 C -0.01498(17) 1.49492(15) 0.85359(14) 0.0355(5) Uani 1 1 d . . . . .
H9 H -0.0532 1.5641 0.8722 0.043 Uiso 1 1 calc R . . . .
C4 C -0.02303(17) 1.59705(16) 0.57583(14) 0.0355(4) Uani 1 1 d . . . . .
H4 H -0.0041 1.5770 0.5215 0.043 Uiso 1 1 calc R . . . .
C30 C 0.48826(17) 0.04892(16) 0.39728(12) 0.0341(4) Uani 1 1 d . . . . .
H30 H 0.4236 0.1073 0.3954 0.041 Uiso 1 1 calc R . . . .
C75 C 1.48959(17) -1.04787(16) 0.10278(12) 0.0348(4) Uani 1 1 d . . . . .
H75 H 1.5483 -1.1090 0.1105 0.042 Uiso 1 1 calc R . . . .
O0AA O 0.46107(15) 0.68004(14) 1.08626(11) 0.0528(4) Uiso 1 1 d . . . . .
H0AA H 0.4054 0.7260 1.0712 0.079 Uiso 1 1 d G . . . .
H0AB H 0.5121 0.6926 1.0640 0.079 Uiso 1 1 d G . . . .


_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
Zn2 O8 1.9359(13) . ?
Zn2 O1 1.9659(14) 1_635 ?
Zn2 N1 2.0358(16) . ?
Zn2 N2 2.0387(16) . ?
Zn1 O5 1.9556(14) . ?
Zn1 O4 1.9544(14) . ?
Zn1 N8 2.0411(16) 1_476 ?
Zn1 N7 2.0528(16) 1_476 ?
O8 C28 1.297(2) . ?
O16 C71 1.205(2) . ?
O9 C34 1.212(2) . ?
O5 C15 1.281(2) . ?
O4 C14 1.280(2) . ?
O1 Zn2 1.9659(14) 1_475 ?
O1 C1 1.289(3) . ?
O14 C59 1.212(2) . ?
O15 C70 1.220(2) . ?
O10 C35 1.213(2) . ?
O11 C46 1.213(2) . ?
O6 C15 1.236(3) . ?
O7 C28 1.225(3) . ?
O3 C14 1.242(3) . ?
O2 C1 1.243(3) . ?
N8 Zn1 2.0411(16) 1_634 ?
N8 C49 1.340(2) . ?
N8 C50 1.346(2) . ?
N1 C57 1.340(2) . ?
N1 C53 1.345(2) . ?
O12 C47 1.208(2) . ?
O13 C58 1.206(3) . ?
N7 Zn1 2.0528(16) 1_634 ?
N7 C72 1.338(2) . ?
N7 C76 1.351(2) . ?
N2 C29 1.350(2) . ?
N2 C33 1.339(2) . ?
N5 C48 1.437(2) . ?
N5 C46 1.410(2) . ?
N5 C47 1.413(2) . ?
N6 C71 1.421(2) . ?
N6 C73 1.443(2) . ?
N6 C70 1.401(2) . ?
N4 C34 1.410(2) . ?
N4 C32 1.441(2) . ?
N4 C35 1.409(2) . ?
N3 C59 1.412(2) . ?
N3 C56 1.436(2) . ?
N3 C58 1.412(2) . ?
C61 C66 1.410(3) . ?
C61 C62 1.412(3) . ?
C61 C60 1.417(2) . ?
C37 C42 1.410(3) . ?
C37 C38 1.411(2) . ?
C37 C36 1.415(2) . ?
C66 C67 1.412(3) . ?
C66 C65 1.415(2) . ?
C19 C22 1.489(3) . ?
C19 C20 1.403(3) . ?
C19 C18 1.403(3) . ?
C42 C43 1.412(3) . ?
C42 C41 1.417(2) . ?
C22 C27 1.408(3) . ?
C22 C23 1.395(3) . ?
C40 C39 1.406(3) . ?
C40 C41 1.377(3) . ?
C38 C39 1.382(3) . ?
C38 C34 1.473(3) . ?
C49 C48 1.377(3) . ?
C68 C67 1.382(3) . ?
C68 C69 1.404(3) . ?
C36 C45 1.376(3) . ?
C36 C35 1.479(3) . ?
C43 C44 1.379(3) . ?
C43 C47 1.474(3) . ?
C67 C71 1.472(3) . ?
C62 C63 1.380(3) . ?
C62 C58 1.482(3) . ?
C24 C25 1.395(3) . ?
C24 C23 1.387(3) . ?
C50 C51 1.386(3) . ?
C69 C60 1.378(3) . ?
C27 C26 1.389(3) . ?
C26 C25 1.385(3) . ?
C57 C56 1.376(3) . ?
C8 C6 1.500(3) . ?
C8 C13 1.403(3) . ?
C8 C9 1.390(3) . ?
C6 C7 1.399(3) . ?
C6 C5 1.392(3) . ?
C25 C28 1.505(3) . ?
C60 C59 1.481(3) . ?
C65 C64 1.379(3) . ?
C65 C70 1.476(3) . ?
C48 C52 1.385(3) . ?
C44 C45 1.403(3) . ?
C46 C41 1.482(3) . ?
C16 C17 1.389(3) . ?
C16 C15 1.504(3) . ?
C16 C21 1.394(3) . ?
C53 C54 1.383(3) . ?
C72 C73 1.381(3) . ?
C17 C18 1.389(3) . ?
C64 C63 1.402(3) . ?
C29 C30 1.377(3) . ?
C76 C75 1.378(3) . ?
C32 C33 1.377(3) . ?
C32 C31 1.384(3) . ?
C73 C74 1.384(3) . ?
C56 C55 1.383(3) . ?
C12 C13 1.389(3) . ?
C12 C11 1.386(3) . ?
C20 C21 1.379(3) . ?
C14 C11 1.507(3) . ?
C7 C3 1.398(3) . ?
C1 C2 1.502(3) . ?
C2 C3 1.389(3) . ?
C2 C4 1.389(3) . ?
C52 C51 1.381(3) . ?
C11 C10 1.387(3) . ?
C5 C4 1.387(3) . ?
C55 C54 1.381(3) . ?
C10 C9 1.389(3) . ?
C31 C30 1.383(3) . ?
C74 C75 1.382(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
O8 Zn2 O1 103.65(6) . 1_635 ?
O8 Zn2 N1 116.24(6) . . ?
O8 Zn2 N2 108.72(6) . . ?
O1 Zn2 N1 102.62(6) 1_635 . ?
O1 Zn2 N2 110.84(6) 1_635 . ?
N1 Zn2 N2 114.06(6) . . ?
O5 Zn1 N8 121.52(6) . 1_476 ?
O5 Zn1 N7 111.81(6) . 1_476 ?
O4 Zn1 O5 98.62(6) . . ?
O4 Zn1 N8 102.86(6) . 1_476 ?
O4 Zn1 N7 114.98(6) . 1_476 ?
N8 Zn1 N7 106.84(6) 1_476 1_476 ?
C28 O8 Zn2 114.35(12) . . ?
C15 O5 Zn1 109.74(13) . . ?
C14 O4 Zn1 125.27(14) . . ?
C1 O1 Zn2 123.70(15) . 1_475 ?
C49 N8 Zn1 114.27(13) . 1_634 ?
C49 N8 C50 118.24(17) . . ?
C50 N8 Zn1 127.36(13) . 1_634 ?
C57 N1 Zn2 117.50(13) . . ?
C57 N1 C53 118.13(17) . . ?
C53 N1 Zn2 123.80(13) . . ?
C72 N7 Zn1 122.23(12) . 1_634 ?
C72 N7 C76 118.29(17) . . ?
C76 N7 Zn1 119.48(13) . 1_634 ?
C29 N2 Zn2 121.08(13) . . ?
C33 N2 Zn2 120.20(13) . . ?
C33 N2 C29 118.45(17) . . ?
C46 N5 C48 117.57(15) . . ?
C46 N5 C47 125.19(16) . . ?
C47 N5 C48 117.08(15) . . ?
C71 N6 C73 116.45(15) . . ?
C70 N6 C71 125.28(16) . . ?
C70 N6 C73 118.25(15) . . ?
C34 N4 C32 116.19(15) . . ?
C35 N4 C34 125.71(16) . . ?
C35 N4 C32 117.90(15) . . ?
C59 N3 C56 117.27(15) . . ?
C59 N3 C58 125.20(16) . . ?
C58 N3 C56 117.51(16) . . ?
C66 C61 C62 119.64(17) . . ?
C66 C61 C60 119.08(16) . . ?
C62 C61 C60 121.28(17) . . ?
C42 C37 C38 119.46(16) . . ?
C42 C37 C36 118.97(16) . . ?
C38 C37 C36 121.57(17) . . ?
C61 C66 C67 119.47(16) . . ?
C61 C66 C65 118.94(17) . . ?
C67 C66 C65 121.59(17) . . ?
C20 C19 C22 120.47(17) . . ?
C20 C19 C18 117.50(17) . . ?
C18 C19 C22 122.03(17) . . ?
C37 C42 C43 119.59(16) . . ?
C37 C42 C41 119.09(16) . . ?
C43 C42 C41 121.32(17) . . ?
C27 C22 C19 120.29(17) . . ?
C23 C22 C19 122.07(17) . . ?
C23 C22 C27 117.64(17) . . ?
C41 C40 C39 120.50(17) . . ?
C37 C38 C34 119.86(16) . . ?
C39 C38 C37 120.59(17) . . ?
C39 C38 C34 119.50(16) . . ?
N8 C49 C48 122.63(18) . . ?
C67 C68 C69 119.82(17) . . ?
C37 C36 C35 120.13(17) . . ?
C45 C36 C37 120.22(17) . . ?
C45 C36 C35 119.63(17) . . ?
C42 C43 C47 119.71(17) . . ?
C44 C43 C42 120.53(18) . . ?
C44 C43 C47 119.70(17) . . ?
C66 C67 C71 120.04(16) . . ?
C68 C67 C66 120.59(17) . . ?
C68 C67 C71 119.33(17) . . ?
C61 C62 C58 119.93(17) . . ?
C63 C62 C61 120.45(18) . . ?
C63 C62 C58 119.60(17) . . ?
C23 C24 C25 120.66(18) . . ?
N8 C50 C51 121.79(18) . . ?
C60 C69 C68 120.64(17) . . ?
C26 C27 C22 120.61(18) . . ?
C25 C26 C27 121.26(18) . . ?
C38 C39 C40 119.90(17) . . ?
N1 C57 C56 122.67(18) . . ?
C13 C8 C6 120.9(2) . . ?
C9 C8 C6 121.60(19) . . ?
C9 C8 C13 117.48(19) . . ?
C7 C6 C8 121.2(2) . . ?
C5 C6 C8 121.46(19) . . ?
C5 C6 C7 117.36(19) . . ?
C24 C25 C28 119.86(17) . . ?
C26 C25 C24 118.45(17) . . ?
C26 C25 C28 121.67(17) . . ?
C61 C60 C59 120.35(17) . . ?
C69 C60 C61 120.37(17) . . ?
C69 C60 C59 119.28(16) . . ?
C66 C65 C70 119.73(17) . . ?
C64 C65 C66 120.33(18) . . ?
C64 C65 C70 119.92(17) . . ?
C49 C48 N5 117.14(17) . . ?
C49 C48 C52 119.54(18) . . ?
C52 C48 N5 123.32(17) . . ?
C43 C44 C45 119.70(17) . . ?
O11 C46 N5 120.99(17) . . ?
O11 C46 C41 123.06(17) . . ?
N5 C46 C41 115.93(16) . . ?
C17 C16 C15 122.17(18) . . ?
C17 C16 C21 118.81(18) . . ?
C21 C16 C15 119.00(18) . . ?
C36 C45 C44 120.90(17) . . ?
N1 C53 C54 121.75(18) . . ?
O16 C71 N6 120.00(17) . . ?
O16 C71 C67 123.73(17) . . ?
N6 C71 C67 116.22(16) . . ?
C42 C41 C46 120.29(16) . . ?
C40 C41 C42 120.45(17) . . ?
C40 C41 C46 119.26(17) . . ?
N7 C72 C73 122.00(17) . . ?
C16 C17 C18 120.83(18) . . ?
O9 C34 N4 120.06(17) . . ?
O9 C34 C38 123.33(17) . . ?
N4 C34 C38 116.58(16) . . ?
O14 C59 N3 120.70(17) . . ?
O14 C59 C60 123.27(17) . . ?
N3 C59 C60 116.01(16) . . ?
O12 C47 N5 119.99(18) . . ?
O12 C47 C43 122.99(18) . . ?
N5 C47 C43 117.00(16) . . ?
C24 C23 C22 121.37(18) . . ?
C65 C64 C63 120.66(18) . . ?
N2 C29 C30 121.82(18) . . ?
N7 C76 C75 122.14(19) . . ?
C33 C32 N4 117.19(16) . . ?
C33 C32 C31 120.20(18) . . ?
C31 C32 N4 122.60(17) . . ?
C62 C63 C64 119.92(18) . . ?
C72 C73 N6 117.78(16) . . ?
C72 C73 C74 120.10(18) . . ?
C74 C73 N6 122.09(17) . . ?
O5 C15 C16 116.45(18) . . ?
O6 C15 O5 122.95(18) . . ?
O6 C15 C16 120.61(19) . . ?
C57 C56 N3 116.87(17) . . ?
C57 C56 C55 119.61(18) . . ?
C55 C56 N3 123.52(17) . . ?
C11 C12 C13 120.73(19) . . ?
C21 C20 C19 121.55(18) . . ?
O13 C58 N3 120.48(19) . . ?
O13 C58 C62 122.97(19) . . ?
N3 C58 C62 116.54(17) . . ?
O8 C28 C25 114.42(17) . . ?
O7 C28 O8 124.90(18) . . ?
O7 C28 C25 120.68(18) . . ?
C17 C18 C19 120.80(18) . . ?
N2 C33 C32 121.97(17) . . ?
O4 C14 C11 115.73(19) . . ?
O3 C14 O4 125.32(19) . . ?
O3 C14 C11 118.93(18) . . ?
O10 C35 N4 120.55(18) . . ?
O10 C35 C36 123.42(18) . . ?
N4 C35 C36 116.00(16) . . ?
C3 C7 C6 121.2(2) . . ?
O1 C1 C2 116.4(2) . . ?
O2 C1 O1 125.16(19) . . ?
O2 C1 C2 118.46(18) . . ?
C3 C2 C1 123.00(19) . . ?
C4 C2 C1 118.7(2) . . ?
C4 C2 C3 118.20(19) . . ?
C51 C52 C48 117.91(18) . . ?
O15 C70 N6 120.14(18) . . ?
O15 C70 C65 123.11(18) . . ?
N6 C70 C65 116.72(16) . . ?
C20 C21 C16 120.49(19) . . ?
C12 C13 C8 121.0(2) . . ?
C12 C11 C14 122.83(18) . . ?
C12 C11 C10 118.51(19) . . ?
C10 C11 C14 118.49(19) . . ?
C4 C5 C6 121.30(19) . . ?
C54 C55 C56 117.68(18) . . ?
C52 C51 C50 119.88(18) . . ?
C55 C54 C53 120.12(19) . . ?
C11 C10 C9 120.8(2) . . ?
C30 C31 C32 117.40(18) . . ?
C75 C74 C73 117.66(18) . . ?
C2 C3 C7 120.56(19) . . ?
C10 C9 C8 121.23(19) . . ?
C5 C4 C2 121.1(2) . . ?
C29 C30 C31 120.16(18) . . ?
C76 C75 C74 119.80(18) . . ?

_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 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.680
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_cd-block
_database_code_depnum_ccdc_archive 'CCDC 2026864'
loop_
_audit_author_name
_audit_author_address
'Le Tian Zhang'
;Nankai University
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 Cd N4 O9'
_chemical_formula_sum            'C38 H22 Cd N4 O9'
_chemical_formula_weight         790.99
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.6379(2)
_cell_length_b                   11.34820(10)
_cell_length_c                   28.6405(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6057.66(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11301
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.0550
_cell_measurement_theta_min      4.7590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.522
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00   9.00   0.50    0.50    --    0.00  57.00  30.00   88
  2  ω    -17.00  36.00   0.50    0.50    --    0.00 -57.00 -60.00  106
  3  ω    -89.00 -27.00   0.50    0.50    --    0.00 -57.00 -60.00  124
  4  ω     17.00 139.00   0.50    0.50    --   98.20 -45.00-180.00  244
  5  ω      9.00 102.00   0.50    0.50    --   98.20 -61.00   0.00  186
  6  ω     10.00  96.00   0.50    0.50    --   98.20 -82.00   0.00  172
  7  ω     99.00 128.00   0.50    0.50    --   98.20 -45.00 -60.00   58
  8  ω     11.00  36.00   0.50    0.50    --   98.20 -45.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0471201000
_diffrn_orient_matrix_UB_12      0.0245476000
_diffrn_orient_matrix_UB_13      0.0431032000
_diffrn_orient_matrix_UB_21      0.0607836000
_diffrn_orient_matrix_UB_22      0.0437913000
_diffrn_orient_matrix_UB_23      -0.0320276000
_diffrn_orient_matrix_UB_31      -0.0303635000
_diffrn_orient_matrix_UB_32      0.1261297000
_diffrn_orient_matrix_UB_33      0.0027638000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5569
_reflns_number_total             5919
_reflns_odcompleteness_completeness 99.62
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+5.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C11(H11), C12(H12), C16(H16), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.73649(2) 0.25267(2) 0.21916(2) 0.01739(6) Uani 1 1 d . . . . .
O1 O 0.60984(8) 0.31083(12) 0.38736(5) 0.0210(3) Uani 1 1 d . . . . .
O2 O 0.53810(8) 0.65910(12) 0.32381(5) 0.0232(3) Uani 1 1 d . . . . .
O3 O 0.58692(8) 0.55531(12) 0.61137(5) 0.0209(3) Uani 1 1 d . . . . .
O4 O 0.51895(8) 0.90702(12) 0.55015(5) 0.0229(3) Uani 1 1 d . . . . .
O5 O 0.80228(8) 0.37003(13) 0.27411(5) 0.0234(3) Uani 1 1 d . . . . .
O6 O 0.77298(9) 0.19248(13) 0.29947(5) 0.0260(3) Uani 1 1 d . . . . .
O7 O 0.81809(9) 0.73425(12) 0.63966(5) 0.0238(3) Uani 1 1 d . . . . .
O8 O 0.75788(8) 0.58136(13) 0.66644(5) 0.0231(3) Uani 1 1 d . . . . .
O9 O 0.67899(8) 0.07203(12) 0.21828(5) 0.0236(3) Uani 1 1 d . . . . .
H9A H 0.6784 0.0437 0.2457 0.028 Uiso 1 1 d R . . . .
H9B H 0.7024 0.0249 0.2010 0.028 Uiso 1 1 d R . . . .
N1 N 0.63156(9) 0.33133(14) 0.24975(6) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.57252(9) 0.48487(14) 0.35565(5) 0.0166(3) Uani 1 1 d . . . . .
N3 N 0.56312(9) 0.73619(13) 0.58005(6) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.65565(9) 0.81327(14) 0.68801(6) 0.0192(3) Uani 1 1 d . . . . .
C1 C 0.56858(12) 0.31324(18) 0.22832(7) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.5682 0.2715 0.2004 0.025 Uiso 1 1 calc R . . . .
C2 C 0.50391(12) 0.35395(18) 0.24596(7) 0.0211(4) Uani 1 1 d . . . . .
H2 H 0.4615 0.3418 0.2296 0.025 Uiso 1 1 calc R . . . .
C3 C 0.50327(11) 0.41305(17) 0.28840(7) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.4607 0.4402 0.3014 0.023 Uiso 1 1 calc R . . . .
C4 C 0.56840(11) 0.43000(16) 0.31054(6) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.63119(11) 0.39053(18) 0.29024(7) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.6746 0.4055 0.3051 0.023 Uiso 1 1 calc R . . . .
C6 C 0.55205(10) 0.60410(17) 0.35887(7) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.54840(10) 0.65528(16) 0.40629(6) 0.0154(4) Uani 1 1 d . . . . .
C8 C 0.56944(10) 0.58689(16) 0.44516(6) 0.0145(4) Uani 1 1 d . . . . .
C9 C 0.59272(10) 0.46901(16) 0.43987(6) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.59350(10) 0.41334(17) 0.39322(6) 0.0167(4) Uani 1 1 d . . . . .
C11 C 0.52487(11) 0.76946(17) 0.41251(7) 0.0179(4) Uani 1 1 d . . . . .
H11 H 0.5107 0.8138 0.3868 0.022 Uiso 1 1 calc R . . . .
C12 C 0.52215(11) 0.81926(17) 0.45739(7) 0.0179(4) Uani 1 1 d . . . . .
H12 H 0.5069 0.8967 0.4612 0.021 Uiso 1 1 calc R . . . .
C13 C 0.54202(11) 0.75379(15) 0.49563(7) 0.0152(4) Uani 1 1 d . . . . .
C14 C 0.56583(10) 0.63639(16) 0.49021(6) 0.0146(4) Uani 1 1 d . . . . .
C15 C 0.58409(10) 0.56603(16) 0.52901(6) 0.0144(4) Uani 1 1 d . . . . .
C16 C 0.60642(11) 0.45102(16) 0.52333(6) 0.0163(4) Uani 1 1 d . . . . .
H16 H 0.6180 0.4055 0.5493 0.020 Uiso 1 1 calc R . . . .
C17 C 0.61158(10) 0.40307(16) 0.47843(7) 0.0169(4) Uani 1 1 d . . . . .
H17 H 0.6279 0.3262 0.4746 0.020 Uiso 1 1 calc R . . . .
C18 C 0.53966(10) 0.80757(16) 0.54288(7) 0.0161(4) Uani 1 1 d . . . . .
C19 C 0.57871(10) 0.61480(16) 0.57666(6) 0.0157(4) Uani 1 1 d . . . . .
C20 C 0.57239(11) 0.78877(16) 0.62539(7) 0.0168(4) Uani 1 1 d . . . . .
C21 C 0.63980(11) 0.77737(17) 0.64490(7) 0.0178(4) Uani 1 1 d . . . . .
H21 H 0.6759 0.7430 0.6271 0.021 Uiso 1 1 calc R . . . .
C22 C 0.51847(11) 0.84429(17) 0.64996(7) 0.0212(4) Uani 1 1 d . . . . .
H22 H 0.4730 0.8547 0.6372 0.025 Uiso 1 1 calc R . . . .
C23 C 0.53507(12) 0.88398(18) 0.69447(7) 0.0241(4) Uani 1 1 d . . . . .
H23 H 0.5005 0.9228 0.7122 0.029 Uiso 1 1 calc R . . . .
C24 C 0.60302(12) 0.86582(18) 0.71248(7) 0.0229(4) Uani 1 1 d . . . . .
H24 H 0.6127 0.8910 0.7427 0.027 Uiso 1 1 calc R . . . .
C25 C 0.79388(11) 0.29628(18) 0.30691(7) 0.0205(4) Uani 1 1 d . . . . .
C26 C 0.80342(11) 0.33808(17) 0.35645(7) 0.0184(4) Uani 1 1 d . . . . .
C27 C 0.82233(12) 0.45457(18) 0.36583(7) 0.0229(4) Uani 1 1 d . . . . .
H27 H 0.8325 0.5056 0.3413 0.028 Uiso 1 1 calc R . . . .
C28 C 0.82601(11) 0.49477(17) 0.41145(7) 0.0209(4) Uani 1 1 d . . . . .
H28 H 0.8392 0.5726 0.4170 0.025 Uiso 1 1 calc R . . . .
C29 C 0.81043(10) 0.42118(17) 0.44949(6) 0.0172(4) Uani 1 1 d . . . . .
C30 C 0.79174(11) 0.30380(17) 0.43950(7) 0.0182(4) Uani 1 1 d . . . . .
H30 H 0.7813 0.2524 0.4639 0.022 Uiso 1 1 calc R . . . .
C31 C 0.78874(11) 0.26373(17) 0.39384(7) 0.0186(4) Uani 1 1 d . . . . .
H31 H 0.7767 0.1856 0.3881 0.022 Uiso 1 1 calc R . . . .
C32 C 0.81135(10) 0.46830(17) 0.49810(6) 0.0165(4) Uani 1 1 d . . . . .
C33 C 0.84698(11) 0.57379(17) 0.50876(7) 0.0200(4) Uani 1 1 d . . . . .
H33 H 0.8743 0.6107 0.4859 0.024 Uiso 1 1 calc R . . . .
C34 C 0.84218(11) 0.62400(17) 0.55278(7) 0.0205(4) Uani 1 1 d . . . . .
H34 H 0.8660 0.6944 0.5588 0.025 Uiso 1 1 calc R . . . .
C35 C 0.80226(11) 0.57079(17) 0.58815(7) 0.0182(4) Uani 1 1 d . . . . .
C36 C 0.76982(11) 0.46290(18) 0.57887(7) 0.0190(4) Uani 1 1 d . . . . .
H36 H 0.7446 0.4242 0.6023 0.023 Uiso 1 1 calc R . . . .
C37 C 0.77485(11) 0.41260(18) 0.53466(7) 0.0186(4) Uani 1 1 d . . . . .
H37 H 0.7533 0.3399 0.5293 0.022 Uiso 1 1 calc R . . . .
C38 C 0.79326(11) 0.63208(17) 0.63456(7) 0.0195(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
Cd1 O5 2.3989(14) . ?
Cd1 O6 2.4939(15) . ?
Cd1 O7 2.4982(15) 2_664 ?
Cd1 O8 2.4161(14) 2_664 ?
Cd1 O9 2.3133(15) . ?
Cd1 N1 2.3214(17) . ?
Cd1 N4 2.3231(17) 2_664 ?
O1 C10 1.214(2) . ?
O2 C6 1.210(2) . ?
O3 C19 1.211(2) . ?
O4 C18 1.211(2) . ?
O5 C25 1.268(2) . ?
O6 C25 1.259(3) . ?
O7 Cd1 2.4981(15) 2_665 ?
O7 C38 1.257(2) . ?
O8 Cd1 2.4161(14) 2_665 ?
O8 C38 1.265(2) . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8500 . ?
N1 C1 1.340(3) . ?
N1 C5 1.340(2) . ?
N2 C4 1.436(2) . ?
N2 C6 1.409(2) . ?
N2 C10 1.404(2) . ?
N3 C18 1.407(2) . ?
N3 C19 1.411(2) . ?
N3 C20 1.440(2) . ?
N4 Cd1 2.3231(17) 2_665 ?
N4 C21 1.333(2) . ?
N4 C24 1.345(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.479(3) . ?
C7 C8 1.413(3) . ?
C7 C11 1.379(3) . ?
C8 C9 1.415(3) . ?
C8 C14 1.409(3) . ?
C9 C10 1.478(2) . ?
C9 C17 1.379(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.405(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(3) . ?
C13 C14 1.413(2) . ?
C13 C18 1.485(3) . ?
C14 C15 1.410(2) . ?
C15 C16 1.380(3) . ?
C15 C19 1.476(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(3) . ?
C17 H17 0.9300 . ?
C20 C21 1.381(3) . ?
C20 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.506(3) . ?
C26 C27 1.394(3) . ?
C26 C31 1.391(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.403(3) . ?
C29 C30 1.406(3) . ?
C29 C32 1.492(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(3) . ?
C32 C37 1.400(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(3) . ?
C35 C36 1.391(3) . ?
C35 C38 1.510(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9300 . ?

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
O5 Cd1 O6 53.67(5) . . ?
O5 Cd1 O7 140.63(5) . 2_664 ?
O5 Cd1 O8 87.42(5) . 2_664 ?
O6 Cd1 O7 165.45(5) . 2_664 ?
O8 Cd1 O6 141.07(5) 2_664 . ?
O8 Cd1 O7 53.26(5) 2_664 2_664 ?
O9 Cd1 O5 137.39(5) . . ?
O9 Cd1 O6 83.90(5) . . ?
O9 Cd1 O7 81.61(5) . 2_664 ?
O9 Cd1 O8 134.76(5) . 2_664 ?
O9 Cd1 N1 87.40(6) . . ?
O9 Cd1 N4 96.39(5) . 2_664 ?
N1 Cd1 O5 88.25(5) . . ?
N1 Cd1 O6 89.25(5) . . ?
N1 Cd1 O7 88.75(6) . 2_664 ?
N1 Cd1 O8 88.43(5) . 2_664 ?
N1 Cd1 N4 176.17(6) . 2_664 ?
N4 Cd1 O5 89.34(5) 2_664 . ?
N4 Cd1 O6 91.71(5) 2_664 . ?
N4 Cd1 O7 91.23(5) 2_664 2_664 ?
N4 Cd1 O8 88.49(5) 2_664 2_664 ?
C25 O5 Cd1 93.24(12) . . ?
C25 O6 Cd1 89.10(12) . . ?
C38 O7 Cd1 90.62(12) . 2_665 ?
C38 O8 Cd1 94.23(12) . 2_665 ?
Cd1 O9 H9A 109.4 . . ?
Cd1 O9 H9B 109.0 . . ?
H9A O9 H9B 108.0 . . ?
C1 N1 Cd1 120.40(13) . . ?
C5 N1 Cd1 121.57(14) . . ?
C5 N1 C1 117.93(18) . . ?
C6 N2 C4 117.44(15) . . ?
C10 N2 C4 117.00(15) . . ?
C10 N2 C6 125.49(16) . . ?
C18 N3 C19 125.02(16) . . ?
C18 N3 C20 118.76(15) . . ?
C19 N3 C20 116.22(15) . . ?
C21 N4 Cd1 116.68(13) . 2_665 ?
C21 N4 C24 117.14(18) . . ?
C24 N4 Cd1 125.03(13) . 2_665 ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.92(18) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.19(19) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.45(19) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 N2 121.31(17) . . ?
C5 C4 N2 118.28(17) . . ?
C5 C4 C3 120.37(18) . . ?
N1 C5 C4 122.07(19) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
O2 C6 N2 119.94(17) . . ?
O2 C6 C7 123.33(17) . . ?
N2 C6 C7 116.73(16) . . ?
C8 C7 C6 119.69(16) . . ?
C11 C7 C6 120.14(17) . . ?
C11 C7 C8 120.17(17) . . ?
C7 C8 C9 121.35(17) . . ?
C14 C8 C7 119.31(17) . . ?
C14 C8 C9 119.33(17) . . ?
C8 C9 C10 120.27(17) . . ?
C17 C9 C8 120.36(17) . . ?
C17 C9 C10 119.29(17) . . ?
O1 C10 N2 121.19(17) . . ?
O1 C10 C9 122.49(17) . . ?
N2 C10 C9 116.31(16) . . ?
C7 C11 H11 119.8 . . ?
C7 C11 C12 120.49(18) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.13(17) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.45(18) . . ?
C12 C13 C18 119.74(16) . . ?
C14 C13 C18 119.81(17) . . ?
C8 C14 C13 119.45(17) . . ?
C8 C14 C15 118.98(16) . . ?
C15 C14 C13 121.54(17) . . ?
C14 C15 C19 120.00(17) . . ?
C16 C15 C14 121.03(17) . . ?
C16 C15 C19 118.96(16) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.79(17) . . ?
C17 C16 H16 120.1 . . ?
C9 C17 C16 120.47(17) . . ?
C9 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O4 C18 N3 120.36(17) . . ?
O4 C18 C13 123.31(17) . . ?
N3 C18 C13 116.33(16) . . ?
O3 C19 N3 120.90(17) . . ?
O3 C19 C15 122.77(17) . . ?
N3 C19 C15 116.33(16) . . ?
C21 C20 N3 115.80(17) . . ?
C22 C20 N3 124.21(18) . . ?
C22 C20 C21 119.95(18) . . ?
N4 C21 C20 123.20(19) . . ?
N4 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C20 C22 H22 121.5 . . ?
C20 C22 C23 117.06(19) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.90(19) . . ?
C24 C23 H23 120.1 . . ?
N4 C24 C23 122.67(18) . . ?
N4 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
O5 C25 C26 118.39(18) . . ?
O6 C25 O5 122.03(18) . . ?
O6 C25 C26 119.38(18) . . ?
C27 C26 C25 120.66(18) . . ?
C31 C26 C25 120.74(18) . . ?
C31 C26 C27 118.46(18) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.43(19) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.73(18) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 117.21(17) . . ?
C28 C29 C32 120.60(17) . . ?
C30 C29 C32 122.16(17) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.85(18) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.32(18) . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C29 120.97(17) . . ?
C37 C32 C29 122.06(17) . . ?
C37 C32 C33 116.93(17) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.20(18) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.13(19) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C38 119.96(18) . . ?
C36 C35 C34 118.32(18) . . ?
C36 C35 C38 121.70(18) . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.35(18) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.1 . . ?
C36 C37 C32 121.87(19) . . ?
C36 C37 H37 119.1 . . ?
O7 C38 O8 121.86(18) . . ?
O7 C38 C35 119.11(18) . . ?
O8 C38 C35 118.94(18) . . ?

_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 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.764
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
