# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ls-557-zn-bpa_auto
_database_code_depnum_ccdc_archive 'CCDC 2233885'
loop_
_audit_author_name
_audit_author_address
'Guimei Huang'
;Guangxi Normal University 
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2022-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H34 N5 O7 Zn1.5'
_chemical_formula_sum            'C45 H34 N5 O7 Zn1.50'
_chemical_formula_weight         854.82
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.7507(2)
_cell_length_b                   20.1161(3)
_cell_length_c                   23.6396(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.5950(10)
_cell_angle_gamma                90
_cell_volume                     7939.97(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3990
_cell_measurement_theta_min      3.7280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31923
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.864
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  62.00   1.00   50.00    --   17.69 -19.00-120.00  117
  2  ω     39.00  94.00   1.00   50.00    --   17.69 178.00-150.00   55
  3  ω    -42.00  10.00   1.00   50.00    --  -19.65 -77.00  30.00   52
  4  ω    -96.00 -37.00   1.00   50.00    --  -19.65 178.00-120.00   59
  5  ω    -42.00 -17.00   1.00   50.00    --  -19.65 -77.00 150.00   25
  6  ω    -88.00   2.00   1.00   50.00    --  -19.65 -57.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0140099000
_diffrn_orient_matrix_UB_12      -0.0318799000
_diffrn_orient_matrix_UB_13      -0.0089705000
_diffrn_orient_matrix_UB_21      -0.0395793000
_diffrn_orient_matrix_UB_22      0.0093797000
_diffrn_orient_matrix_UB_23      0.0051590000
_diffrn_orient_matrix_UB_31      -0.0063863000
_diffrn_orient_matrix_UB_32      0.0118235000
_diffrn_orient_matrix_UB_33      -0.0282647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7209
_reflns_number_total             9369
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.063
_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)+(0.0399P)²+15.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn01-H00A \\sim Zn01-H00B
 with sigma of 0.02
3.a Free rotating group:
 O007(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01C(H01D,H01E)
3.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C01A(H01C), C01D(H01F),
 C01E(H01G), C01F(H01H), C01G(H01I), C01H(H01J), C01I(H01K), C01J(H01L),
 C01K(H01M), C01L(H01N), C01M(H01O), C01N(H01P)
;
_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
Zn01 Zn 0.65547(2) 0.42054(2) 0.39171(2) 0.03289(9) Uani 1 1 d D . . . .
Zn02 Zn 0.000000 0.75221(2) 0.250000 0.03864(12) Uani 1 2 d S T P . .
O003 O 0.34602(12) 0.67386(10) 0.58505(8) 0.0391(4) Uani 1 1 d . . . . .
O004 O 0.72874(12) 0.49093(10) 0.42045(8) 0.0403(5) Uani 1 1 d . . . . .
O005 O 0.38499(14) 0.61035(10) 0.51768(8) 0.0466(5) Uani 1 1 d . . . . .
O006 O 0.10712(12) 0.83643(10) 0.23563(8) 0.0437(5) Uani 1 1 d . . . . .
O007 O 0.68286(13) 0.41555(13) 0.31009(9) 0.0525(6) Uani 1 1 d G . . . .
H00A H 0.671548 0.380336 0.291224 0.079 Uiso 1 1 d DG U . . .
H00B H 0.731456 0.423440 0.304536 0.079 Uiso 1 1 d DG U . . .
O008 O 0.03012(12) 0.77953(11) 0.17432(9) 0.0492(5) Uani 1 1 d . . . . .
N009 N 0.54786(13) 0.46756(11) 0.37587(9) 0.0311(5) Uani 1 1 d . . . . .
O00A O 0.81165(13) 0.47838(11) 0.35236(10) 0.0525(6) Uani 1 1 d . . . . .
N00B N 0.09164(14) 0.68640(12) 0.27394(10) 0.0392(5) Uani 1 1 d . . . . .
N00C N 0.44892(15) 0.77060(12) 0.36048(10) 0.0420(6) Uani 1 1 d . . . . .
N00D N 0.32968(16) 0.56939(14) 0.35174(11) 0.0498(7) Uani 1 1 d . . . . .
N00E N 0.29385(16) 0.56571(14) 0.30508(12) 0.0524(7) Uani 1 1 d . . . . .
C00F C 0.36870(15) 0.66646(14) 0.53506(11) 0.0323(6) Uani 1 1 d . . . . .
C00G C 0.37313(14) 0.72672(13) 0.49823(11) 0.0304(5) Uani 1 1 d . . . . .
C00H C 0.40921(15) 0.72135(13) 0.44783(11) 0.0325(6) Uani 1 1 d . . . . .
H00H H 0.432799 0.681327 0.438686 0.039 Uiso 1 1 calc R U . . .
C00I C 0.38730(15) 0.83726(14) 0.27875(11) 0.0345(6) Uani 1 1 d . . . . .
C00J C 0.72215(16) 0.65141(13) 0.39488(12) 0.0345(6) Uani 1 1 d . . . . .
C00K C 0.60143(17) 0.63908(14) 0.33274(12) 0.0393(6) Uani 1 1 d . . . . .
H00K H 0.573858 0.616922 0.302668 0.047 Uiso 1 1 calc R U . . .
C00L C 0.12982(17) 0.84458(13) 0.13622(11) 0.0347(6) Uani 1 1 d . . . . .
C00M C 0.56404(16) 0.69056(14) 0.35930(11) 0.0354(6) Uani 1 1 d . . . . .
C00N C 0.40269(16) 0.53166(14) 0.35765(12) 0.0363(6) Uani 1 1 d . . . . .
C00O C 0.78806(16) 0.50794(13) 0.39365(12) 0.0351(6) Uani 1 1 d . . . . .
C00P C 0.08813(16) 0.81874(14) 0.18566(11) 0.0359(6) Uani 1 1 d . . . . .
C00Q C 0.26850(16) 0.85552(14) 0.18898(11) 0.0342(6) Uani 1 1 d . . . . .
C00R C 0.67878(17) 0.62002(14) 0.35003(12) 0.0377(6) Uani 1 1 d . . . . .
H00R H 0.702299 0.585441 0.331220 0.045 Uiso 1 1 calc R U . . .
C00S C 0.41085(15) 0.77514(14) 0.41029(11) 0.0340(6) Uani 1 1 d . . . . .
C00T C 0.50402(16) 0.46272(14) 0.32602(11) 0.0347(6) Uani 1 1 d . . . . .
H00T H 0.523636 0.437014 0.297520 0.042 Uiso 1 1 calc R U . . .
C00U C 0.33893(16) 0.78595(14) 0.51337(12) 0.0375(6) Uani 1 1 d . . . . .
H00U H 0.316061 0.789942 0.547779 0.045 Uiso 1 1 calc R U . . .
C00V C 0.37328(17) 0.83376(14) 0.42539(12) 0.0397(6) Uani 1 1 d . . . . .
H00V H 0.371122 0.869747 0.400617 0.048 Uiso 1 1 calc R U . . .
C00W C 0.20964(17) 0.86440(14) 0.13882(11) 0.0371(6) Uani 1 1 d . . . . .
C00X C 0.44606(18) 0.53633(14) 0.40958(12) 0.0413(7) Uani 1 1 d . . . . .
H00X H 0.426931 0.560804 0.439007 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.68411(18) 0.70353(15) 0.42076(12) 0.0424(7) Uani 1 1 d . . . . .
H00Y H 0.711587 0.726076 0.450661 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.32071(17) 0.90621(14) 0.20639(12) 0.0387(6) Uani 1 1 d . . . . .
H00Z H 0.316308 0.947096 0.188049 0.046 Uiso 1 1 calc R U . . .
C010 C 0.08188(19) 0.85117(15) 0.08523(12) 0.0426(7) Uani 1 1 d . . . . .
H010 H 0.029149 0.836330 0.083258 0.051 Uiso 1 1 calc R U . . .
C011 C 0.22390(17) 0.60678(15) 0.29787(13) 0.0426(7) Uani 1 1 d . . . . .
C012 C 0.43155(17) 0.49392(14) 0.31510(12) 0.0382(6) Uani 1 1 d . . . . .
H012 H 0.402745 0.489723 0.279983 0.046 Uiso 1 1 calc R U . . .
C013 C 0.37929(16) 0.89746(14) 0.25044(12) 0.0369(6) Uani 1 1 d . . . . .
H013 H 0.413639 0.932373 0.261144 0.044 Uiso 1 1 calc R U . . .
C014 C 0.51821(18) 0.50388(14) 0.41666(12) 0.0396(6) Uani 1 1 d . . . . .
H014 H 0.547916 0.507327 0.451493 0.048 Uiso 1 1 calc R U . . .
C015 C 0.33465(17) 0.78696(15) 0.26197(13) 0.0425(7) Uani 1 1 d . . . . .
H015 H 0.338351 0.746438 0.280932 0.051 Uiso 1 1 calc R U . . .
C016 C 0.27657(17) 0.79535(15) 0.21767(12) 0.0400(6) Uani 1 1 d . . . . .
H016 H 0.242478 0.760281 0.206931 0.048 Uiso 1 1 calc R U . . .
C017 C 0.60667(18) 0.72278(15) 0.40333(13) 0.0430(7) Uani 1 1 d . . . . .
H017 H 0.583218 0.757845 0.421560 0.052 Uiso 1 1 calc R U . . .
C018 C 0.80567(17) 0.63298(14) 0.41459(13) 0.0390(6) Uani 1 1 d . . . . .
C019 C 0.45628(17) 0.82781(16) 0.32420(12) 0.0439(7) Uani 1 1 d . . . . .
H01A H 0.505681 0.823827 0.305688 0.053 Uiso 1 1 calc R U . . .
H01B H 0.460481 0.867352 0.347741 0.053 Uiso 1 1 calc R U . . .
C01A C 0.33935(17) 0.83916(14) 0.47639(13) 0.0413(7) Uani 1 1 d . . . . .
H01C H 0.316367 0.879239 0.486094 0.050 Uiso 1 1 calc R U . . .
C01B C 0.83521(17) 0.56800(15) 0.41437(14) 0.0440(7) Uani 1 1 d . . . . .
C01C C 0.47819(17) 0.70794(16) 0.34030(12) 0.0421(7) Uani 1 1 d . . . . .
H01D H 0.472671 0.708507 0.299138 0.050 Uiso 1 1 calc R U . . .
H01E H 0.443979 0.672750 0.352607 0.050 Uiso 1 1 calc R U . . .
C01D C 0.20955(19) 0.66030(17) 0.33263(13) 0.0495(8) Uani 1 1 d . . . . .
H01F H 0.244508 0.670177 0.364067 0.059 Uiso 1 1 calc R U . . .
C01E C 0.10675(18) 0.63486(16) 0.24083(13) 0.0459(7) Uani 1 1 d . . . . .
H01G H 0.071572 0.626482 0.209172 0.055 Uiso 1 1 calc R U . . .
C01F C 0.14231(19) 0.69852(16) 0.31955(14) 0.0495(8) Uani 1 1 d . . . . .
H01H H 0.131750 0.733897 0.343152 0.059 Uiso 1 1 calc R U . . .
C01G C 0.17161(18) 0.59361(16) 0.25116(13) 0.0469(7) Uani 1 1 d . . . . .
H01I H 0.180004 0.557881 0.227389 0.056 Uiso 1 1 calc R U . . .
C01H C 0.2380(2) 0.89279(18) 0.09003(12) 0.0522(8) Uani 1 1 d . . . . .
H01J H 0.291023 0.906831 0.091021 0.063 Uiso 1 1 calc R U . . .
C01I C 0.1111(2) 0.87909(17) 0.03805(13) 0.0538(9) Uani 1 1 d . . . . .
H01K H 0.078224 0.883504 0.004661 0.065 Uiso 1 1 calc R U . . .
C01J C 0.8584(2) 0.68318(17) 0.43394(17) 0.0619(10) Uani 1 1 d . . . . .
H01L H 0.840178 0.726850 0.433926 0.074 Uiso 1 1 calc R U . . .
C01K C 0.1889(2) 0.9004(2) 0.04041(13) 0.0607(10) Uani 1 1 d . . . . .
H01M H 0.208831 0.919936 0.008775 0.073 Uiso 1 1 calc R U . . .
C01L C 0.9144(2) 0.5555(2) 0.4327(2) 0.0800(14) Uani 1 1 d . . . . .
H01N H 0.933888 0.512264 0.431995 0.096 Uiso 1 1 calc R U . . .
C01M C 0.9365(2) 0.6701(2) 0.4530(2) 0.0902(16) Uani 1 1 d . . . . .
H01O H 0.969963 0.704409 0.466558 0.108 Uiso 1 1 calc R U . . .
C01N C 0.9649(2) 0.6062(2) 0.4521(3) 0.107(2) Uani 1 1 d . . . . .
H01P H 1.017879 0.597135 0.464468 0.128 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O003 1.9775(19) 5_666 ?
Zn01 O004 1.9595(19) . ?
Zn01 O005 2.3805(19) 5_666 ?
Zn01 O007 2.021(2) . ?
Zn01 N009 2.043(2) . ?
Zn01 C00F 2.517(3) 5_666 ?
Zn02 O008 1.975(2) . ?
Zn02 O008 1.975(2) 2 ?
Zn02 N00B 2.071(2) 2 ?
Zn02 N00B 2.071(2) . ?
Zn02 C00P 2.577(3) 2 ?
Zn02 C00P 2.577(3) . ?
O003 C00F 1.279(3) . ?
O004 C00O 1.268(3) . ?
O005 C00F 1.239(3) . ?
O006 C00P 1.250(3) . ?
O007 H00A 0.8503 . ?
O007 H00B 0.8499 . ?
O008 C00P 1.263(3) . ?
N009 C00T 1.341(3) . ?
N009 C014 1.337(3) . ?
O00A C00O 1.235(3) . ?
N00B C01E 1.335(4) . ?
N00B C01F 1.340(4) . ?
N00C C00S 1.386(3) . ?
N00C C019 1.446(4) . ?
N00C C01C 1.447(4) . ?
N00D N00E 1.215(3) . ?
N00D C00N 1.437(4) . ?
N00E C011 1.433(4) . ?
C00F C00G 1.498(4) . ?
C00G C00H 1.383(4) . ?
C00G C00U 1.382(4) . ?
C00H H00H 0.9300 . ?
C00H C00S 1.401(4) . ?
C00I C013 1.385(4) . ?
C00I C015 1.379(4) . ?
C00I C019 1.525(4) . ?
C00J C00R 1.388(4) . ?
C00J C00Y 1.394(4) . ?
C00J C018 1.486(4) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.386(4) . ?
C00K C00R 1.381(4) . ?
C00L C00P 1.502(4) . ?
C00L C00W 1.392(4) . ?
C00L C010 1.400(4) . ?
C00M C017 1.376(4) . ?
C00M C01C 1.513(4) . ?
C00N C00X 1.379(4) . ?
C00N C012 1.378(4) . ?
C00O C01B 1.504(4) . ?
C00Q C00W 1.491(4) . ?
C00Q C00Z 1.384(4) . ?
C00Q C016 1.389(4) . ?
C00R H00R 0.9300 . ?
C00S C00V 1.396(4) . ?
C00T H00T 0.9300 . ?
C00T C012 1.373(4) . ?
C00U H00U 0.9300 . ?
C00U C01A 1.382(4) . ?
C00V H00V 0.9300 . ?
C00V C01A 1.378(4) . ?
C00W C01H 1.404(4) . ?
C00X H00X 0.9300 . ?
C00X C014 1.372(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C017 1.384(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.384(4) . ?
C010 H010 0.9300 . ?
C010 C01I 1.374(4) . ?
C011 C01D 1.387(4) . ?
C011 C01G 1.379(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C016 1.381(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 C01B 1.398(4) . ?
C018 C01J 1.394(4) . ?
C019 H01A 0.9700 . ?
C019 H01B 0.9700 . ?
C01A H01C 0.9300 . ?
C01B C01L 1.386(4) . ?
C01C H01D 0.9700 . ?
C01C H01E 0.9700 . ?
C01D H01F 0.9300 . ?
C01D C01F 1.378(4) . ?
C01E H01G 0.9300 . ?
C01E C01G 1.373(4) . ?
C01F H01H 0.9300 . ?
C01G H01I 0.9300 . ?
C01H H01J 0.9300 . ?
C01H C01K 1.386(5) . ?
C01I H01K 0.9300 . ?
C01I C01K 1.369(5) . ?
C01J H01L 0.9300 . ?
C01J C01M 1.375(5) . ?
C01K H01M 0.9300 . ?
C01L H01N 0.9300 . ?
C01L C01N 1.379(5) . ?
C01M H01O 0.9300 . ?
C01M C01N 1.370(6) . ?
C01N H01P 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
O003 Zn01 O005 59.23(7) 5_666 5_666 ?
O003 Zn01 O007 103.09(9) 5_666 . ?
O003 Zn01 N009 117.69(8) 5_666 . ?
O003 Zn01 C00F 30.11(8) 5_666 5_666 ?
O004 Zn01 O003 128.25(8) . 5_666 ?
O004 Zn01 O005 95.29(8) . 5_666 ?
O004 Zn01 O007 100.55(9) . . ?
O004 Zn01 N009 104.35(9) . . ?
O004 Zn01 C00F 113.25(8) . 5_666 ?
O005 Zn01 C00F 29.14(7) 5_666 5_666 ?
O007 Zn01 O005 161.59(9) . 5_666 ?
O007 Zn01 N009 96.45(9) . . ?
O007 Zn01 C00F 133.10(10) . 5_666 ?
N009 Zn01 O005 88.58(8) . 5_666 ?
N009 Zn01 C00F 105.05(8) . 5_666 ?
O008 Zn02 O008 147.69(14) . 2 ?
O008 Zn02 N00B 100.82(9) 2 2 ?
O008 Zn02 N00B 100.82(9) . . ?
O008 Zn02 N00B 99.67(9) . 2 ?
O008 Zn02 N00B 99.67(9) 2 . ?
O008 Zn02 C00P 28.50(8) 2 2 ?
O008 Zn02 C00P 28.50(8) . . ?
O008 Zn02 C00P 126.15(9) 2 . ?
O008 Zn02 C00P 126.15(9) . 2 ?
N00B Zn02 N00B 100.54(13) 2 . ?
N00B Zn02 C00P 92.64(9) 2 2 ?
N00B Zn02 C00P 128.14(9) 2 . ?
N00B Zn02 C00P 128.15(9) . 2 ?
N00B Zn02 C00P 92.64(9) . . ?
C00P Zn02 C00P 117.44(12) 2 . ?
C00F O003 Zn01 99.00(17) . 5_666 ?
C00O O004 Zn01 121.07(18) . . ?
C00F O005 Zn01 81.56(15) . 5_666 ?
Zn01 O007 H00A 118.9 . . ?
Zn01 O007 H00B 115.6 . . ?
H00A O007 H00B 104.5 . . ?
C00P O008 Zn02 103.26(17) . . ?
C00T N009 Zn01 122.71(18) . . ?
C014 N009 Zn01 119.60(18) . . ?
C014 N009 C00T 117.7(2) . . ?
C01E N00B Zn02 120.5(2) . . ?
C01E N00B C01F 118.4(3) . . ?
C01F N00B Zn02 120.7(2) . . ?
C00S N00C C019 121.2(2) . . ?
C00S N00C C01C 121.9(2) . . ?
C019 N00C C01C 116.8(2) . . ?
N00E N00D C00N 114.3(2) . . ?
N00D N00E C011 114.4(3) . . ?
O003 C00F Zn01 50.89(13) . 5_666 ?
O003 C00F C00G 118.4(2) . . ?
O005 C00F Zn01 69.30(15) . 5_666 ?
O005 C00F O003 120.1(2) . . ?
O005 C00F C00G 121.5(2) . . ?
C00G C00F Zn01 168.73(19) . 5_666 ?
C00H C00G C00F 118.9(2) . . ?
C00U C00G C00F 120.4(2) . . ?
C00U C00G C00H 120.6(3) . . ?
C00G C00H H00H 119.4 . . ?
C00G C00H C00S 121.2(2) . . ?
C00S C00H H00H 119.4 . . ?
C013 C00I C019 119.2(3) . . ?
C015 C00I C013 117.9(3) . . ?
C015 C00I C019 122.8(3) . . ?
C00R C00J C00Y 116.6(3) . . ?
C00R C00J C018 123.2(3) . . ?
C00Y C00J C018 120.1(3) . . ?
C00M C00K H00K 119.3 . . ?
C00R C00K H00K 119.3 . . ?
C00R C00K C00M 121.4(3) . . ?
C00W C00L C00P 124.7(2) . . ?
C00W C00L C010 119.6(3) . . ?
C010 C00L C00P 115.6(3) . . ?
C00K C00M C01C 119.4(3) . . ?
C017 C00M C00K 117.9(3) . . ?
C017 C00M C01C 122.6(3) . . ?
C00X C00N N00D 115.8(2) . . ?
C012 C00N N00D 124.4(3) . . ?
C012 C00N C00X 119.8(3) . . ?
O004 C00O C01B 117.8(3) . . ?
O00A C00O O004 125.4(3) . . ?
O00A C00O C01B 116.8(3) . . ?
O006 C00P Zn02 72.82(15) . . ?
O006 C00P O008 120.8(3) . . ?
O006 C00P C00L 122.5(3) . . ?
O008 C00P Zn02 48.24(14) . . ?
O008 C00P C00L 116.7(2) . . ?
C00L C00P Zn02 164.4(2) . . ?
C00Z C00Q C00W 120.7(2) . . ?
C00Z C00Q C016 117.5(3) . . ?
C016 C00Q C00W 121.7(3) . . ?
C00J C00R H00R 119.3 . . ?
C00K C00R C00J 121.4(3) . . ?
C00K C00R H00R 119.3 . . ?
N00C C00S C00H 121.4(2) . . ?
N00C C00S C00V 121.3(2) . . ?
C00V C00S C00H 117.3(2) . . ?
N009 C00T H00T 118.5 . . ?
N009 C00T C012 123.1(2) . . ?
C012 C00T H00T 118.5 . . ?
C00G C00U H00U 120.6 . . ?
C00G C00U C01A 118.7(3) . . ?
C01A C00U H00U 120.6 . . ?
C00S C00V H00V 119.5 . . ?
C01A C00V C00S 121.1(3) . . ?
C01A C00V H00V 119.5 . . ?
C00L C00W C00Q 124.9(2) . . ?
C00L C00W C01H 117.9(3) . . ?
C01H C00W C00Q 117.2(3) . . ?
C00N C00X H00X 120.9 . . ?
C014 C00X C00N 118.2(3) . . ?
C014 C00X H00X 120.9 . . ?
C00J C00Y H00Y 119.0 . . ?
C017 C00Y C00J 122.0(3) . . ?
C017 C00Y H00Y 119.0 . . ?
C00Q C00Z H00Z 119.2 . . ?
C013 C00Z C00Q 121.6(3) . . ?
C013 C00Z H00Z 119.2 . . ?
C00L C010 H010 119.3 . . ?
C01I C010 C00L 121.4(3) . . ?
C01I C010 H010 119.3 . . ?
C01D C011 N00E 123.8(3) . . ?
C01G C011 N00E 116.5(3) . . ?
C01G C011 C01D 119.6(3) . . ?
C00N C012 H012 120.9 . . ?
C00T C012 C00N 118.1(3) . . ?
C00T C012 H012 120.9 . . ?
C00I C013 H013 119.7 . . ?
C00Z C013 C00I 120.7(3) . . ?
C00Z C013 H013 119.7 . . ?
N009 C014 C00X 123.1(3) . . ?
N009 C014 H014 118.4 . . ?
C00X C014 H014 118.4 . . ?
C00I C015 H015 119.2 . . ?
C00I C015 C016 121.6(3) . . ?
C016 C015 H015 119.2 . . ?
C00Q C016 H016 119.6 . . ?
C015 C016 C00Q 120.8(3) . . ?
C015 C016 H016 119.6 . . ?
C00M C017 C00Y 120.7(3) . . ?
C00M C017 H017 119.7 . . ?
C00Y C017 H017 119.7 . . ?
C01B C018 C00J 123.8(2) . . ?
C01J C018 C00J 118.5(3) . . ?
C01J C018 C01B 117.6(3) . . ?
N00C C019 C00I 114.9(2) . . ?
N00C C019 H01A 108.5 . . ?
N00C C019 H01B 108.5 . . ?
C00I C019 H01A 108.5 . . ?
C00I C019 H01B 108.5 . . ?
H01A C019 H01B 107.5 . . ?
C00U C01A H01C 119.5 . . ?
C00V C01A C00U 121.0(3) . . ?
C00V C01A H01C 119.5 . . ?
C018 C01B C00O 125.1(3) . . ?
C01L C01B C00O 114.9(3) . . ?
C01L C01B C018 119.9(3) . . ?
N00C C01C C00M 116.3(3) . . ?
N00C C01C H01D 108.2 . . ?
N00C C01C H01E 108.2 . . ?
C00M C01C H01D 108.2 . . ?
C00M C01C H01E 108.2 . . ?
H01D C01C H01E 107.4 . . ?
C011 C01D H01F 120.7 . . ?
C01F C01D C011 118.5(3) . . ?
C01F C01D H01F 120.7 . . ?
N00B C01E H01G 118.3 . . ?
N00B C01E C01G 123.3(3) . . ?
C01G C01E H01G 118.3 . . ?
N00B C01F C01D 122.2(3) . . ?
N00B C01F H01H 118.9 . . ?
C01D C01F H01H 118.9 . . ?
C011 C01G H01I 121.0 . . ?
C01E C01G C011 118.0(3) . . ?
C01E C01G H01I 121.0 . . ?
C00W C01H H01J 119.2 . . ?
C01K C01H C00W 121.5(3) . . ?
C01K C01H H01J 119.2 . . ?
C010 C01I H01K 120.2 . . ?
C01K C01I C010 119.7(3) . . ?
C01K C01I H01K 120.2 . . ?
C018 C01J H01L 119.0 . . ?
C01M C01J C018 122.0(3) . . ?
C01M C01J H01L 119.0 . . ?
C01H C01K H01M 120.0 . . ?
C01I C01K C01H 119.9(3) . . ?
C01I C01K H01M 120.0 . . ?
C01B C01L H01N 119.5 . . ?
C01N C01L C01B 121.1(4) . . ?
C01N C01L H01N 119.5 . . ?
C01J C01M H01O 120.1 . . ?
C01N C01M C01J 119.8(3) . . ?
C01N C01M H01O 120.1 . . ?
C01L C01N H01P 120.2 . . ?
C01M C01N C01L 119.6(4) . . ?
C01M C01N H01P 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O003 C00F O005 -2.9(3) 5_666 . . . ?
Zn01 O003 C00F C00G 175.80(19) 5_666 . . . ?
Zn01 O004 C00O O00A -9.3(4) . . . . ?
Zn01 O004 C00O C01B 172.32(18) . . . . ?
Zn01 O005 C00F O003 2.4(2) 5_666 . . . ?
Zn01 O005 C00F C00G -176.3(2) 5_666 . . . ?
Zn01 N009 C00T C012 179.7(2) . . . . ?
Zn01 N009 C014 C00X -179.3(2) . . . . ?
Zn01 C00F C00G C00H -173.1(8) 5_666 . . . ?
Zn01 C00F C00G C00U 4.4(11) 5_666 . . . ?
Zn02 O008 C00P O006 -7.3(3) . . . . ?
Zn02 O008 C00P C00L 175.20(19) . . . . ?
Zn02 N00B C01E C01G 172.9(2) . . . . ?
Zn02 N00B C01F C01D -171.8(3) . . . . ?
O003 C00F C00G C00H 170.0(2) . . . . ?
O003 C00F C00G C00U -12.5(4) . . . . ?
O004 C00O C01B C018 -64.6(4) . . . . ?
O004 C00O C01B C01L 117.3(4) . . . . ?
O005 C00F C00G C00H -11.4(4) . . . . ?
O005 C00F C00G C00U 166.1(3) . . . . ?
N009 C00T C012 C00N -0.3(4) . . . . ?
O00A C00O C01B C018 116.8(3) . . . . ?
O00A C00O C01B C01L -61.3(4) . . . . ?
N00B C01E C01G C011 -0.6(5) . . . . ?
N00C C00S C00V C01A -176.4(3) . . . . ?
N00D N00E C011 C01D 18.4(5) . . . . ?
N00D N00E C011 C01G -165.8(3) . . . . ?
N00D C00N C00X C014 -176.9(3) . . . . ?
N00D C00N C012 C00T 177.2(3) . . . . ?
N00E N00D C00N C00X 178.2(3) . . . . ?
N00E N00D C00N C012 0.0(4) . . . . ?
N00E C011 C01D C01F 176.3(3) . . . . ?
N00E C011 C01G C01E -175.7(3) . . . . ?
C00F C00G C00H C00S 176.3(2) . . . . ?
C00F C00G C00U C01A -175.5(2) . . . . ?
C00G C00H C00S N00C 178.1(2) . . . . ?
C00G C00H C00S C00V -1.2(4) . . . . ?
C00G C00U C01A C00V -0.2(4) . . . . ?
C00H C00G C00U C01A 1.9(4) . . . . ?
C00H C00S C00V C01A 2.9(4) . . . . ?
C00I C015 C016 C00Q -1.0(4) . . . . ?
C00J C00Y C017 C00M 0.1(5) . . . . ?
C00J C018 C01B C00O 1.0(5) . . . . ?
C00J C018 C01B C01L 179.0(3) . . . . ?
C00J C018 C01J C01M 179.8(4) . . . . ?
C00K C00M C017 C00Y -0.8(4) . . . . ?
C00K C00M C01C N00C -166.6(2) . . . . ?
C00L C00W C01H C01K -0.7(5) . . . . ?
C00L C010 C01I C01K 0.7(5) . . . . ?
C00M C00K C00R C00J 0.3(4) . . . . ?
C00N N00D N00E C011 -176.0(3) . . . . ?
C00N C00X C014 N009 -0.7(4) . . . . ?
C00O C01B C01L C01N 179.1(5) . . . . ?
C00P C00L C00W C00Q 7.7(4) . . . . ?
C00P C00L C00W C01H -174.6(3) . . . . ?
C00P C00L C010 C01I 174.8(3) . . . . ?
C00Q C00W C01H C01K 177.1(3) . . . . ?
C00Q C00Z C013 C00I -0.2(4) . . . . ?
C00R C00J C00Y C017 0.8(4) . . . . ?
C00R C00J C018 C01B -34.9(4) . . . . ?
C00R C00J C018 C01J 144.3(3) . . . . ?
C00R C00K C00M C017 0.6(4) . . . . ?
C00R C00K C00M C01C -177.7(3) . . . . ?
C00S N00C C019 C00I -89.9(3) . . . . ?
C00S N00C C01C C00M -91.5(3) . . . . ?
C00S C00V C01A C00U -2.3(4) . . . . ?
C00T N009 C014 C00X -0.5(4) . . . . ?
C00U C00G C00H C00S -1.2(4) . . . . ?
C00W C00L C00P Zn02 -139.2(6) . . . . ?
C00W C00L C00P O006 29.9(4) . . . . ?
C00W C00L C00P O008 -152.6(3) . . . . ?
C00W C00L C010 C01I -2.4(4) . . . . ?
C00W C00Q C00Z C013 -175.6(2) . . . . ?
C00W C00Q C016 C015 176.2(3) . . . . ?
C00W C01H C01K C01I -0.9(6) . . . . ?
C00X C00N C012 C00T -0.9(4) . . . . ?
C00Y C00J C00R C00K -1.0(4) . . . . ?
C00Y C00J C018 C01B 146.6(3) . . . . ?
C00Y C00J C018 C01J -34.1(4) . . . . ?
C00Z C00Q C00W C00L -136.8(3) . . . . ?
C00Z C00Q C00W C01H 45.6(4) . . . . ?
C00Z C00Q C016 C015 0.1(4) . . . . ?
C010 C00L C00P Zn02 43.7(8) . . . . ?
C010 C00L C00P O006 -147.2(3) . . . . ?
C010 C00L C00P O008 30.3(4) . . . . ?
C010 C00L C00W C00Q -175.3(3) . . . . ?
C010 C00L C00W C01H 2.3(4) . . . . ?
C010 C01I C01K C01H 1.0(5) . . . . ?
C011 C01D C01F N00B -1.4(5) . . . . ?
C012 C00N C00X C014 1.4(4) . . . . ?
C013 C00I C015 C016 1.3(4) . . . . ?
C013 C00I C019 N00C 165.7(3) . . . . ?
C014 N009 C00T C012 1.0(4) . . . . ?
C015 C00I C013 C00Z -0.7(4) . . . . ?
C015 C00I C019 N00C -18.2(4) . . . . ?
C016 C00Q C00W C00L 47.3(4) . . . . ?
C016 C00Q C00W C01H -130.3(3) . . . . ?
C016 C00Q C00Z C013 0.5(4) . . . . ?
C017 C00M C01C N00C 15.2(4) . . . . ?
C018 C00J C00R C00K -179.5(3) . . . . ?
C018 C00J C00Y C017 179.3(3) . . . . ?
C018 C01B C01L C01N 0.9(7) . . . . ?
C018 C01J C01M C01N 1.5(8) . . . . ?
C019 N00C C00S C00H -174.8(3) . . . . ?
C019 N00C C00S C00V 4.5(4) . . . . ?
C019 N00C C01C C00M 92.6(3) . . . . ?
C019 C00I C013 C00Z 175.6(3) . . . . ?
C019 C00I C015 C016 -174.9(3) . . . . ?
C01B C018 C01J C01M -0.9(6) . . . . ?
C01B C01L C01N C01M -0.3(9) . . . . ?
C01C N00C C00S C00H 9.5(4) . . . . ?
C01C N00C C00S C00V -171.1(3) . . . . ?
C01C N00C C019 C00I 86.1(3) . . . . ?
C01C C00M C017 C00Y 177.5(3) . . . . ?
C01D C011 C01G C01E 0.3(5) . . . . ?
C01E N00B C01F C01D 1.0(5) . . . . ?
C01F N00B C01E C01G 0.0(5) . . . . ?
C01G C011 C01D C01F 0.7(5) . . . . ?
C01J C018 C01B C00O -178.3(3) . . . . ?
C01J C018 C01B C01L -0.3(5) . . . . ?
C01J C01M C01N C01L -0.9(9) . . . . ?

_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 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.611
####################################################################### 
# 
# 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_ls-557-cd-bpa_auto
_database_code_depnum_ccdc_archive 'CCDC 2233886'
loop_
_audit_author_name
_audit_author_address
'Guimei Huang'
;Guangxi Normal University 
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H64 Cd3 N10 O12'
_chemical_formula_sum            'C90 H48 Cd3 N10 O12'
_chemical_formula_weight         1798.58
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.6374(6)
_cell_length_b                   9.7433(2)
_cell_length_c                   29.7932(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.922(2)
_cell_angle_gamma                90
_cell_volume                     7731.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2000
_cell_measurement_theta_min      3.7430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.892
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  62.00   1.00   25.00    --   17.69 -19.00   0.00  117
  2  ω    -12.00  42.00   1.00   25.00    --   17.69  77.00  30.00   54
  3  ω    -55.00  43.00   1.00   25.00    --   17.69 -38.00 150.00   98
  4  ω    -42.00  10.00   1.00   25.00    --  -19.65 -77.00 120.00   52
  5  ω    -41.00  37.00   1.00   25.00    --  -19.65  57.00 -60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0070590000
_diffrn_orient_matrix_UB_12      0.0313433000
_diffrn_orient_matrix_UB_13      0.0204520000
_diffrn_orient_matrix_UB_21      -0.0067013000
_diffrn_orient_matrix_UB_22      0.0606316000
_diffrn_orient_matrix_UB_23      -0.0117896000
_diffrn_orient_matrix_UB_31      -0.0247839000
_diffrn_orient_matrix_UB_32      -0.0254287000
_diffrn_orient_matrix_UB_33      -0.0030472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7092
_reflns_number_total             9072
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+12.4399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C016(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C013(H013), C014(H014), C015(H015), C017(H017), C01C(H01E), C01F(H01F),
 C01G(H01G), C01K(H01K), C9(H9), C11(H11), C12(H12), C13(H13), C5(H5), C6(H6),
 C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_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
Cd01 Cd 0.250000 -0.09826(3) 1.000000 0.03491(8) Uani 1 2 d S T P . .
Cd02 Cd 0.37586(2) 0.45562(2) 0.55813(2) 0.03493(7) Uani 1 1 d . . . . .
O003 O 0.31230(7) 0.0635(2) 1.00165(7) 0.0404(5) Uani 1 1 d . . . . .
O004 O 0.56531(7) -0.1798(2) 0.90861(7) 0.0440(5) Uani 1 1 d . . . . .
O005 O 0.38892(8) 0.1260(3) 0.98591(8) 0.0521(6) Uani 1 1 d . . . . .
O006 O 0.34436(8) 0.5929(2) 0.60840(8) 0.0476(6) Uani 1 1 d . . . . .
O007 O 0.64223(8) -0.2518(3) 0.89918(9) 0.0567(7) Uani 1 1 d . . . . .
O008 O 0.26958(9) 0.6244(3) 0.57565(8) 0.0551(6) Uani 1 1 d . . . . .
N00A N 0.38485(9) 0.2085(3) 0.81782(9) 0.0449(7) Uani 1 1 d . . . . .
C00C C 0.34421(11) 0.1142(3) 0.97449(10) 0.0357(7) Uani 1 1 d . . . . .
C00D C 0.59652(11) -0.2570(3) 0.88988(10) 0.0367(7) Uani 1 1 d . . . . .
C00E C 0.51019(11) -0.1932(3) 0.82684(10) 0.0367(7) Uani 1 1 d . . . . .
C00F C 0.30097(12) 0.6404(3) 0.60671(10) 0.0372(7) Uani 1 1 d . . . . .
C00G C 0.57782(10) -0.3572(3) 0.85517(10) 0.0352(6) Uani 1 1 d . . . . .
C00H C 0.32793(10) 0.1579(3) 0.92898(10) 0.0353(6) Uani 1 1 d . . . . .
C00I C 0.32471(11) 0.5893(3) 0.70857(10) 0.0357(7) Uani 1 1 d . . . . .
C00J C 0.34996(10) 0.2009(3) 0.85193(10) 0.0356(7) Uani 1 1 d . . . . .
C00K C 0.53563(10) -0.3290(3) 0.82761(10) 0.0359(7) Uani 1 1 d . . . . .
C00L C 0.36360(10) 0.1664(3) 0.89557(10) 0.0361(7) Uani 1 1 d . . . . .
H00L H 0.397123 0.148643 0.902600 0.043 Uiso 1 1 calc R U . . .
C00M C 0.29890(10) 0.2265(3) 0.84290(10) 0.0383(7) Uani 1 1 d . . . . .
H00M H 0.288376 0.245786 0.813662 0.046 Uiso 1 1 calc R U . . .
C00N C 0.30245(11) 0.7176(3) 0.68993(10) 0.0369(7) Uani 1 1 d . . . . .
C00O C 0.30780(12) 0.4627(3) 0.69336(10) 0.0393(7) Uani 1 1 d . . . . .
H00O H 0.285832 0.459402 0.668801 0.047 Uiso 1 1 calc R U . . .
C00P C 0.32253(11) 0.3417(3) 0.71347(10) 0.0402(7) Uani 1 1 d . . . . .
H00P H 0.310776 0.258752 0.702008 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.35791(12) 0.5880(4) 0.74516(11) 0.0456(8) Uani 1 1 d . . . . .
H00Q H 0.370794 0.670502 0.755984 0.055 Uiso 1 1 calc R U . . .
C00R C 0.28643(11) 0.7329(3) 0.64511(11) 0.0384(7) Uani 1 1 d . . . . .
C00S C 0.51369(11) 0.0534(3) 0.82227(11) 0.0402(7) Uani 1 1 d . . . . .
H00S H 0.532590 0.133074 0.819530 0.048 Uiso 1 1 calc R U . . .
C00T C 0.46192(11) 0.0624(3) 0.82628(10) 0.0385(7) Uani 1 1 d . . . . .
C00U C 0.37215(12) 0.4663(4) 0.76577(11) 0.0463(8) Uani 1 1 d . . . . .
H00U H 0.394020 0.468789 0.790410 0.056 Uiso 1 1 calc R U . . .
C00V C 0.53735(11) -0.0724(3) 0.82230(11) 0.0390(7) Uani 1 1 d . . . . .
H00V H 0.572005 -0.076451 0.819245 0.047 Uiso 1 1 calc R U . . .
C00W C 0.45829(11) -0.1833(4) 0.82963(12) 0.0460(8) Uani 1 1 d . . . . .
H00W H 0.439165 -0.262880 0.831530 0.055 Uiso 1 1 calc R U . . .
C00X C 0.35448(11) 0.3417(3) 0.75042(10) 0.0393(7) Uani 1 1 d . . . . .
C00Y C 0.26414(11) 0.2235(3) 0.87664(11) 0.0411(7) Uani 1 1 d . . . . .
H00Y H 0.230902 0.246327 0.870148 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.27779(10) 0.1874(3) 0.91978(11) 0.0397(7) Uani 1 1 d . . . . .
H00Z H 0.254014 0.182827 0.942249 0.048 Uiso 1 1 calc R U . . .
C011 C 0.51958(12) -0.4307(3) 0.79765(11) 0.0453(8) Uani 1 1 d . . . . .
H011 H 0.491700 -0.414045 0.779259 0.054 Uiso 1 1 calc R U . . .
C012 C 0.43819(11) 0.2044(3) 0.82713(12) 0.0463(8) Uani 1 1 d . . . . .
H01A H 0.444422 0.244436 0.856500 0.056 Uiso 1 1 calc R U . . .
H01B H 0.454898 0.261548 0.805298 0.056 Uiso 1 1 calc R U . . .
C013 C 0.60248(12) -0.4828(3) 0.85074(12) 0.0470(8) Uani 1 1 d . . . . .
H013 H 0.631085 -0.500189 0.868125 0.056 Uiso 1 1 calc R U . . .
C014 C 0.54385(13) -0.5547(3) 0.79461(12) 0.0504(9) Uani 1 1 d . . . . .
H014 H 0.532125 -0.620762 0.774490 0.060 Uiso 1 1 calc R U . . .
C015 C 0.43463(11) -0.0568(4) 0.82963(12) 0.0467(8) Uani 1 1 d . . . . .
H015 H 0.399887 -0.052426 0.831918 0.056 Uiso 1 1 calc R U . . .
C016 C 0.36933(13) 0.2043(4) 0.77109(11) 0.0477(8) Uani 1 1 d . . . . .
H01C H 0.341021 0.142119 0.768130 0.057 Uiso 1 1 calc R U . . .
H01D H 0.396592 0.166040 0.753878 0.057 Uiso 1 1 calc R U . . .
C017 C 0.29155(13) 0.8237(3) 0.72001(12) 0.0488(8) Uani 1 1 d . . . . .
H017 H 0.303055 0.817697 0.749583 0.059 Uiso 1 1 calc R U . . .
C01C C 0.58527(14) -0.5816(4) 0.82108(13) 0.0538(9) Uani 1 1 d . . . . .
H01E H 0.601617 -0.665639 0.819076 0.065 Uiso 1 1 calc R U . . .
C01F C 0.26401(16) 0.9372(4) 0.70651(15) 0.0622(11) Uani 1 1 d . . . . .
H01F H 0.257750 1.007285 0.726853 0.075 Uiso 1 1 calc R U . . .
C01G C 0.25759(14) 0.8468(4) 0.63296(13) 0.0570(9) Uani 1 1 d . . . . .
H01G H 0.245912 0.855272 0.603506 0.068 Uiso 1 1 calc R U . . .
C01K C 0.24607(17) 0.9467(4) 0.66370(16) 0.0708(12) Uani 1 1 d . . . . .
H01K H 0.226039 1.020744 0.655189 0.085 Uiso 1 1 calc R U . . .
N2 N 0.18761(10) -0.2636(3) 1.01582(11) 0.0526(7) Uani 1 1 d . . . . .
C9 C 0.15962(14) -0.2517(4) 1.05217(15) 0.0667(11) Uani 1 1 d . . . . .
H9 H 0.166716 -0.179300 1.071600 0.080 Uiso 1 1 calc R U . . .
C10 C 0.11041(14) -0.4443(5) 1.03454(17) 0.0687(12) Uani 1 1 d . . . . .
C11 C 0.13825(17) -0.4619(4) 0.99654(17) 0.0738(13) Uani 1 1 d . . . . .
H11 H 0.131692 -0.533659 0.976713 0.089 Uiso 1 1 calc R U . . .
C12 C 0.17706(15) -0.3673(4) 0.98876(15) 0.0673(11) Uani 1 1 d . . . . .
H12 H 0.196269 -0.378426 0.963221 0.081 Uiso 1 1 calc R U . . .
C13 C 0.12090(16) -0.3385(5) 1.06323(18) 0.0810(14) Uani 1 1 d . . . . .
H13 H 0.102620 -0.325559 1.089221 0.097 Uiso 1 1 calc R U . . .
N1 N 0.05099(13) -0.5889(4) 1.01573(14) 0.0683(9) Uani 1 1 d . . . . .
N3 N 0.06819(14) -0.5361(4) 1.04837(14) 0.0734(10) Uani 1 1 d . . . . .
C2 C 0.00947(12) -0.6806(4) 1.02873(15) 0.0559(10) Uani 1 1 d . . . . .
C5 C -0.00293(13) -0.7733(4) 0.99589(15) 0.0591(10) Uani 1 1 d . . . . .
H5 H 0.013857 -0.774143 0.968765 0.071 Uiso 1 1 calc R U . . .
C6 C -0.01717(13) -0.6769(4) 1.06769(14) 0.0594(10) Uani 1 1 d . . . . .
H6 H -0.009886 -0.612673 1.089941 0.071 Uiso 1 1 calc R U . . .
C1 C -0.04109(12) -0.8657(4) 1.00410(13) 0.0502(9) Uani 1 1 d . . . . .
H1 H -0.049043 -0.930256 0.982121 0.060 Uiso 1 1 calc R U . . .
C3 C -0.05549(13) -0.7725(4) 1.07288(13) 0.0549(9) Uani 1 1 d . . . . .
H3 H -0.073887 -0.770434 1.099132 0.066 Uiso 1 1 calc R U . . .
N4 N -0.06705(9) -0.8668(3) 1.04203(9) 0.0431(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O003 2.288(2) . ?
Cd01 O003 2.288(2) 2_557 ?
Cd01 O008 2.319(2) 7_556 ?
Cd01 O008 2.319(2) 8 ?
Cd01 N2 2.367(3) 2_557 ?
Cd01 N2 2.367(3) . ?
Cd02 O003 2.375(2) 8_554 ?
Cd02 O004 2.264(2) 4_556 ?
Cd02 O005 2.325(2) 8_554 ?
Cd02 O006 2.185(2) . ?
Cd02 O007 2.440(2) 4_556 ?
Cd02 C00C 2.705(3) 8_554 ?
Cd02 C00D 2.682(3) 4_556 ?
Cd02 N4 2.358(3) 3_564 ?
O003 C00C 1.282(3) . ?
O004 C00D 1.258(3) . ?
O005 C00C 1.239(3) . ?
O006 C00F 1.246(4) . ?
O007 C00D 1.245(3) . ?
O008 C00F 1.247(4) . ?
N00A C00J 1.390(4) . ?
N00A C012 1.444(4) . ?
N00A C016 1.446(4) . ?
C00C C00H 1.480(4) . ?
C00D C00G 1.502(4) . ?
C00E C00K 1.486(4) . ?
C00E C00V 1.389(4) . ?
C00E C00W 1.390(4) . ?
C00F C00R 1.511(4) . ?
C00G C00K 1.408(4) . ?
C00G C013 1.396(4) . ?
C00H C00L 1.390(4) . ?
C00H C00Z 1.389(4) . ?
C00I C00N 1.487(4) . ?
C00I C00O 1.387(4) . ?
C00I C00Q 1.393(4) . ?
C00J C00L 1.386(4) . ?
C00J C00M 1.405(4) . ?
C00K C011 1.396(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00Y 1.378(4) . ?
C00N C00R 1.403(4) . ?
C00N C017 1.402(4) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.376(4) . ?
C00P H00P 0.9300 . ?
C00P C00X 1.381(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.385(5) . ?
C00R C01G 1.394(4) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.389(4) . ?
C00S C00V 1.378(4) . ?
C00T C012 1.521(4) . ?
C00T C015 1.374(4) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.377(5) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C015 1.384(5) . ?
C00X C016 1.524(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.376(4) . ?
C00Z H00Z 0.9300 . ?
C011 H011 0.9300 . ?
C011 C014 1.374(5) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C013 H013 0.9300 . ?
C013 C01C 1.380(5) . ?
C014 H014 0.9300 . ?
C014 C01C 1.371(5) . ?
C015 H015 0.9300 . ?
C016 H01C 0.9700 . ?
C016 H01D 0.9700 . ?
C017 H017 0.9300 . ?
C017 C01F 1.383(5) . ?
C01C H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01K 1.358(6) . ?
C01G H01G 0.9300 . ?
C01G C01K 1.375(5) . ?
C01K H01K 0.9300 . ?
N2 C9 1.330(5) . ?
N2 C12 1.320(5) . ?
C9 H9 0.9300 . ?
C9 C13 1.378(5) . ?
C10 C11 1.374(6) . ?
C10 C13 1.365(6) . ?
C10 N3 1.500(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N1 N3 1.186(5) . ?
N1 C2 1.478(5) . ?
C2 C5 1.368(6) . ?
C2 C6 1.371(5) . ?
C5 H5 0.9300 . ?
C5 C1 1.383(5) . ?
C6 H6 0.9300 . ?
C6 C3 1.392(5) . ?
C1 H1 0.9300 . ?
C1 N4 1.334(4) . ?
C3 H3 0.9300 . ?
C3 N4 1.332(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Cd01 O003 92.96(11) . 2_557 ?
O003 Cd01 O008 104.37(8) 2_557 8 ?
O003 Cd01 O008 84.44(8) . 8 ?
O003 Cd01 O008 84.44(8) 2_557 7_556 ?
O003 Cd01 O008 104.37(8) . 7_556 ?
O003 Cd01 N2 87.81(9) . 2_557 ?
O003 Cd01 N2 87.81(9) 2_557 . ?
O003 Cd01 N2 167.27(9) 2_557 2_557 ?
O003 Cd01 N2 167.28(9) . . ?
O008 Cd01 O008 167.39(13) 7_556 8 ?
O008 Cd01 N2 88.35(10) 8 2_557 ?
O008 Cd01 N2 83.07(10) 8 . ?
O008 Cd01 N2 83.07(10) 7_556 2_557 ?
O008 Cd01 N2 88.35(10) 7_556 . ?
N2 Cd01 N2 94.24(15) 2_557 . ?
O003 Cd02 O007 99.20(8) 8_554 4_556 ?
O003 Cd02 C00C 28.30(8) 8_554 8_554 ?
O003 Cd02 C00D 122.31(8) 8_554 4_556 ?
O004 Cd02 O003 138.14(8) 4_556 8_554 ?
O004 Cd02 O005 95.33(8) 4_556 8_554 ?
O004 Cd02 O007 55.27(7) 4_556 4_556 ?
O004 Cd02 C00C 117.38(9) 4_556 8_554 ?
O004 Cd02 C00D 27.86(8) 4_556 4_556 ?
O004 Cd02 N4 94.17(8) 4_556 3_564 ?
O005 Cd02 O003 55.47(7) 8_554 8_554 ?
O005 Cd02 O007 103.45(9) 8_554 4_556 ?
O005 Cd02 C00C 27.19(8) 8_554 8_554 ?
O005 Cd02 C00D 103.09(9) 8_554 4_556 ?
O005 Cd02 N4 87.49(9) 8_554 3_564 ?
O006 Cd02 O003 104.84(8) . 8_554 ?
O006 Cd02 O004 109.11(9) . 4_556 ?
O006 Cd02 O005 155.25(9) . 8_554 ?
O006 Cd02 O007 93.94(9) . 4_556 ?
O006 Cd02 C00C 131.90(9) . 8_554 ?
O006 Cd02 C00D 100.47(9) . 4_556 ?
O006 Cd02 N4 86.92(9) . 3_564 ?
O007 Cd02 C00C 102.16(9) 4_556 8_554 ?
O007 Cd02 C00D 27.63(8) 4_556 4_556 ?
C00D Cd02 C00C 114.61(9) 4_556 8_554 ?
N4 Cd02 O003 111.59(9) 3_564 8_554 ?
N4 Cd02 O007 147.92(8) 3_564 4_556 ?
N4 Cd02 C00C 100.92(9) 3_564 8_554 ?
N4 Cd02 C00D 120.83(9) 3_564 4_556 ?
Cd01 O003 Cd02 118.02(9) . 8 ?
C00C O003 Cd01 137.7(2) . . ?
C00C O003 Cd02 90.28(17) . 8 ?
C00D O004 Cd02 94.87(17) . 4_546 ?
C00C O005 Cd02 93.72(18) . 8 ?
C00F O006 Cd02 124.5(2) . . ?
C00D O007 Cd02 87.05(19) . 4_546 ?
C00F O008 Cd01 150.8(2) . 7_556 ?
C00J N00A C012 121.7(3) . . ?
C00J N00A C016 121.2(3) . . ?
C012 N00A C016 116.7(3) . . ?
O003 C00C Cd02 61.42(15) . 8 ?
O003 C00C C00H 120.1(3) . . ?
O005 C00C Cd02 59.09(16) . 8 ?
O005 C00C O003 120.5(3) . . ?
O005 C00C C00H 119.4(3) . . ?
C00H C00C Cd02 177.6(2) . 8 ?
O004 C00D Cd02 57.27(15) . 4_546 ?
O004 C00D C00G 118.7(3) . . ?
O007 C00D Cd02 65.32(17) . 4_546 ?
O007 C00D O004 121.9(3) . . ?
O007 C00D C00G 119.4(3) . . ?
C00G C00D Cd02 170.0(2) . 4_546 ?
C00V C00E C00K 121.2(2) . . ?
C00V C00E C00W 117.8(3) . . ?
C00W C00E C00K 121.0(3) . . ?
O006 C00F O008 126.4(3) . . ?
O006 C00F C00R 116.1(3) . . ?
O008 C00F C00R 117.4(3) . . ?
C00K C00G C00D 121.8(3) . . ?
C013 C00G C00D 118.9(3) . . ?
C013 C00G C00K 119.2(3) . . ?
C00L C00H C00C 118.7(3) . . ?
C00Z C00H C00C 120.5(3) . . ?
C00Z C00H C00L 120.9(3) . . ?
C00O C00I C00N 120.0(3) . . ?
C00O C00I C00Q 116.5(3) . . ?
C00Q C00I C00N 123.0(3) . . ?
N00A C00J C00M 120.5(3) . . ?
C00L C00J N00A 122.0(3) . . ?
C00L C00J C00M 117.5(3) . . ?
C00G C00K C00E 122.8(3) . . ?
C011 C00K C00E 119.1(3) . . ?
C011 C00K C00G 117.9(3) . . ?
C00H C00L H00L 119.5 . . ?
C00J C00L C00H 120.9(3) . . ?
C00J C00L H00L 119.5 . . ?
C00J C00M H00M 119.4 . . ?
C00Y C00M C00J 121.1(3) . . ?
C00Y C00M H00M 119.4 . . ?
C00R C00N C00I 123.9(3) . . ?
C017 C00N C00I 117.8(3) . . ?
C017 C00N C00R 117.9(3) . . ?
C00I C00O H00O 119.0 . . ?
C00P C00O C00I 122.0(3) . . ?
C00P C00O H00O 119.0 . . ?
C00O C00P H00P 119.5 . . ?
C00O C00P C00X 121.0(3) . . ?
C00X C00P H00P 119.5 . . ?
C00I C00Q H00Q 119.3 . . ?
C00U C00Q C00I 121.4(3) . . ?
C00U C00Q H00Q 119.3 . . ?
C00N C00R C00F 125.4(3) . . ?
C01G C00R C00F 115.1(3) . . ?
C01G C00R C00N 119.3(3) . . ?
C00T C00S H00S 119.6 . . ?
C00V C00S H00S 119.6 . . ?
C00V C00S C00T 120.7(3) . . ?
C00S C00T C012 118.2(3) . . ?
C015 C00T C00S 118.7(3) . . ?
C015 C00T C012 123.1(3) . . ?
C00Q C00U H00U 119.4 . . ?
C00X C00U C00Q 121.1(3) . . ?
C00X C00U H00U 119.4 . . ?
C00E C00V H00V 119.5 . . ?
C00S C00V C00E 121.0(3) . . ?
C00S C00V H00V 119.5 . . ?
C00E C00W H00W 119.5 . . ?
C015 C00W C00E 121.0(3) . . ?
C015 C00W H00W 119.5 . . ?
C00P C00X C016 118.4(3) . . ?
C00U C00X C00P 117.9(3) . . ?
C00U C00X C016 123.7(3) . . ?
C00M C00Y H00Y 119.5 . . ?
C00Z C00Y C00M 121.1(3) . . ?
C00Z C00Y H00Y 119.5 . . ?
C00H C00Z H00Z 120.8 . . ?
C00Y C00Z C00H 118.4(3) . . ?
C00Y C00Z H00Z 120.8 . . ?
C00K C011 H011 119.1 . . ?
C014 C011 C00K 121.8(3) . . ?
C014 C011 H011 119.1 . . ?
N00A C012 C00T 115.5(3) . . ?
N00A C012 H01A 108.4 . . ?
N00A C012 H01B 108.4 . . ?
C00T C012 H01A 108.4 . . ?
C00T C012 H01B 108.4 . . ?
H01A C012 H01B 107.5 . . ?
C00G C013 H013 119.3 . . ?
C01C C013 C00G 121.3(3) . . ?
C01C C013 H013 119.3 . . ?
C011 C014 H014 119.8 . . ?
C01C C014 C011 120.3(3) . . ?
C01C C014 H014 119.8 . . ?
C00T C015 C00W 120.7(3) . . ?
C00T C015 H015 119.6 . . ?
C00W C015 H015 119.6 . . ?
N00A C016 C00X 115.6(3) . . ?
N00A C016 H01C 108.4 . . ?
N00A C016 H01D 108.4 . . ?
C00X C016 H01C 108.4 . . ?
C00X C016 H01D 108.4 . . ?
H01C C016 H01D 107.4 . . ?
C00N C017 H017 119.4 . . ?
C01F C017 C00N 121.2(4) . . ?
C01F C017 H017 119.4 . . ?
C013 C01C H01E 120.3 . . ?
C014 C01C C013 119.4(3) . . ?
C014 C01C H01E 120.3 . . ?
C017 C01F H01F 119.8 . . ?
C01K C01F C017 120.3(4) . . ?
C01K C01F H01F 119.8 . . ?
C00R C01G H01G 119.4 . . ?
C01K C01G C00R 121.3(4) . . ?
C01K C01G H01G 119.4 . . ?
C01F C01K C01G 119.9(4) . . ?
C01F C01K H01K 120.1 . . ?
C01G C01K H01K 120.1 . . ?
C9 N2 Cd01 120.5(3) . . ?
C12 N2 Cd01 122.9(3) . . ?
C12 N2 C9 116.6(3) . . ?
N2 C9 H9 117.5 . . ?
N2 C9 C13 124.9(4) . . ?
C13 C9 H9 117.5 . . ?
C11 C10 N3 124.7(4) . . ?
C13 C10 C11 120.1(4) . . ?
C13 C10 N3 115.2(4) . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.5(4) . . ?
C12 C11 H11 121.2 . . ?
N2 C12 C11 123.4(4) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C9 C13 H13 121.3 . . ?
C10 C13 C9 117.4(5) . . ?
C10 C13 H13 121.3 . . ?
N3 N1 C2 109.2(4) . . ?
N1 N3 C10 108.4(4) . . ?
C5 C2 N1 112.6(4) . . ?
C5 C2 C6 120.0(3) . . ?
C6 C2 N1 127.3(4) . . ?
C2 C5 H5 120.9 . . ?
C2 C5 C1 118.3(4) . . ?
C1 C5 H5 120.9 . . ?
C2 C6 H6 121.1 . . ?
C2 C6 C3 117.9(4) . . ?
C3 C6 H6 121.1 . . ?
C5 C1 H1 118.4 . . ?
N4 C1 C5 123.2(4) . . ?
N4 C1 H1 118.4 . . ?
C6 C3 H3 118.4 . . ?
N4 C3 C6 123.1(3) . . ?
N4 C3 H3 118.4 . . ?
C1 N4 Cd02 121.5(2) . 3_435 ?
C3 N4 Cd02 120.6(2) . 3_435 ?
C3 N4 C1 117.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd01 O003 C00C Cd02 -134.7(3) . . . 8 ?
Cd01 O003 C00C O005 -132.1(3) . . . . ?
Cd01 O003 C00C C00H 47.3(4) . . . . ?
Cd01 O008 C00F O006 -34.0(7) 7_556 . . . ?
Cd01 O008 C00F C00R 142.4(4) 7_556 . . . ?
Cd01 N2 C9 C13 176.8(3) . . . . ?
Cd01 N2 C12 C11 -176.4(3) . . . . ?
Cd02 O003 C00C O005 2.6(3) 8 . . . ?
Cd02 O003 C00C C00H -177.9(3) 8 . . . ?
Cd02 O004 C00D O007 10.3(3) 4_546 . . . ?
Cd02 O004 C00D C00G -169.4(2) 4_546 . . . ?
Cd02 O005 C00C O003 -2.7(3) 8 . . . ?
Cd02 O005 C00C C00H 177.9(2) 8 . . . ?
Cd02 O006 C00F O008 -4.0(4) . . . . ?
Cd02 O006 C00F C00R 179.58(18) . . . . ?
Cd02 O007 C00D O004 -9.5(3) 4_546 . . . ?
Cd02 O007 C00D C00G 170.1(2) 4_546 . . . ?
O003 C00C C00H C00L -157.7(3) . . . . ?
O003 C00C C00H C00Z 21.1(4) . . . . ?
O004 C00D C00G C00K 31.1(4) . . . . ?
O004 C00D C00G C013 -147.7(3) . . . . ?
O005 C00C C00H C00L 21.7(4) . . . . ?
O005 C00C C00H C00Z -159.4(3) . . . . ?
O006 C00F C00R C00N -34.8(4) . . . . ?
O006 C00F C00R C01G 140.4(3) . . . . ?
O007 C00D C00G C00K -148.5(3) . . . . ?
O007 C00D C00G C013 32.7(4) . . . . ?
O008 C00F C00R C00N 148.4(3) . . . . ?
O008 C00F C00R C01G -36.3(4) . . . . ?
N00A C00J C00L C00H -179.3(3) . . . . ?
N00A C00J C00M C00Y -177.9(3) . . . . ?
C00C C00H C00L C00J 177.1(3) . . . . ?
C00C C00H C00Z C00Y -178.0(3) . . . . ?
C00D C00G C00K C00E 7.4(4) . . . . ?
C00D C00G C00K C011 -177.2(3) . . . . ?
C00D C00G C013 C01C 176.5(3) . . . . ?
C00E C00K C011 C014 175.4(3) . . . . ?
C00E C00W C015 C00T 0.8(6) . . . . ?
C00F C00R C01G C01K -173.3(3) . . . . ?
C00G C00K C011 C014 -0.2(5) . . . . ?
C00G C013 C01C C014 1.6(5) . . . . ?
C00I C00N C00R C00F -17.0(5) . . . . ?
C00I C00N C00R C01G 167.9(3) . . . . ?
C00I C00N C017 C01F -170.1(3) . . . . ?
C00I C00O C00P C00X 1.0(5) . . . . ?
C00I C00Q C00U C00X 0.9(5) . . . . ?
C00J N00A C012 C00T 91.5(4) . . . . ?
C00J N00A C016 C00X 86.0(4) . . . . ?
C00J C00M C00Y C00Z -3.9(5) . . . . ?
C00K C00E C00V C00S -179.0(3) . . . . ?
C00K C00E C00W C015 179.0(3) . . . . ?
C00K C00G C013 C01C -2.4(5) . . . . ?
C00K C011 C014 C01C -0.5(5) . . . . ?
C00L C00H C00Z C00Y 0.8(5) . . . . ?
C00L C00J C00M C00Y 2.9(5) . . . . ?
C00M C00J C00L C00H -0.1(5) . . . . ?
C00M C00Y C00Z C00H 2.0(5) . . . . ?
C00N C00I C00O C00P -171.5(3) . . . . ?
C00N C00I C00Q C00U 170.4(3) . . . . ?
C00N C00R C01G C01K 2.3(5) . . . . ?
C00N C017 C01F C01K 1.2(6) . . . . ?
C00O C00I C00N C00R -35.1(4) . . . . ?
C00O C00I C00N C017 137.2(3) . . . . ?
C00O C00I C00Q C00U -1.5(5) . . . . ?
C00O C00P C00X C00U -1.6(5) . . . . ?
C00O C00P C00X C016 -180.0(3) . . . . ?
C00P C00X C016 N00A -156.0(3) . . . . ?
C00Q C00I C00N C00R 153.3(3) . . . . ?
C00Q C00I C00N C017 -34.4(4) . . . . ?
C00Q C00I C00O C00P 0.6(5) . . . . ?
C00Q C00U C00X C00P 0.7(5) . . . . ?
C00Q C00U C00X C016 179.0(3) . . . . ?
C00R C00N C017 C01F 2.8(5) . . . . ?
C00R C01G C01K C01F 1.7(6) . . . . ?
C00S C00T C012 N00A 162.2(3) . . . . ?
C00S C00T C015 C00W 0.9(5) . . . . ?
C00T C00S C00V C00E -0.7(5) . . . . ?
C00U C00X C016 N00A 25.7(4) . . . . ?
C00V C00E C00K C00G 49.1(4) . . . . ?
C00V C00E C00K C011 -126.2(3) . . . . ?
C00V C00E C00W C015 -2.4(5) . . . . ?
C00V C00S C00T C012 178.6(3) . . . . ?
C00V C00S C00T C015 -0.9(5) . . . . ?
C00W C00E C00K C00G -132.3(3) . . . . ?
C00W C00E C00K C011 52.3(4) . . . . ?
C00W C00E C00V C00S 2.4(5) . . . . ?
C00Z C00H C00L C00J -1.7(5) . . . . ?
C011 C014 C01C C013 -0.2(5) . . . . ?
C012 N00A C00J C00L -10.9(5) . . . . ?
C012 N00A C00J C00M 170.0(3) . . . . ?
C012 N00A C016 C00X -101.2(3) . . . . ?
C012 C00T C015 C00W -178.6(3) . . . . ?
C013 C00G C00K C00E -173.8(3) . . . . ?
C013 C00G C00K C011 1.6(4) . . . . ?
C015 C00T C012 N00A -18.4(5) . . . . ?
C016 N00A C00J C00L 161.5(3) . . . . ?
C016 N00A C00J C00M -17.6(5) . . . . ?
C016 N00A C012 C00T -81.2(4) . . . . ?
C017 C00N C00R C00F 170.6(3) . . . . ?
C017 C00N C00R C01G -4.5(4) . . . . ?
C017 C01F C01K C01G -3.5(6) . . . . ?
N2 C9 C13 C10 -0.3(7) . . . . ?
C9 N2 C12 C11 0.5(6) . . . . ?
C10 C11 C12 N2 -0.3(7) . . . . ?
C11 C10 C13 C9 0.5(7) . . . . ?
C11 C10 N3 N1 -25.8(6) . . . . ?
C12 N2 C9 C13 -0.2(6) . . . . ?
C13 C10 C11 C12 -0.3(7) . . . . ?
C13 C10 N3 N1 155.2(4) . . . . ?
N1 C2 C5 C1 179.5(3) . . . . ?
N1 C2 C6 C3 179.2(3) . . . . ?
N3 C10 C11 C12 -179.2(4) . . . . ?
N3 C10 C13 C9 179.6(4) . . . . ?
N3 N1 C2 C5 -162.7(4) . . . . ?
N3 N1 C2 C6 20.0(6) . . . . ?
C2 N1 N3 C10 179.7(3) . . . . ?
C2 C5 C1 N4 1.5(5) . . . . ?
C2 C6 C3 N4 0.4(6) . . . . ?
C5 C2 C6 C3 2.0(6) . . . . ?
C5 C1 N4 Cd02 -171.8(3) . . . 3_435 ?
C5 C1 N4 C3 0.8(5) . . . . ?
C6 C2 C5 C1 -2.9(5) . . . . ?
C6 C3 N4 Cd02 170.9(3) . . . 3_435 ?
C6 C3 N4 C1 -1.7(5) . . . . ?

_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 1.605
_oxdiff_exptl_absorpt_empirical_full_min 0.757
####################################################################### 
# 
# 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_557-cd-yixi-dmf-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2233887'
loop_
_audit_author_name
_audit_author_address
'Guimei Huang'
;Guangxi Normal University 
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H68 Cd3 N6 O12'
_chemical_formula_sum            'C94 H68 Cd3 N6 O12'
_chemical_formula_weight         1810.74
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.0745(5)
_cell_length_b                   9.7503(2)
_cell_length_c                   29.6517(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.899(2)
_cell_angle_gamma                90
_cell_volume                     7823.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1590
_cell_measurement_theta_min      4.0040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            20974
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.706
_diffrn_reflns_theta_min         3.330
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  48.00   1.00    5.00    --   17.69 -77.00 120.00   90
  2  ω     -4.00  86.00   1.00    5.00    --   17.69  57.00  60.00   90
  3  ω    -51.00  39.00   1.00    5.00    --   17.69 -57.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0056806000
_diffrn_orient_matrix_UB_12      -0.0074865000
_diffrn_orient_matrix_UB_13      0.0233898000
_diffrn_orient_matrix_UB_21      0.0253143000
_diffrn_orient_matrix_UB_22      -0.0091407000
_diffrn_orient_matrix_UB_23      -0.0047155000
_diffrn_orient_matrix_UB_31      0.0038163000
_diffrn_orient_matrix_UB_32      0.0717569000
_diffrn_orient_matrix_UB_33      0.0018494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6947
_reflns_number_total             8820
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8820
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.015
_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)+(0.0249P)²+4.2186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C41A-C38A = C43-C42 = C43A-C42A = C41-C38
 1.5 with sigma of 0.01
 C42-C41 = C42A-C41A
 1.34 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 N2, C40, C42, N1, C37, C45, C36, C46, C38, C44, C39, C43, C41, C47, Cd1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C42A, C38A, C40A, C46A, N1A, C39A, C44A, C45A, N2A, C37A, C47A, C43A, C41A,
 C36A, Cd1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C42A)=Sof(H42A)=Sof(N2A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=
 Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(N1A)=Sof(C36A)=Sof(H36A)=
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=1-FVAR(1)
 Sof(N2)=Sof(C45)=Sof(H45)=Sof(C44)=Sof(H44)=Sof(C43)=Sof(C47)=Sof(H47)=
 Sof(C46)=Sof(H46)=Sof(N1)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C42)=Sof(H42)=Sof(C41)=Sof(H41)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C8(H8A,H8B)
6.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C44(H44), C47(H47), C46(H46), C36(H36), C37(H37), C39(H39),
 C40(H40), C25(H25), C7(H7), C24(H24), C3(H3), C6(H6), C27(H27), C5(H5),
 C13(H13), C14(H14), C30(H30), C11(H11), C10(H10), C33(H33), C31(H31), C28(H28),
  C16(H16), C19(H19), C32(H32), C17(H17), C18(H18), C42(H42), C41(H41),
 C42A(H42A), C46A(H46A), C47A(H47A), C44A(H44A), C45A(H45A), C36A(H36A),
 C37A(H37A), C39A(H39A), C40A(H40A), C41A(H41A)
;
_atom_sites_solution_hydrogens   geom
_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 0.250000 0.41304(3) 0.500000 0.03550(8) Uani 1 2 d S T P . .
Cd2 Cd 0.37309(2) 0.94928(2) 0.06071(2) 0.03509(7) Uani 1 1 d . . . . .
O1 O 0.31054(7) 0.57683(18) 0.50299(5) 0.0403(4) Uani 1 1 d . U . . .
O2 O 0.38711(8) 0.6245(2) 0.48776(6) 0.0504(5) Uani 1 1 d . U . . .
O5 O 0.56731(8) 0.2993(2) 0.41163(6) 0.0517(5) Uani 1 1 d . U . . .
O3 O 0.34066(8) 1.0849(2) 0.11008(6) 0.0507(5) Uani 1 1 d . U . . .
O6 O 0.64304(8) 0.2497(2) 0.39438(7) 0.0605(6) Uani 1 1 d . U . . .
O4 O 0.26627(9) 1.1134(2) 0.07701(6) 0.0597(6) Uani 1 1 d . U . . .
N2 N -0.0724(6) -0.3643(15) 0.5516(4) 0.0347(19) Uani 0.564(5) 1 d . U P A 1
C45 C -0.0664(5) -0.2644(12) 0.5818(4) 0.0437(19) Uani 0.564(5) 1 d . U P A 1
H45 H -0.088305 -0.260178 0.605274 0.052 Uiso 0.564(5) 1 calc R U P A 1
C44 C -0.0304(3) -0.1687(10) 0.5805(3) 0.0445(16) Uani 0.564(5) 1 d . U P A 1
H44 H -0.027726 -0.102008 0.602913 0.053 Uiso 0.564(5) 1 calc R U P A 1
C43 C 0.0023(3) -0.1703(8) 0.5460(3) 0.0419(15) Uani 0.564(5) 1 d D U P A 1
C47 C -0.0029(3) -0.2674(9) 0.5136(3) 0.0433(17) Uani 0.564(5) 1 d . U P A 1
H47 H 0.018055 -0.270243 0.489357 0.052 Uiso 0.564(5) 1 calc R U P A 1
C46 C -0.0413(6) -0.3643(12) 0.5177(3) 0.0439(19) Uani 0.564(5) 1 d . U P A 1
H46 H -0.045019 -0.431563 0.495572 0.053 Uiso 0.564(5) 1 calc R U P A 1
C1 C 0.34279(11) 0.6189(3) 0.47571(8) 0.0363(6) Uani 1 1 d . U . . .
N3 N 0.38665(9) 0.7045(3) 0.31930(7) 0.0490(6) Uani 1 1 d . U . . .
N1 N 0.1911(6) 0.2421(17) 0.5090(4) 0.045(2) Uani 0.564(5) 1 d . U P A 1
C36 C 0.1584(5) 0.2490(11) 0.5411(3) 0.0525(18) Uani 0.564(5) 1 d . U P A 1
H36 H 0.160789 0.321100 0.561617 0.063 Uiso 0.564(5) 1 calc R U P A 1
C37 C 0.1202(3) 0.1533(8) 0.5458(2) 0.0509(16) Uani 0.564(5) 1 d . U P A 1
H37 H 0.097214 0.163375 0.568215 0.061 Uiso 0.564(5) 1 calc R U P A 1
C38 C 0.1175(3) 0.0440(7) 0.5164(3) 0.0471(14) Uani 0.564(5) 1 d D U P A 1
C39 C 0.1526(3) 0.0348(7) 0.4834(2) 0.0527(15) Uani 0.564(5) 1 d . U P A 1
H39 H 0.152188 -0.038040 0.463179 0.063 Uiso 0.564(5) 1 calc R U P A 1
C40 C 0.1881(3) 0.1356(11) 0.4813(3) 0.0521(17) Uani 0.564(5) 1 d . U P A 1
H40 H 0.211351 0.128520 0.458964 0.063 Uiso 0.564(5) 1 calc R U P A 1
C35 C 0.59769(11) 0.2351(3) 0.38872(9) 0.0400(6) Uani 1 1 d . U . . .
C2 C 0.32775(10) 0.6616(3) 0.42936(8) 0.0360(6) Uani 1 1 d . U . . .
C34 C 0.57798(10) 0.1370(3) 0.35289(8) 0.0372(6) Uani 1 1 d . U . . .
C26 C 0.50943(10) 0.3006(3) 0.32832(8) 0.0386(6) Uani 1 1 d . U . . .
C29 C 0.53485(10) 0.1654(3) 0.32731(8) 0.0381(6) Uani 1 1 d . U . . .
C4 C 0.35134(10) 0.7006(3) 0.35212(8) 0.0386(6) Uani 1 1 d . U . . .
C25 C 0.53642(11) 0.4217(3) 0.32390(8) 0.0419(7) Uani 1 1 d . U . . .
H25 H 0.570433 0.417780 0.320629 0.050 Uiso 1 1 calc R U . . .
C7 C 0.27891(10) 0.6940(3) 0.41866(9) 0.0430(7) Uani 1 1 d . U . . .
H7 H 0.255105 0.692329 0.440556 0.052 Uiso 1 1 calc R U . . .
C15 C 0.30187(11) 1.2115(3) 0.19122(8) 0.0409(7) Uani 1 1 d . U . . .
C21 C 0.29781(12) 1.1317(3) 0.10825(9) 0.0410(7) Uani 1 1 d . U . . .
C24 C 0.51278(11) 0.5470(3) 0.32437(9) 0.0432(7) Uani 1 1 d . U . . .
H24 H 0.531250 0.626697 0.321386 0.052 Uiso 1 1 calc R U . . .
C3 C 0.36366(10) 0.6665(3) 0.39690(8) 0.0384(6) Uani 1 1 d . U . . .
H3 H 0.396339 0.646758 0.405102 0.046 Uiso 1 1 calc R U . . .
C6 C 0.26661(11) 0.7289(3) 0.37471(9) 0.0449(7) Uani 1 1 d . U . . .
H6 H 0.234143 0.752552 0.366998 0.054 Uiso 1 1 calc R U . . .
C20 C 0.28426(11) 1.2251(3) 0.14646(9) 0.0442(7) Uani 1 1 d . U . . .
C27 C 0.45881(11) 0.3108(3) 0.33242(9) 0.0463(7) Uani 1 1 d . U . . .
H27 H 0.440116 0.231306 0.334895 0.056 Uiso 1 1 calc R U . . .
C23 C 0.46225(11) 0.5569(3) 0.32919(9) 0.0413(6) Uani 1 1 d . U . . .
C5 C 0.30158(11) 0.7295(3) 0.34189(9) 0.0427(7) Uani 1 1 d . U . . .
H5 H 0.291843 0.749528 0.312246 0.051 Uiso 1 1 calc R U . . .
C22 C 0.43881(11) 0.6980(3) 0.33045(10) 0.0492(7) Uani 1 1 d . U . . .
H22A H 0.444275 0.735400 0.360518 0.059 Uiso 1 1 calc R U . . .
H22B H 0.455896 0.756889 0.309715 0.059 Uiso 1 1 calc R U . . .
C13 C 0.30698(12) 0.9584(3) 0.19537(9) 0.0439(7) Uani 1 1 d . U . . .
H13 H 0.283786 0.955067 0.171546 0.053 Uiso 1 1 calc R U . . .
C14 C 0.32299(11) 0.8365(3) 0.21533(8) 0.0448(7) Uani 1 1 d . U . . .
H14 H 0.311042 0.753376 0.204161 0.054 Uiso 1 1 calc R U . . .
C12 C 0.32458(11) 1.0839(3) 0.20996(8) 0.0413(7) Uani 1 1 d . U . . .
C9 C 0.35622(11) 0.8374(3) 0.25134(8) 0.0426(7) Uani 1 1 d . U . . .
C30 C 0.51770(12) 0.0659(3) 0.29677(9) 0.0457(7) Uani 1 1 d . U . . .
H30 H 0.488989 0.082539 0.279560 0.055 Uiso 1 1 calc R U . . .
C11 C 0.35922(12) 1.0836(3) 0.24589(9) 0.0500(8) Uani 1 1 d . U . . .
H11 H 0.372384 1.166290 0.256323 0.060 Uiso 1 1 calc R U . . .
C10 C 0.37426(12) 0.9623(3) 0.26622(9) 0.0508(8) Uani 1 1 d . U . . .
H10 H 0.396993 0.964965 0.290406 0.061 Uiso 1 1 calc R U . . .
C33 C 0.60321(12) 0.0148(3) 0.34647(9) 0.0481(7) Uani 1 1 d . U . . .
H33 H 0.632524 -0.002203 0.362745 0.058 Uiso 1 1 calc R U . . .
C31 C 0.54227(13) -0.0562(3) 0.29156(10) 0.0512(8) Uani 1 1 d . U . . .
H31 H 0.529834 -0.121596 0.271375 0.061 Uiso 1 1 calc R U . . .
C28 C 0.43535(11) 0.4375(3) 0.33290(9) 0.0490(7) Uani 1 1 d . U . . .
H28 H 0.401282 0.441891 0.335737 0.059 Uiso 1 1 calc R U . . .
C8 C 0.37211(12) 0.7007(3) 0.27189(8) 0.0515(8) Uani 1 1 d . U . . .
H8A H 0.345028 0.636263 0.267878 0.062 Uiso 1 1 calc R U . . .
H8B H 0.399636 0.665705 0.255204 0.062 Uiso 1 1 calc R U . . .
C16 C 0.29217(13) 1.3192(3) 0.22115(10) 0.0550(8) Uani 1 1 d . U . . .
H16 H 0.304342 1.313839 0.250801 0.066 Uiso 1 1 calc R U . . .
C19 C 0.25527(14) 1.3376(3) 0.13435(11) 0.0616(9) Uani 1 1 d . U . . .
H19 H 0.242297 1.344168 0.104998 0.074 Uiso 1 1 calc R U . . .
C32 C 0.58502(13) -0.0816(3) 0.31606(10) 0.0552(8) Uani 1 1 d . U . . .
H32 H 0.601831 -0.163723 0.312236 0.066 Uiso 1 1 calc R U . . .
C17 C 0.26519(15) 1.4319(3) 0.20774(13) 0.0682(10) Uani 1 1 d . U . . .
H17 H 0.260400 1.503478 0.227872 0.082 Uiso 1 1 calc R U . . .
C18 C 0.24533(16) 1.4394(3) 0.16480(13) 0.0750(11) Uani 1 1 d . U . . .
H18 H 0.225212 1.512844 0.156252 0.090 Uiso 1 1 calc R U . . .
C42 C 0.0415(2) -0.0648(6) 0.5451(2) 0.0493(14) Uani 0.564(5) 1 d D U P A 1
H42 H 0.040210 0.005217 0.566309 0.059 Uiso 0.564(5) 1 calc R U P A 1
C41 C 0.0780(2) -0.0611(6) 0.5171(2) 0.0520(14) Uani 0.564(5) 1 d D U P A 1
H41 H 0.079227 -0.130809 0.495782 0.062 Uiso 0.564(5) 1 calc R U P A 1
C42A C 0.0484(3) -0.1044(7) 0.5218(3) 0.0475(16) Uani 0.436(5) 1 d D U P A 2
H42A H 0.064547 -0.119562 0.495113 0.057 Uiso 0.436(5) 1 calc R U P A 2
N2A N -0.0699(8) -0.3850(19) 0.5429(5) 0.035(2) Uani 0.436(5) 1 d . U P A 2
C46A C -0.0607(7) -0.2871(18) 0.5729(5) 0.042(2) Uani 0.436(5) 1 d . U P A 2
H46A H -0.079875 -0.282256 0.598346 0.051 Uiso 0.436(5) 1 calc R U P A 2
C47A C -0.0221(4) -0.1883(13) 0.5675(4) 0.0444(19) Uani 0.436(5) 1 d . U P A 2
H47A H -0.016475 -0.120283 0.588998 0.053 Uiso 0.436(5) 1 calc R U P A 2
C43A C 0.0061(3) -0.1951(11) 0.5307(3) 0.0387(18) Uani 0.436(5) 1 d D U P A 2
C44A C -0.0060(4) -0.2988(11) 0.4992(3) 0.0402(19) Uani 0.436(5) 1 d . U P A 2
H44A H 0.011730 -0.305934 0.473022 0.048 Uiso 0.436(5) 1 calc R U P A 2
C45A C -0.0427(7) -0.3873(16) 0.5064(4) 0.040(2) Uani 0.436(5) 1 d . U P A 2
H45A H -0.049596 -0.453981 0.484649 0.048 Uiso 0.436(5) 1 calc R U P A 2
N1A N 0.1866(8) 0.259(2) 0.5182(6) 0.045(2) Uani 0.436(5) 1 d . U P A 2
C36A C 0.1755(4) 0.1506(15) 0.4920(4) 0.053(2) Uani 0.436(5) 1 d . U P A 2
H36A H 0.194568 0.135089 0.467034 0.064 Uiso 0.436(5) 1 calc R U P A 2
C37A C 0.1369(4) 0.0593(10) 0.5000(3) 0.0519(17) Uani 0.436(5) 1 d . U P A 2
H37A H 0.130764 -0.015019 0.480913 0.062 Uiso 0.436(5) 1 calc R U P A 2
C38A C 0.1085(3) 0.0819(10) 0.5363(3) 0.0486(17) Uani 0.436(5) 1 d D U P A 2
C39A C 0.1201(4) 0.1937(10) 0.5639(3) 0.054(2) Uani 0.436(5) 1 d . U P A 2
H39A H 0.101729 0.211183 0.589269 0.064 Uiso 0.436(5) 1 calc R U P A 2
C40A C 0.1585(7) 0.2776(15) 0.5536(4) 0.052(2) Uani 0.436(5) 1 d . U P A 2
H40A H 0.165478 0.351831 0.572458 0.062 Uiso 0.436(5) 1 calc R U P A 2
C41A C 0.0655(3) -0.0050(7) 0.5475(3) 0.0536(17) Uani 0.436(5) 1 d D U P A 2
H41A H 0.049931 0.012246 0.574367 0.064 Uiso 0.436(5) 1 calc R U P A 2


_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 O1 2.2881(18) 2_556 ?
Cd1 O1 2.2881(18) . ?
Cd1 O4 2.3255(19) 7_565 ?
Cd1 O4 2.3255(19) 8_565 ?
Cd1 N1 2.327(17) . ?
Cd1 N1 2.327(17) 2_556 ?
Cd1 N1A 2.36(2) 2_556 ?
Cd1 N1A 2.36(2) . ?
Cd2 O1 2.3811(18) 8_564 ?
Cd2 O2 2.3226(17) 8_564 ?
Cd2 O5 2.308(2) 4 ?
Cd2 O3 2.1792(18) . ?
Cd2 O6 2.406(2) 4 ?
Cd2 N2 2.362(16) 3_564 ?
Cd2 C1 2.707(3) 8_564 ?
Cd2 C35 2.676(3) 4 ?
Cd2 N2A 2.31(2) 3_564 ?
O1 C1 1.277(3) . ?
O2 C1 1.242(3) . ?
O5 C35 1.252(3) . ?
O3 C21 1.246(3) . ?
O6 C35 1.242(3) . ?
O4 C21 1.252(3) . ?
N2 C45 1.331(11) . ?
N2 C46 1.333(13) . ?
C45 H45 0.9300 . ?
C45 C44 1.351(15) . ?
C44 H44 0.9300 . ?
C44 C43 1.377(8) . ?
C43 C47 1.354(8) . ?
C43 C42 1.479(7) . ?
C47 H47 0.9300 . ?
C47 C46 1.412(15) . ?
C46 H46 0.9300 . ?
C1 C2 1.480(3) . ?
N3 C4 1.387(3) . ?
N3 C22 1.441(4) . ?
N3 C8 1.448(3) . ?
N1 C36 1.324(13) . ?
N1 C40 1.327(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.404(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(9) . ?
C38 C39 1.388(8) . ?
C38 C41 1.481(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(11) . ?
C40 H40 0.9300 . ?
C35 C34 1.513(4) . ?
C2 C7 1.386(4) . ?
C2 C3 1.391(3) . ?
C34 C29 1.399(4) . ?
C34 C33 1.390(4) . ?
C26 C29 1.488(4) . ?
C26 C25 1.396(4) . ?
C26 C27 1.384(4) . ?
C29 C30 1.396(4) . ?
C4 C3 1.398(3) . ?
C4 C5 1.400(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(4) . ?
C15 C20 1.402(4) . ?
C15 C12 1.488(4) . ?
C15 C16 1.405(4) . ?
C21 C20 1.509(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.384(4) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.380(4) . ?
C20 C19 1.389(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(4) . ?
C23 C22 1.516(4) . ?
C23 C28 1.379(4) . ?
C5 H5 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C13 C12 1.378(4) . ?
C14 H14 0.9300 . ?
C14 C9 1.373(4) . ?
C12 C11 1.396(4) . ?
C9 C10 1.379(4) . ?
C9 C8 1.522(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(4) . ?
C10 H10 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(4) . ?
C28 H28 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(4) . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(5) . ?
C18 H18 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.311(7) . ?
C41 H41 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C43A 1.477(8) . ?
C42A C41A 1.307(8) . ?
N2A C46A 1.323(16) . ?
N2A C45A 1.329(16) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.44(2) . ?
C47A H47A 0.9300 . ?
C47A C43A 1.353(10) . ?
C43A C44A 1.407(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.338(18) . ?
C45A H45A 0.9300 . ?
N1A C36A 1.338(19) . ?
N1A C40A 1.330(16) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.398(16) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.362(11) . ?
C38A C39A 1.394(11) . ?
C38A C41A 1.485(8) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.366(17) . ?
C40A H40A 0.9300 . ?
C41A H41A 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
O1 Cd1 O1 91.47(10) 2_556 . ?
O1 Cd1 O4 85.83(7) . 8_565 ?
O1 Cd1 O4 103.16(7) 2_556 8_565 ?
O1 Cd1 O4 103.16(7) . 7_565 ?
O1 Cd1 O4 85.83(7) 2_556 7_565 ?
O1 Cd1 N1 171.0(3) . . ?
O1 Cd1 N1 171.0(3) 2_556 2_556 ?
O1 Cd1 N1 90.7(4) . 2_556 ?
O1 Cd1 N1 90.7(4) 2_556 . ?
O1 Cd1 N1A 85.8(5) 2_556 . ?
O1 Cd1 N1A 164.2(4) . . ?
O1 Cd1 N1A 85.8(5) . 2_556 ?
O1 Cd1 N1A 164.2(4) 2_556 2_556 ?
O4 Cd1 O4 167.25(10) 7_565 8_565 ?
O4 Cd1 N1 85.7(3) 7_565 . ?
O4 Cd1 N1 85.7(3) 8_565 2_556 ?
O4 Cd1 N1 85.2(3) 8_565 . ?
O4 Cd1 N1 85.2(3) 7_565 2_556 ?
O4 Cd1 N1A 79.7(4) 7_565 2_556 ?
O4 Cd1 N1A 79.7(4) 8_565 . ?
O4 Cd1 N1A 92.2(4) 8_565 2_556 ?
O4 Cd1 N1A 92.2(4) 7_565 . ?
N1 Cd1 N1 88.5(8) . 2_556 ?
N1 Cd1 N1A 8.4(6) 2_556 2_556 ?
N1 Cd1 N1A 94.4(2) . 2_556 ?
N1A Cd1 N1A 100.8(9) . 2_556 ?
O1 Cd2 O6 99.99(7) 8_564 4 ?
O1 Cd2 C1 28.15(7) 8_564 8_564 ?
O1 Cd2 C35 120.63(7) 8_564 4 ?
O2 Cd2 O1 55.38(6) 8_564 8_564 ?
O2 Cd2 O6 107.65(8) 8_564 4 ?
O2 Cd2 N2 90.5(3) 8_564 3_564 ?
O2 Cd2 C1 27.24(7) 8_564 8_564 ?
O2 Cd2 C35 103.04(7) 8_564 4 ?
O5 Cd2 O1 131.30(7) 4 8_564 ?
O5 Cd2 O2 90.05(7) 4 8_564 ?
O5 Cd2 O6 55.15(7) 4 4 ?
O5 Cd2 N2 95.5(4) 4 3_564 ?
O5 Cd2 C1 111.22(8) 4 8_564 ?
O5 Cd2 C35 27.86(8) 4 4 ?
O3 Cd2 O1 104.77(7) . 8_564 ?
O3 Cd2 O2 153.59(7) . 8_564 ?
O3 Cd2 O5 115.99(7) . 4 ?
O3 Cd2 O6 91.97(7) . 4 ?
O3 Cd2 N2 82.9(3) . 3_564 ?
O3 Cd2 C1 131.15(8) . 8_564 ?
O3 Cd2 C35 102.44(8) . 4 ?
O3 Cd2 N2A 90.9(3) . 3_564 ?
O6 Cd2 C1 105.17(8) 4 8_564 ?
O6 Cd2 C35 27.65(7) 4 4 ?
N2 Cd2 O1 115.6(4) 3_564 8_564 ?
N2 Cd2 O6 144.2(4) 3_564 4 ?
N2 Cd2 C1 104.7(3) 3_564 8_564 ?
N2 Cd2 C35 119.4(4) 3_564 4 ?
C35 Cd2 C1 113.89(8) 4 8_564 ?
Cd1 O1 Cd2 116.41(7) . 8_565 ?
C1 O1 Cd1 134.71(16) . . ?
C1 O1 Cd2 90.26(16) . 8_565 ?
C1 O2 Cd2 93.90(16) . 8_565 ?
C35 O5 Cd2 92.63(18) . 4_545 ?
C21 O3 Cd2 126.02(19) . . ?
C35 O6 Cd2 88.33(17) . 4_545 ?
C21 O4 Cd1 147.7(2) . 7_565 ?
C45 N2 Cd2 123.3(8) . 3_435 ?
C45 N2 C46 116.2(10) . . ?
C46 N2 Cd2 120.0(7) . 3_435 ?
N2 C45 H45 118.0 . . ?
N2 C45 C44 124.0(9) . . ?
C44 C45 H45 118.0 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.7(6) . . ?
C43 C44 H44 120.1 . . ?
C44 C43 C42 119.0(6) . . ?
C47 C43 C44 118.8(7) . . ?
C47 C43 C42 122.2(7) . . ?
C43 C47 H47 121.1 . . ?
C43 C47 C46 117.9(7) . . ?
C46 C47 H47 121.1 . . ?
N2 C46 C47 123.4(8) . . ?
N2 C46 H46 118.3 . . ?
C47 C46 H46 118.3 . . ?
O1 C1 Cd2 61.58(13) . 8_565 ?
O1 C1 C2 120.4(2) . . ?
O2 C1 Cd2 58.86(13) . 8_565 ?
O2 C1 O1 120.4(2) . . ?
O2 C1 C2 119.2(2) . . ?
C2 C1 Cd2 177.4(2) . 8_565 ?
C4 N3 C22 122.1(2) . . ?
C4 N3 C8 120.6(2) . . ?
C22 N3 C8 117.0(2) . . ?
C36 N1 Cd1 121.6(8) . . ?
C36 N1 C40 117.2(12) . . ?
C40 N1 Cd1 121.2(8) . . ?
N1 C36 H36 118.3 . . ?
N1 C36 C37 123.4(8) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.4(6) . . ?
C38 C37 H37 120.8 . . ?
C37 C38 C39 118.2(6) . . ?
C37 C38 C41 123.2(7) . . ?
C39 C38 C41 118.6(6) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.9(6) . . ?
C40 C39 H39 120.6 . . ?
N1 C40 C39 123.9(8) . . ?
N1 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
O5 C35 Cd2 59.51(15) . 4_545 ?
O5 C35 C34 118.3(3) . . ?
O6 C35 Cd2 64.02(15) . 4_545 ?
O6 C35 O5 122.2(3) . . ?
O6 C35 C34 119.4(3) . . ?
C34 C35 Cd2 167.84(18) . 4_545 ?
C7 C2 C1 120.5(2) . . ?
C7 C2 C3 121.1(2) . . ?
C3 C2 C1 118.4(2) . . ?
C29 C34 C35 121.6(2) . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 C29 120.0(2) . . ?
C25 C26 C29 120.2(3) . . ?
C27 C26 C29 121.7(3) . . ?
C27 C26 C25 118.1(3) . . ?
C34 C29 C26 122.9(2) . . ?
C30 C29 C34 117.9(3) . . ?
C30 C29 C26 119.0(3) . . ?
N3 C4 C3 121.6(2) . . ?
N3 C4 C5 121.5(2) . . ?
C3 C4 C5 116.8(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C2 C7 H7 120.9 . . ?
C6 C7 C2 118.2(2) . . ?
C6 C7 H7 120.9 . . ?
C20 C15 C12 123.8(2) . . ?
C20 C15 C16 117.6(3) . . ?
C16 C15 C12 118.2(2) . . ?
O3 C21 O4 126.3(3) . . ?
O3 C21 C20 115.9(3) . . ?
O4 C21 C20 117.7(3) . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C15 C20 C21 124.8(3) . . ?
C19 C20 C15 119.4(3) . . ?
C19 C20 C21 115.6(3) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C24 C23 C22 118.8(3) . . ?
C28 C23 C24 118.4(3) . . ?
C28 C23 C22 122.8(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
N3 C22 C23 116.2(3) . . ?
N3 C22 H22A 108.2 . . ?
N3 C22 H22B 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(3) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 C13 120.9(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C12 C15 119.4(3) . . ?
C13 C12 C11 117.0(3) . . ?
C11 C12 C15 123.1(3) . . ?
C14 C9 C10 118.0(3) . . ?
C14 C9 C8 118.4(3) . . ?
C10 C9 C8 123.6(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30 119.2 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C28 H28 119.8 . . ?
C23 C28 C27 120.5(3) . . ?
C23 C28 H28 119.8 . . ?
N3 C8 C9 115.5(2) . . ?
N3 C8 H8A 108.4 . . ?
N3 C8 H8B 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C43 C42 H42 117.0 . . ?
C41 C42 C43 125.9(7) . . ?
C41 C42 H42 117.0 . . ?
C38 C41 H41 117.0 . . ?
C42 C41 C38 126.0(7) . . ?
C42 C41 H41 117.0 . . ?
C43A C42A H42A 116.4 . . ?
C41A C42A H42A 116.4 . . ?
C41A C42A C43A 127.1(9) . . ?
C46A N2A C45A 117.6(14) . . ?
N2A C46A H46A 119.0 . . ?
N2A C46A C47A 122.0(11) . . ?
C47A C46A H46A 119.0 . . ?
C46A C47A H47A 120.3 . . ?
C43A C47A C46A 119.4(9) . . ?
C43A C47A H47A 120.3 . . ?
C47A C43A C42A 125.1(9) . . ?
C47A C43A C44A 116.3(8) . . ?
C44A C43A C42A 118.6(8) . . ?
C43A C44A H44A 119.5 . . ?
C45A C44A C43A 121.1(8) . . ?
C45A C44A H44A 119.5 . . ?
N2A C45A C44A 123.5(11) . . ?
N2A C45A H45A 118.2 . . ?
C44A C45A H45A 118.2 . . ?
C36A N1A Cd1 121.5(10) . . ?
C40A N1A Cd1 122.2(11) . . ?
C40A N1A C36A 116.3(15) . . ?
N1A C36A H36A 118.0 . . ?
N1A C36A C37A 124.0(11) . . ?
C37A C36A H36A 118.0 . . ?
C36A C37A H37A 120.8 . . ?
C38A C37A C36A 118.3(8) . . ?
C38A C37A H37A 120.8 . . ?
C37A C38A C39A 118.0(8) . . ?
C37A C38A C41A 123.4(9) . . ?
C39A C38A C41A 118.5(8) . . ?
C38A C39A H39A 120.2 . . ?
C40A C39A C38A 119.7(8) . . ?
C40A C39A H39A 120.2 . . ?
N1A C40A C39A 123.7(12) . . ?
N1A C40A H40A 118.2 . . ?
C39A C40A H40A 118.2 . . ?
C42A C41A C38A 124.0(8) . . ?
C42A C41A H41A 118.0 . . ?
C38A C41A H41A 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 Cd2 -129.1(2) . . . 8_565 ?
Cd1 O1 C1 O2 -127.1(2) . . . . ?
Cd1 O1 C1 C2 52.9(4) . . . . ?
Cd1 O4 C21 O3 -35.3(5) 7_565 . . . ?
Cd1 O4 C21 C20 141.2(3) 7_565 . . . ?
Cd1 N1 C36 C37 175.4(9) . . . . ?
Cd1 N1 C40 C39 -176.6(9) . . . . ?
Cd1 N1A C36A C37A -177.0(11) . . . . ?
Cd1 N1A C40A C39A 176.9(12) . . . . ?
Cd2 O1 C1 O2 2.0(3) 8_565 . . . ?
Cd2 O1 C1 C2 -178.1(2) 8_565 . . . ?
Cd2 O2 C1 O1 -2.0(3) 8_565 . . . ?
Cd2 O2 C1 C2 178.0(2) 8_565 . . . ?
Cd2 O5 C35 O6 13.5(3) 4_545 . . . ?
Cd2 O5 C35 C34 -166.3(2) 4_545 . . . ?
Cd2 O3 C21 O4 -2.8(4) . . . . ?
Cd2 O3 C21 C20 -179.33(16) . . . . ?
Cd2 O6 C35 O5 -12.9(3) 4_545 . . . ?
Cd2 O6 C35 C34 166.8(2) 4_545 . . . ?
Cd2 N2 C45 C44 169.7(10) 3_435 . . . ?
Cd2 N2 C46 C47 -170.6(9) 3_435 . . . ?
Cd2 C35 C34 C29 -40.2(11) 4_545 . . . ?
Cd2 C35 C34 C33 141.3(9) 4_545 . . . ?
Cd2 N2A C46A C47A 172.9(11) 3_435 . . . ?
Cd2 N2A C45A C44A -172.2(13) 3_435 . . . ?
O1 C1 C2 C7 18.5(4) . . . . ?
O1 C1 C2 C3 -160.8(2) . . . . ?
O2 C1 C2 C7 -161.5(3) . . . . ?
O2 C1 C2 C3 19.2(4) . . . . ?
O5 C35 C34 C29 36.2(4) . . . . ?
O5 C35 C34 C33 -142.3(3) . . . . ?
O3 C21 C20 C15 -34.0(4) . . . . ?
O3 C21 C20 C19 140.8(3) . . . . ?
O6 C35 C34 C29 -143.6(3) . . . . ?
O6 C35 C34 C33 38.0(4) . . . . ?
O4 C21 C20 C15 149.2(3) . . . . ?
O4 C21 C20 C19 -36.0(4) . . . . ?
N2 C45 C44 C43 0.9(15) . . . . ?
C45 N2 C46 C47 1.5(16) . . . . ?
C45 C44 C43 C47 0.9(12) . . . . ?
C45 C44 C43 C42 -180.0(8) . . . . ?
C44 C43 C47 C46 -1.5(12) . . . . ?
C44 C43 C42 C41 172.9(7) . . . . ?
C43 C47 C46 N2 0.3(15) . . . . ?
C43 C42 C41 C38 -179.6(6) . . . . ?
C47 C43 C42 C41 -8.0(11) . . . . ?
C46 N2 C45 C44 -2.1(17) . . . . ?
C1 C2 C7 C6 -178.0(2) . . . . ?
C1 C2 C3 C4 177.4(2) . . . . ?
N3 C4 C3 C2 -179.3(3) . . . . ?
N3 C4 C5 C6 -178.4(3) . . . . ?
N1 C36 C37 C38 2.1(14) . . . . ?
C36 N1 C40 C39 1.3(17) . . . . ?
C36 C37 C38 C39 -0.4(11) . . . . ?
C36 C37 C38 C41 -178.1(7) . . . . ?
C37 C38 C39 C40 -0.7(10) . . . . ?
C37 C38 C41 C42 -0.3(11) . . . . ?
C38 C39 C40 N1 0.3(14) . . . . ?
C39 C38 C41 C42 -178.0(7) . . . . ?
C40 N1 C36 C37 -2.5(17) . . . . ?
C35 C34 C29 C26 9.3(4) . . . . ?
C35 C34 C29 C30 -176.4(2) . . . . ?
C35 C34 C33 C32 176.1(3) . . . . ?
C2 C7 C6 C5 1.1(4) . . . . ?
C34 C29 C30 C31 -0.3(4) . . . . ?
C34 C33 C32 C31 0.9(4) . . . . ?
C26 C29 C30 C31 174.2(2) . . . . ?
C26 C25 C24 C23 0.0(4) . . . . ?
C26 C27 C28 C23 0.1(4) . . . . ?
C29 C34 C33 C32 -2.4(4) . . . . ?
C29 C26 C25 C24 179.3(2) . . . . ?
C29 C26 C27 C28 -179.4(2) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
C4 N3 C22 C23 94.3(3) . . . . ?
C4 N3 C8 C9 82.1(4) . . . . ?
C25 C26 C29 C34 48.1(4) . . . . ?
C25 C26 C29 C30 -126.2(3) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C25 C24 C23 C22 178.7(2) . . . . ?
C25 C24 C23 C28 -1.0(4) . . . . ?
C7 C2 C3 C4 -1.8(4) . . . . ?
C7 C6 C5 C4 -2.8(4) . . . . ?
C15 C20 C19 C18 3.1(5) . . . . ?
C15 C12 C11 C10 171.0(3) . . . . ?
C15 C16 C17 C18 2.6(5) . . . . ?
C21 C20 C19 C18 -172.0(3) . . . . ?
C24 C23 C22 N3 158.5(2) . . . . ?
C24 C23 C28 C27 0.9(4) . . . . ?
C3 C2 C7 C6 1.2(4) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C20 C15 C12 C13 -35.4(4) . . . . ?
C20 C15 C12 C11 152.6(3) . . . . ?
C20 C15 C16 C17 2.0(4) . . . . ?
C20 C19 C18 C17 1.5(6) . . . . ?
C27 C26 C29 C34 -133.6(3) . . . . ?
C27 C26 C29 C30 52.1(4) . . . . ?
C27 C26 C25 C24 1.0(4) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C22 N3 C4 C3 -11.3(4) . . . . ?
C22 N3 C4 C5 169.3(3) . . . . ?
C22 N3 C8 C9 -104.1(3) . . . . ?
C22 C23 C28 C27 -178.7(3) . . . . ?
C13 C14 C9 C10 -1.8(4) . . . . ?
C13 C14 C9 C8 179.7(3) . . . . ?
C13 C12 C11 C10 -1.1(4) . . . . ?
C14 C13 C12 C15 -172.7(3) . . . . ?
C14 C13 C12 C11 -0.2(4) . . . . ?
C14 C9 C10 C11 0.5(4) . . . . ?
C14 C9 C8 N3 -151.9(3) . . . . ?
C12 C15 C20 C21 -17.8(4) . . . . ?
C12 C15 C20 C19 167.6(3) . . . . ?
C12 C15 C16 C17 -170.8(3) . . . . ?
C12 C13 C14 C9 1.7(4) . . . . ?
C12 C11 C10 C9 1.0(5) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C10 C9 C8 N3 29.7(4) . . . . ?
C33 C34 C29 C26 -172.3(2) . . . . ?
C33 C34 C29 C30 2.0(4) . . . . ?
C28 C23 C22 N3 -21.9(4) . . . . ?
C8 N3 C4 C3 162.1(3) . . . . ?
C8 N3 C4 C5 -17.2(4) . . . . ?
C8 N3 C22 C23 -79.4(3) . . . . ?
C8 C9 C10 C11 178.9(3) . . . . ?
C16 C15 C20 C21 169.9(3) . . . . ?
C16 C15 C20 C19 -4.7(4) . . . . ?
C16 C15 C12 C13 136.8(3) . . . . ?
C16 C15 C12 C11 -35.2(4) . . . . ?
C16 C17 C18 C19 -4.3(6) . . . . ?
C42 C43 C47 C46 179.5(8) . . . . ?
C41 C38 C39 C40 177.1(7) . . . . ?
C42A C43A C44A C45A 177.4(11) . . . . ?
N2A C46A C47A C43A -0.3(19) . . . . ?
C46A N2A C45A C44A 2(2) . . . . ?
C46A C47A C43A C42A -177.1(10) . . . . ?
C46A C47A C43A C44A 1.9(16) . . . . ?
C47A C43A C44A C45A -1.7(16) . . . . ?
C43A C42A C41A C38A 179.9(8) . . . . ?
C43A C44A C45A N2A 0(2) . . . . ?
C45A N2A C46A C47A -2(2) . . . . ?
N1A C36A C37A C38A 0.5(18) . . . . ?
C36A N1A C40A C39A 0(2) . . . . ?
C36A C37A C38A C39A -1.1(14) . . . . ?
C36A C37A C38A C41A 178.1(9) . . . . ?
C37A C38A C39A C40A 1.0(15) . . . . ?
C37A C38A C41A C42A -5.8(14) . . . . ?
C38A C39A C40A N1A -0.4(19) . . . . ?
C39A C38A C41A C42A 173.4(9) . . . . ?
C40A N1A C36A C37A 0(2) . . . . ?
C41A C42A C43A C47A 0.4(16) . . . . ?
C41A C42A C43A C44A -178.6(9) . . . . ?
C41A C38A C39A C40A -178.2(10) . . . . ?

_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 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# 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_20210409-wxj-ls-557-cd-bib
_database_code_depnum_ccdc_archive 'CCDC 2233888'
loop_
_audit_author_name
_audit_author_address
'Guimei Huang'
;Guangxi Normal University 
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H80 Cd3 N8 O14'
_chemical_formula_sum            'C88 H82 Cd3 N8 O15'
_chemical_formula_weight         1828.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C360 H312 Cd12 N40 O48 '
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'
Cd Cd 0.1185 4.6533 '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           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                   38.9381(7)
_cell_length_b                   9.43740(10)
_cell_length_c                   29.5532(5)
_cell_angle_alpha                90
_cell_angle_beta                 132.196(3)
_cell_angle_gamma                90
_cell_volume                     8045.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.886
_cell_measurement_theta_min      3.011
_shelx_estimated_absorpt_T_max   1.00000
_shelx_estimated_absorpt_T_min   0.21297
_exptl_absorpt_coefficient_mu    6.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.409
_exptl_transmission_factor_min   0.333
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24756
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.886
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00   1.00   0.50    1.00    --   43.18 -19.00-120.00   74
  2  ω     38.00  70.00   0.50    3.00    --  109.26 -61.00 -30.00   64
  3  ω     66.00 101.00   0.50    3.00    --  109.26 -77.00  30.00   70
  4  ω     44.00  70.00   0.50    3.00    --  109.26 -61.00  90.00   52
  5  ω     35.00  73.00   0.50    3.00    --  109.26 -62.00  24.00   76
  6  ω     35.00  60.00   0.50    3.00    --  109.26 -61.00  60.00   50
  7  ω     38.00  70.00   0.50    3.00    --  109.26 -61.00 120.00   64
  8  ω     37.00 111.00   0.50    3.00    --  109.26-125.00  30.00  148
  9  ω     88.00 174.00   0.50    3.00    --  109.26  45.00 120.00  172
 10  ω    125.00 175.00   0.50    3.00    --  109.26 125.00   0.00  100
 11  ω     96.00 175.00   0.50    3.00    --  109.26  62.00 161.00  158
 12  ω     95.00 120.00   0.50    3.00    --  109.26 125.00   0.00   50
 13  ω     88.00 138.00   0.50    3.00    --  109.26  61.00 -90.00  100
 14  ω     87.00 172.00   0.50    3.00    --  109.26  61.00  90.00  170
 15  ω    -51.00 -14.00   0.50    3.00    --  -90.25  45.00   0.00   74
 16  ω    -51.00 -22.00   0.50    3.00    --  -90.25  45.00 -60.00   58
 17  ω   -109.00 -20.00   0.50    1.00    --  -43.18 -62.00  24.00  178
 18  ω    -63.00  31.00   0.50    1.00    --  -43.18  62.00 161.00  188
 19  ω   -119.00 -92.00   0.50    3.00    --  -90.25 -94.00 120.00   54
 20  ω   -140.00-115.00   0.50    3.00    --  -90.25 -62.00  24.00   50
 21  ω   -158.00-132.00   0.50    3.00    --  -90.25 -94.00 120.00   52
 22  ω    -73.00 -48.00   0.50    3.00    --  -90.25  62.00 161.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0387652000
_diffrn_orient_matrix_UB_12      -0.0063514000
_diffrn_orient_matrix_UB_13      -0.0014981000
_diffrn_orient_matrix_UB_21      0.0262209000
_diffrn_orient_matrix_UB_22      0.1188866000
_diffrn_orient_matrix_UB_23      0.0481249000
_diffrn_orient_matrix_UB_31      0.0257360000
_diffrn_orient_matrix_UB_32      -0.1116858000
_diffrn_orient_matrix_UB_33      0.0513018000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7518
_reflns_number_total             8071
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.062
_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)+(0.0408P)²+4.1238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C3
 1.23 with sigma of 0.02
 C7-N5
 1.459 with sigma of 0.005
 C6-N5
 1.459 with sigma of 0.005
 N5-C6 = N5-C7
 1.46 with sigma of 0.02
 C3-O2
 1.22 with sigma of 0.005
 C3-C4
 1.497 with sigma of 0.005
 C3-N5
 1.322 with sigma of 0.005
 O2-N5
 2.22 with sigma of 0.04
 O2-C4
 2.37 with sigma of 0.04
 C3-C6 = C3-C7
 2.45 with sigma of 0.04
 Cd01-O2 \\sim Cd01-O2A
 with sigma of 0.02
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
 O2-C3 \\sim O2A-C3A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C4-N5 \\sim C4A-N5A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 O2-N5 \\sim O2A-N5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 N5-C6 \\sim N5A-C6A
 with sigma of 0.02
 N5-C7 \\sim N5A-C7A
 with sigma of 0.02
 C3-N5 \\sim C3A-N5A
 with sigma of 0.02
 Cd01-C3 \\sim Cd01-C3A
 with sigma of 0.04
 O2-C4 \\sim O2A-C4A
 with sigma of 0.04
3. Restrained planarity
 O2, C3, C4, N5, C6, C7
 with sigma of 0.1
4. Others
 Sof(N5A)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=
 Sof(H4Ac)=Sof(C3A)=Sof(O2A)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(H7Ac)=1-FVAR(1)
 Sof(O2)=Sof(C3)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(H4c)=Sof(N5)=Sof(C6)=Sof(H6a)=
 Sof(H6b)=Sof(H6c)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00W(H00a,H00b), C011(H01a,H01b), C01E(H01g,H01h), C01F(H01i,H01j)
5.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00S(H00S), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C01A(H01c), C01B(H01d), C01C(H01e), C01D(H01f), C01G(H01k)
5.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C6A(H6Aa,H6Ab,H6Ac),
 C4A(H4Aa,H4Ab,H4Ac), C7A(H7Aa,H7Ab,H7Ac)
;
_atom_sites_solution_hydrogens   geom
_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
Cd01 Cd 0.500000 0.41151(2) 0.250000 0.03746(6) Uani 1 2 d DS T P . .
Cd02 Cd 0.45651(2) 0.54364(2) 0.32966(2) 0.04371(6) Uani 1 1 d . . . . .
O003 O 0.89781(5) 1.13537(18) 0.77282(7) 0.0497(3) Uani 1 1 d . . . . .
O004 O 0.57456(6) 0.30356(19) 0.64285(7) 0.0555(4) Uani 1 1 d . . . . .
O005 O 0.93879(5) 1.09065(18) 0.74831(7) 0.0517(4) Uani 1 1 d . . . . .
O006 O 0.59640(6) 0.27068(18) 0.73219(7) 0.0526(4) Uani 1 1 d . . . . .
N007 N 0.68403(6) 0.7430(2) 0.58258(7) 0.0497(4) Uani 1 1 d . . . . .
O008 O 0.52410(6) 0.6483(2) 0.38216(8) 0.0692(5) Uani 1 1 d . . . . .
O009 O 0.53204(7) 0.5883(2) 0.31751(8) 0.0705(5) Uani 1 1 d . . . . .
N00A N 0.49023(8) 0.4029(2) 0.41249(9) 0.0573(5) Uani 1 1 d . . . . .
C00B C 0.63835(7) 0.1496(2) 0.71181(9) 0.0405(4) Uani 1 1 d . . . . .
C00C C 0.60046(7) 0.2467(2) 0.69413(9) 0.0422(4) Uani 1 1 d . . . . .
C00D C 0.61751(7) 0.6899(2) 0.47580(8) 0.0397(4) Uani 1 1 d . . . . .
H00D H 0.598052 0.693813 0.483639 0.048 Uiso 1 1 calc R U . . .
C00E C 0.66747(7) 0.1841(2) 0.70107(8) 0.0391(4) Uani 1 1 d . . . . .
C00F C 0.90573(7) 1.1557(2) 0.73892(9) 0.0411(4) Uani 1 1 d . . . . .
C00G C 0.66503(7) 0.7114(2) 0.52380(8) 0.0401(4) Uani 1 1 d . . . . .
N00H N 0.49401(7) 0.2787(2) 0.47880(9) 0.0565(5) Uani 1 1 d . . . . .
C00I C 0.66526(7) 0.3237(2) 0.67567(9) 0.0389(4) Uani 1 1 d . . . . .
C00J C 0.80323(7) 1.1127(2) 0.63891(9) 0.0444(4) Uani 1 1 d . . . . .
C00K C 0.70102(8) 0.0860(2) 0.71745(10) 0.0478(5) Uani 1 1 d . . . . .
H00K H 0.720542 0.107787 0.710673 0.057 Uiso 1 1 calc R U . . .
C00L C 0.66589(8) 0.3321(2) 0.62905(10) 0.0455(4) Uani 1 1 d . . . . .
H00L H 0.667501 0.249071 0.613596 0.055 Uiso 1 1 calc R U . . .
C00M C 0.66124(8) 0.5793(2) 0.67413(9) 0.0434(4) Uani 1 1 d . . . . .
H00M H 0.659773 0.662476 0.689643 0.052 Uiso 1 1 calc R U . . .
C00N C 0.66128(7) 0.5866(2) 0.62696(8) 0.0396(4) Uani 1 1 d . . . . .
C00O C 0.66416(8) 0.4611(2) 0.60536(10) 0.0468(5) Uani 1 1 d . . . . .
H00O H 0.664934 0.463580 0.574594 0.056 Uiso 1 1 calc R U . . .
C00P C 0.66335(8) 0.4503(2) 0.69813(9) 0.0435(4) Uani 1 1 d . . . . .
H00P H 0.663487 0.448032 0.729712 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.82721(8) 1.2382(2) 0.64082(10) 0.0480(5) Uani 1 1 d . . . . .
C00R C 0.59856(7) 0.6627(2) 0.41681(9) 0.0416(4) Uani 1 1 d . . . . .
C00S C 0.82274(7) 0.9782(2) 0.65307(9) 0.0437(4) Uani 1 1 d . . . . .
H00S H 0.851467 0.967181 0.664652 0.052 Uiso 1 1 calc R U . . .
C00T C 0.75735(7) 0.8733(3) 0.63307(8) 0.0463(5) Uani 1 1 d . . . . .
C00U C 0.54787(7) 0.6307(2) 0.36860(9) 0.0470(5) Uani 1 1 d . . . . .
C00V C 0.80020(7) 0.8606(2) 0.65024(9) 0.0452(4) Uani 1 1 d . . . . .
H00V H 0.813976 0.771786 0.659988 0.054 Uiso 1 1 calc R U . . .
C00W C 0.65795(8) 0.7301(2) 0.60114(9) 0.0471(5) Uani 1 1 d . . . . .
H00A H 0.625596 0.749643 0.566094 0.057 Uiso 1 1 calc R U . . .
H00B H 0.668751 0.801856 0.631694 0.057 Uiso 1 1 calc R U . . .
C00X C 0.87560(7) 1.2561(2) 0.68614(10) 0.0440(4) Uani 1 1 d . . . . .
C00Y C 0.73775(8) 1.0068(3) 0.61918(11) 0.0558(5) Uani 1 1 d . . . . .
H00Y H 0.709083 1.017245 0.607812 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.64390(9) 0.0196(2) 0.73865(11) 0.0527(5) Uani 1 1 d . . . . .
H00Z H 0.625003 -0.002733 0.746403 0.063 Uiso 1 1 calc R U . . .
C010 C 0.76022(8) 1.1250(3) 0.62197(11) 0.0554(5) Uani 1 1 d . . . . .
H010 H 0.746423 1.213667 0.612423 0.066 Uiso 1 1 calc R U . . .
C011 C 0.73421(8) 0.7438(3) 0.63218(10) 0.0584(6) Uani 1 1 d . . . . .
H01A H 0.746834 0.660208 0.628751 0.070 Uiso 1 1 calc R U . . .
H01B H 0.741643 0.737918 0.670710 0.070 Uiso 1 1 calc R U . . .
C012 C 0.70588(9) -0.0430(2) 0.74357(11) 0.0560(6) Uani 1 1 d . . . . .
H012 H 0.728439 -0.106927 0.754138 0.067 Uiso 1 1 calc R U . . .
C013 C 0.46769(9) 0.3189(3) 0.42028(11) 0.0604(6) Uani 1 1 d . . . . .
H013 H 0.437123 0.290527 0.388987 0.072 Uiso 1 1 calc R U . . .
C014 C 0.67703(10) -0.0762(3) 0.75385(12) 0.0594(6) Uani 1 1 d . . . . .
H014 H 0.679946 -0.163129 0.771004 0.071 Uiso 1 1 calc R U . . .
C015 C 0.62662(9) 0.6574(3) 0.40367(10) 0.0563(6) Uani 1 1 d . . . . .
H015 H 0.614031 0.641066 0.364032 0.068 Uiso 1 1 calc R U . . .
C016 C 0.69312(8) 0.7023(3) 0.50995(11) 0.0525(5) Uani 1 1 d . . . . .
H016 H 0.725046 0.713460 0.540809 0.063 Uiso 1 1 calc R U . . .
C017 C 0.86934(12) 1.4755(3) 0.63902(17) 0.0761(8) Uani 1 1 d . . . . .
H017 H 0.883306 1.555165 0.638859 0.091 Uiso 1 1 calc R U . . .
C018 C 0.89612(9) 1.3740(3) 0.68441(13) 0.0574(6) Uani 1 1 d . . . . .
H018 H 0.928140 1.384869 0.713980 0.069 Uiso 1 1 calc R U . . .
C01A C 0.53343(10) 0.4176(3) 0.46922(11) 0.0599(6) Uani 1 1 d . . . . .
H01C H 0.557280 0.471836 0.478130 0.072 Uiso 1 1 calc R U . . .
C01B C 0.80168(10) 1.3407(3) 0.59522(14) 0.0706(7) Uani 1 1 d . . . . .
H01D H 0.769766 1.329440 0.564363 0.085 Uiso 1 1 calc R U . . .
C01C C 0.67357(9) 0.6770(3) 0.45061(12) 0.0633(6) Uani 1 1 d . . . . .
H01E H 0.692712 0.672982 0.442261 0.076 Uiso 1 1 calc R U . . .
C01D C 0.53627(9) 0.3412(3) 0.51065(11) 0.0613(6) Uani 1 1 d . . . . .
H01F H 0.561851 0.333060 0.552260 0.074 Uiso 1 1 calc R U . . .
C01E C 0.48054(11) 0.1858(3) 0.50426(15) 0.0687(7) Uani 1 1 d . . . . .
H01G H 0.447385 0.169190 0.473510 0.082 Uiso 1 1 calc R U . . .
H01H H 0.487169 0.233009 0.538557 0.082 Uiso 1 1 calc R U . . .
C01F C 0.50557(12) 0.0445(3) 0.52542(14) 0.0683(7) Uani 1 1 d . . . . .
H01I H 0.538718 0.061704 0.555532 0.082 Uiso 1 1 calc R U . . .
H01J H 0.497485 -0.008382 0.545268 0.082 Uiso 1 1 calc R U . . .
C01G C 0.82229(13) 1.4581(3) 0.59446(18) 0.0846(10) Uani 1 1 d . . . . .
H01K H 0.804287 1.525452 0.563740 0.102 Uiso 1 1 calc R U . . .
O2 O 0.47645(15) 0.2339(5) 0.1849(2) 0.0711(12) Uani 0.622(7) 1 d D . P A 1
C3 C 0.4432(2) 0.2136(8) 0.1296(2) 0.079(3) Uani 0.622(7) 1 d D . P A 1
C4 C 0.3999(2) 0.3012(6) 0.0886(3) 0.0913(19) Uani 0.622(7) 1 d D . P A 1
H4A H 0.400444 0.372516 0.112262 0.137 Uiso 0.622(7) 1 calc R U P A 1
H4B H 0.373304 0.241342 0.069339 0.137 Uiso 0.622(7) 1 calc R U P A 1
H4C H 0.398087 0.345818 0.057871 0.137 Uiso 0.622(7) 1 calc R U P A 1
N5 N 0.4448(2) 0.1017(6) 0.1043(2) 0.101(2) Uani 0.622(7) 1 d D . P A 1
C6 C 0.4081(5) 0.0593(18) 0.0405(4) 0.139(6) Uani 0.622(7) 1 d D . P A 1
H6A H 0.382344 0.022043 0.034495 0.208 Uiso 0.622(7) 1 calc R U P A 1
H6B H 0.419651 -0.012052 0.030507 0.208 Uiso 0.622(7) 1 calc R U P A 1
H6C H 0.398128 0.140180 0.014504 0.208 Uiso 0.622(7) 1 calc R U P A 1
C7 C 0.4856(3) 0.0095(9) 0.1443(4) 0.132(4) Uani 0.622(7) 1 d D . P A 1
H7A H 0.511946 0.055636 0.154462 0.198 Uiso 0.622(7) 1 calc R U P A 1
H7B H 0.479777 -0.078046 0.123652 0.198 Uiso 0.622(7) 1 calc R U P A 1
H7C H 0.491599 -0.009479 0.181032 0.198 Uiso 0.622(7) 1 calc R U P A 1
N5A N 0.4089(3) 0.1786(6) 0.0725(3) 0.072(2) Uani 0.378(7) 1 d D . P A 2
C6A C 0.3944(12) 0.064(3) 0.0288(8) 0.148(12) Uani 0.378(7) 1 d D . P A 2
H6AA H 0.419548 0.040102 0.031228 0.221 Uiso 0.378(7) 1 calc R U P A 2
H6AB H 0.368285 0.094781 -0.011890 0.221 Uiso 0.378(7) 1 calc R U P A 2
H6AC H 0.385808 -0.018135 0.038562 0.221 Uiso 0.378(7) 1 calc R U P A 2
C4A C 0.4867(5) 0.0896(16) 0.1510(6) 0.139(7) Uani 0.378(7) 1 d D . P A 2
H4AA H 0.474195 0.009060 0.124347 0.208 Uiso 0.378(7) 1 calc R U P A 2
H4AB H 0.500510 0.059199 0.191198 0.208 Uiso 0.378(7) 1 calc R U P A 2
H4AC H 0.509726 0.134427 0.152923 0.208 Uiso 0.378(7) 1 calc R U P A 2
C3A C 0.4490(4) 0.1916(16) 0.1274(6) 0.079(5) Uani 0.378(7) 1 d D . P A 2
O2A O 0.4555(3) 0.3022(10) 0.1584(3) 0.085(2) Uani 0.378(7) 1 d D . P A 2
C7A C 0.3713(4) 0.2826(11) 0.0465(5) 0.106(4) Uani 0.378(7) 1 d D . P A 2
H7AA H 0.345057 0.257361 0.004950 0.158 Uiso 0.378(7) 1 calc R U P A 2
H7AB H 0.381949 0.375325 0.047497 0.158 Uiso 0.378(7) 1 calc R U P A 2
H7AC H 0.362472 0.282618 0.069958 0.158 Uiso 0.378(7) 1 calc R U P A 2


_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
Cd01 O005 2.3501(14) 7_666 ?
Cd01 O005 2.3501(14) 8_465 ?
Cd01 O009 2.2313(17) 2_655 ?
Cd01 O009 2.2312(17) . ?
Cd01 O2 2.232(3) . ?
Cd01 O2 2.232(3) 2_655 ?
Cd01 O2A 2.257(6) 2_655 ?
Cd01 O2A 2.257(6) . ?
Cd02 O003 2.3963(16) 8_465 ?
Cd02 O004 2.3502(16) 5_666 ?
Cd02 O005 2.3736(16) 8_465 ?
Cd02 O006 2.3659(16) 5_666 ?
Cd02 O008 2.1965(17) . ?
Cd02 N00A 2.2722(19) . ?
Cd02 C00C 2.690(2) 5_666 ?
Cd02 C00F 2.742(2) 8_465 ?
O003 C00F 1.245(2) . ?
O004 C00C 1.244(3) . ?
O005 C00F 1.277(3) . ?
O006 C00C 1.257(2) . ?
N007 C00G 1.388(2) . ?
N007 C00W 1.448(3) . ?
N007 C011 1.456(3) . ?
O008 C00U 1.242(3) . ?
O009 C00U 1.253(3) . ?
N00A C013 1.313(4) . ?
N00A C01A 1.368(3) . ?
C00B C00C 1.501(3) . ?
C00B C00E 1.406(3) . ?
C00B C00Z 1.397(3) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.397(3) . ?
C00D C00R 1.386(3) . ?
C00E C00I 1.490(3) . ?
C00E C00K 1.396(3) . ?
C00F C00X 1.500(3) . ?
C00G C016 1.405(3) . ?
N00H C013 1.343(3) . ?
N00H C01D 1.364(3) . ?
N00H C01E 1.463(3) . ?
C00I C00L 1.396(3) . ?
C00I C00P 1.392(3) . ?
C00J C00Q 1.485(3) . ?
C00J C00S 1.392(3) . ?
C00J C010 1.394(3) . ?
C00K H00K 0.9300 . ?
C00K C012 1.385(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.384(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.397(3) . ?
C00M C00P 1.384(3) . ?
C00N C00O 1.385(3) . ?
C00N C00W 1.517(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q C00X 1.408(3) . ?
C00Q C01B 1.393(3) . ?
C00R C00U 1.496(3) . ?
C00R C015 1.385(3) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.382(3) . ?
C00T C00V 1.385(3) . ?
C00T C00Y 1.384(4) . ?
C00T C011 1.508(3) . ?
C00V H00V 0.9300 . ?
C00W H00A 0.9700 . ?
C00W H00B 0.9700 . ?
C00X C018 1.391(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.385(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.380(4) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 H012 0.9300 . ?
C012 C014 1.382(4) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01C 1.376(4) . ?
C016 H016 0.9300 . ?
C016 C01C 1.385(3) . ?
C017 H017 0.9300 . ?
C017 C018 1.388(4) . ?
C017 C01G 1.370(5) . ?
C018 H018 0.9300 . ?
C01A H01C 0.9300 . ?
C01A C01D 1.360(3) . ?
C01B H01D 0.9300 . ?
C01B C01G 1.377(4) . ?
C01C H01E 0.9300 . ?
C01D H01F 0.9300 . ?
C01E H01G 0.9700 . ?
C01E H01H 0.9700 . ?
C01E C01F 1.517(4) . ?
C01F C01F 1.509(6) 5_656 ?
C01F H01I 0.9700 . ?
C01F H01J 0.9700 . ?
C01G H01K 0.9300 . ?
O2 C3 1.240(4) . ?
C3 C4 1.501(5) . ?
C3 N5 1.320(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N5 C6 1.463(5) . ?
N5 C7 1.467(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N5A C6A 1.478(15) . ?
N5A C3A 1.296(12) . ?
N5A C7A 1.478(11) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A C3A 1.481(16) . ?
C3A O2A 1.295(12) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?

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
O005 Cd01 O005 179.00(8) 7_666 8_465 ?
O009 Cd01 O005 92.15(7) 2_655 8_465 ?
O009 Cd01 O005 88.59(7) 2_655 7_666 ?
O009 Cd01 O005 88.59(7) . 8_465 ?
O009 Cd01 O005 92.15(7) . 7_666 ?
O009 Cd01 O009 83.18(11) . 2_655 ?
O009 Cd01 O2 97.56(15) . 2_655 ?
O009 Cd01 O2 97.55(15) 2_655 . ?
O009 Cd01 O2 172.61(11) . . ?
O009 Cd01 O2 172.61(11) 2_655 2_655 ?
O009 Cd01 O2A 75.6(3) . 2_655 ?
O009 Cd01 O2A 75.6(3) 2_655 . ?
O009 Cd01 O2A 158.8(3) . . ?
O009 Cd01 O2A 158.8(3) 2_655 2_655 ?
O2 Cd01 O005 80.53(11) 2_655 8_465 ?
O2 Cd01 O005 80.52(11) . 7_666 ?
O2 Cd01 O005 98.72(11) . 8_465 ?
O2 Cd01 O005 98.72(11) 2_655 7_666 ?
O2 Cd01 O2 82.7(3) 2_655 . ?
O2 Cd01 O2A 23.5(2) 2_655 2_655 ?
O2 Cd01 O2A 103.3(3) . 2_655 ?
O2A Cd01 O2A 125.6(5) . 2_655 ?
O003 Cd02 C00C 95.99(6) 8_465 5_666 ?
O003 Cd02 C00F 26.99(5) 8_465 8_465 ?
O004 Cd02 O003 101.82(6) 5_666 8_465 ?
O004 Cd02 O005 144.18(5) 5_666 8_465 ?
O004 Cd02 O006 55.20(5) 5_666 5_666 ?
O004 Cd02 C00C 27.55(6) 5_666 5_666 ?
O004 Cd02 C00F 123.96(6) 5_666 8_465 ?
O005 Cd02 O003 54.70(5) 8_465 8_465 ?
O005 Cd02 C00C 120.02(6) 8_465 5_666 ?
O005 Cd02 C00F 27.74(5) 8_465 8_465 ?
O006 Cd02 O003 93.15(6) 5_666 8_465 ?
O006 Cd02 O005 95.91(6) 5_666 8_465 ?
O006 Cd02 C00C 27.87(6) 5_666 5_666 ?
O006 Cd02 C00F 94.06(6) 5_666 8_465 ?
O008 Cd02 O003 159.80(7) . 8_465 ?
O008 Cd02 O004 97.50(7) . 5_666 ?
O008 Cd02 O005 110.54(6) . 8_465 ?
O008 Cd02 O006 102.77(7) . 5_666 ?
O008 Cd02 N00A 87.18(8) . . ?
O008 Cd02 C00C 103.90(7) . 5_666 ?
O008 Cd02 C00F 137.25(7) . 8_465 ?
N00A Cd02 O003 86.10(7) . 8_465 ?
N00A Cd02 O004 92.60(7) . 5_666 ?
N00A Cd02 O005 110.10(7) . 8_465 ?
N00A Cd02 O006 146.98(7) . 5_666 ?
N00A Cd02 C00C 119.33(7) . 5_666 ?
N00A Cd02 C00F 99.67(7) . 8_465 ?
C00C Cd02 C00F 108.83(6) 5_666 8_465 ?
C00F O003 Cd02 92.14(13) . 8_566 ?
C00C O004 Cd02 91.59(13) . 5_666 ?
Cd01 O005 Cd02 111.91(6) 7_666 8_566 ?
C00F O005 Cd01 150.29(14) . 7_666 ?
C00F O005 Cd02 92.38(12) . 8_566 ?
C00C O006 Cd02 90.55(13) . 5_666 ?
C00G N007 C00W 122.42(17) . . ?
C00G N007 C011 119.21(19) . . ?
C00W N007 C011 115.33(17) . . ?
C00U O008 Cd02 120.71(16) . . ?
C00U O009 Cd01 147.51(18) . . ?
C013 N00A Cd02 124.85(17) . . ?
C013 N00A C01A 105.3(2) . . ?
C01A N00A Cd02 127.30(18) . . ?
C00E C00B C00C 122.22(18) . . ?
C00Z C00B C00C 118.36(19) . . ?
C00Z C00B C00E 119.4(2) . . ?
O004 C00C Cd02 60.86(11) . 5_666 ?
O004 C00C O006 121.7(2) . . ?
O004 C00C C00B 119.35(18) . . ?
O006 C00C Cd02 61.59(11) . 5_666 ?
O006 C00C C00B 118.90(18) . . ?
C00B C00C Cd02 170.11(14) . 5_666 ?
C00G C00D H00D 119.1 . . ?
C00R C00D H00D 119.1 . . ?
C00R C00D C00G 121.83(18) . . ?
C00B C00E C00I 122.43(18) . . ?
C00K C00E C00B 118.47(19) . . ?
C00K C00E C00I 119.04(18) . . ?
O003 C00F Cd02 60.86(11) . 8_566 ?
O003 C00F O005 120.6(2) . . ?
O003 C00F C00X 119.37(18) . . ?
O005 C00F Cd02 59.88(11) . 8_566 ?
O005 C00F C00X 120.00(18) . . ?
C00X C00F Cd02 175.76(15) . 8_566 ?
N007 C00G C00D 122.09(18) . . ?
N007 C00G C016 120.85(18) . . ?
C00D C00G C016 117.05(18) . . ?
C013 N00H C01D 106.9(2) . . ?
C013 N00H C01E 127.2(2) . . ?
C01D N00H C01E 126.0(2) . . ?
C00L C00I C00E 120.90(18) . . ?
C00P C00I C00E 121.45(17) . . ?
C00P C00I C00L 117.64(19) . . ?
C00S C00J C00Q 120.93(19) . . ?
C00S C00J C010 117.7(2) . . ?
C010 C00J C00Q 121.3(2) . . ?
C00E C00K H00K 119.3 . . ?
C012 C00K C00E 121.5(2) . . ?
C012 C00K H00K 119.3 . . ?
C00I C00L H00L 119.3 . . ?
C00O C00L C00I 121.46(19) . . ?
C00O C00L H00L 119.3 . . ?
C00N C00M H00M 119.5 . . ?
C00P C00M H00M 119.5 . . ?
C00P C00M C00N 121.04(19) . . ?
C00M C00N C00W 119.29(18) . . ?
C00O C00N C00M 118.19(19) . . ?
C00O C00N C00W 122.52(17) . . ?
C00L C00O C00N 120.71(18) . . ?
C00L C00O H00O 119.6 . . ?
C00N C00O H00O 119.6 . . ?
C00I C00P H00P 119.5 . . ?
C00M C00P C00I 120.94(18) . . ?
C00M C00P H00P 119.5 . . ?
C00X C00Q C00J 122.48(19) . . ?
C01B C00Q C00J 119.7(2) . . ?
C01B C00Q C00X 117.8(2) . . ?
C00D C00R C00U 118.85(18) . . ?
C015 C00R C00D 120.37(19) . . ?
C015 C00R C00U 120.68(19) . . ?
C00J C00S H00S 119.4 . . ?
C00V C00S C00J 121.2(2) . . ?
C00V C00S H00S 119.4 . . ?
C00V C00T C011 119.6(2) . . ?
C00Y C00T C00V 118.5(2) . . ?
C00Y C00T C011 121.9(2) . . ?
O008 C00U O009 124.2(2) . . ?
O008 C00U C00R 117.24(19) . . ?
O009 C00U C00R 118.6(2) . . ?
C00S C00V C00T 120.8(2) . . ?
C00S C00V H00V 119.6 . . ?
C00T C00V H00V 119.6 . . ?
N007 C00W C00N 114.90(19) . . ?
N007 C00W H00A 108.5 . . ?
N007 C00W H00B 108.5 . . ?
C00N C00W H00A 108.5 . . ?
C00N C00W H00B 108.5 . . ?
H00A C00W H00B 107.5 . . ?
C00Q C00X C00F 121.73(18) . . ?
C018 C00X C00F 118.4(2) . . ?
C018 C00X C00Q 119.7(2) . . ?
C00T C00Y H00Y 119.5 . . ?
C00T C00Y C010 121.0(2) . . ?
C010 C00Y H00Y 119.5 . . ?
C00B C00Z H00Z 119.5 . . ?
C014 C00Z C00B 121.0(2) . . ?
C014 C00Z H00Z 119.5 . . ?
C00J C010 H010 119.6 . . ?
C00Y C010 C00J 120.8(2) . . ?
C00Y C010 H010 119.6 . . ?
N007 C011 C00T 113.82(19) . . ?
N007 C011 H01A 108.8 . . ?
N007 C011 H01B 108.8 . . ?
C00T C011 H01A 108.8 . . ?
C00T C011 H01B 108.8 . . ?
H01A C011 H01B 107.7 . . ?
C00K C012 H012 120.2 . . ?
C014 C012 C00K 119.7(2) . . ?
C014 C012 H012 120.2 . . ?
N00A C013 N00H 112.0(2) . . ?
N00A C013 H013 124.0 . . ?
N00H C013 H013 124.0 . . ?
C00Z C014 C012 120.0(2) . . ?
C00Z C014 H014 120.0 . . ?
C012 C014 H014 120.0 . . ?
C00R C015 H015 120.8 . . ?
C01C C015 C00R 118.5(2) . . ?
C01C C015 H015 120.8 . . ?
C00G C016 H016 119.8 . . ?
C01C C016 C00G 120.4(2) . . ?
C01C C016 H016 119.8 . . ?
C018 C017 H017 120.1 . . ?
C01G C017 H017 120.1 . . ?
C01G C017 C018 119.9(3) . . ?
C00X C018 H018 119.7 . . ?
C017 C018 C00X 120.7(3) . . ?
C017 C018 H018 119.7 . . ?
N00A C01A H01C 125.1 . . ?
C01D C01A N00A 109.8(2) . . ?
C01D C01A H01C 125.1 . . ?
C00Q C01B H01D 119.0 . . ?
C01G C01B C00Q 122.0(3) . . ?
C01G C01B H01D 119.0 . . ?
C015 C01C C016 121.9(2) . . ?
C015 C01C H01E 119.1 . . ?
C016 C01C H01E 119.1 . . ?
N00H C01D H01F 127.0 . . ?
C01A C01D N00H 106.1(2) . . ?
C01A C01D H01F 127.0 . . ?
N00H C01E H01G 109.1 . . ?
N00H C01E H01H 109.1 . . ?
N00H C01E C01F 112.7(2) . . ?
H01G C01E H01H 107.8 . . ?
C01F C01E H01G 109.1 . . ?
C01F C01E H01H 109.1 . . ?
C01E C01F H01I 108.8 . . ?
C01E C01F H01J 108.8 . . ?
C01F C01F C01E 113.8(3) 5_656 . ?
C01F C01F H01I 108.8 5_656 . ?
C01F C01F H01J 108.8 5_656 . ?
H01I C01F H01J 107.7 . . ?
C017 C01G C01B 119.9(3) . . ?
C017 C01G H01K 120.1 . . ?
C01B C01G H01K 120.1 . . ?
C3 O2 Cd01 135.4(4) . . ?
O2 C3 C4 126.3(6) . . ?
O2 C3 N5 117.7(5) . . ?
N5 C3 C4 116.0(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N5 C6 124.9(7) . . ?
C3 N5 C7 117.1(5) . . ?
C6 N5 C7 117.9(8) . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3A N5A C6A 126.6(14) . . ?
C3A N5A C7A 121.9(9) . . ?
C7A N5A C6A 111.6(13) . . ?
N5A C6A H6AA 109.5 . . ?
N5A C6A H6AB 109.5 . . ?
N5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
N5A C3A C4A 120.5(11) . . ?
O2A C3A N5A 117.4(13) . . ?
O2A C3A C4A 121.9(10) . . ?
C3A O2A Cd01 147.6(10) . . ?
N5A C7A H7AA 109.5 . . ?
N5A C7A H7AB 109.5 . . ?
N5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd01 O005 C00F Cd02 -145.7(3) 7_666 . . 8_566 ?
Cd01 O005 C00F O003 -141.7(2) 7_666 . . . ?
Cd01 O005 C00F C00X 39.1(4) 7_666 . . . ?
Cd01 O009 C00U O008 -66.8(4) . . . . ?
Cd01 O009 C00U C00R 113.3(3) . . . . ?
Cd01 O2 C3 C4 -13.7(11) . . . . ?
Cd01 O2 C3 N5 168.8(4) . . . . ?
Cd02 O003 C00F O005 -4.0(2) 8_566 . . . ?
Cd02 O003 C00F C00X 175.15(16) 8_566 . . . ?
Cd02 O004 C00C O006 9.8(2) 5_666 . . . ?
Cd02 O004 C00C C00B -168.67(16) 5_666 . . . ?
Cd02 O005 C00F O003 4.0(2) 8_566 . . . ?
Cd02 O005 C00F C00X -175.11(16) 8_566 . . . ?
Cd02 O006 C00C O004 -9.8(2) 5_666 . . . ?
Cd02 O006 C00C C00B 168.74(16) 5_666 . . . ?
Cd02 O008 C00U O009 20.2(3) . . . . ?
Cd02 O008 C00U C00R -159.93(15) . . . . ?
Cd02 N00A C013 N00H -162.87(17) . . . . ?
Cd02 N00A C01A C01D 162.41(19) . . . . ?
O003 C00F C00X C00Q -56.6(3) . . . . ?
O003 C00F C00X C018 119.6(2) . . . . ?
O005 C00F C00X C00Q 122.5(2) . . . . ?
O005 C00F C00X C018 -61.3(3) . . . . ?
N007 C00G C016 C01C -177.2(2) . . . . ?
N00A C01A C01D N00H -0.2(3) . . . . ?
C00B C00E C00I C00L -135.0(2) . . . . ?
C00B C00E C00I C00P 46.2(3) . . . . ?
C00B C00E C00K C012 0.2(3) . . . . ?
C00B C00Z C014 C012 1.2(4) . . . . ?
C00C C00B C00E C00I 4.7(3) . . . . ?
C00C C00B C00E C00K -178.29(18) . . . . ?
C00C C00B C00Z C014 177.6(2) . . . . ?
C00D C00G C016 C01C 1.7(3) . . . . ?
C00D C00R C00U O008 9.2(3) . . . . ?
C00D C00R C00U O009 -170.8(2) . . . . ?
C00D C00R C015 C01C 1.2(4) . . . . ?
C00E C00B C00C O004 45.2(3) . . . . ?
C00E C00B C00C O006 -133.3(2) . . . . ?
C00E C00B C00Z C014 -1.1(3) . . . . ?
C00E C00I C00L C00O -179.6(2) . . . . ?
C00E C00I C00P C00M -179.91(19) . . . . ?
C00E C00K C012 C014 0.0(4) . . . . ?
C00F C00X C018 C017 -175.2(2) . . . . ?
C00G N007 C00W C00N 90.4(2) . . . . ?
C00G N007 C011 C00T 76.1(3) . . . . ?
C00G C00D C00R C00U 175.77(19) . . . . ?
C00G C00D C00R C015 -0.6(3) . . . . ?
C00G C016 C01C C015 -1.1(4) . . . . ?
N00H C01E C01F C01F -63.9(4) . . . 5_656 ?
C00I C00E C00K C012 177.3(2) . . . . ?
C00I C00L C00O C00N -0.6(3) . . . . ?
C00J C00Q C00X C00F -5.7(3) . . . . ?
C00J C00Q C00X C018 178.1(2) . . . . ?
C00J C00Q C01B C01G -179.2(3) . . . . ?
C00J C00S C00V C00T 0.1(3) . . . . ?
C00K C00E C00I C00L 48.0(3) . . . . ?
C00K C00E C00I C00P -130.8(2) . . . . ?
C00K C012 C014 C00Z -0.6(4) . . . . ?
C00L C00I C00P C00M 1.2(3) . . . . ?
C00M C00N C00O C00L 1.4(3) . . . . ?
C00M C00N C00W N007 144.96(19) . . . . ?
C00N C00M C00P C00I -0.4(3) . . . . ?
C00O C00N C00W N007 -35.4(3) . . . . ?
C00P C00I C00L C00O -0.7(3) . . . . ?
C00P C00M C00N C00O -0.9(3) . . . . ?
C00P C00M C00N C00W 178.8(2) . . . . ?
C00Q C00J C00S C00V -178.74(19) . . . . ?
C00Q C00J C010 C00Y 178.7(2) . . . . ?
C00Q C00X C018 C017 1.0(4) . . . . ?
C00Q C01B C01G C017 0.9(6) . . . . ?
C00R C00D C00G N007 178.0(2) . . . . ?
C00R C00D C00G C016 -0.9(3) . . . . ?
C00R C015 C01C C016 -0.4(4) . . . . ?
C00S C00J C00Q C00X -38.8(3) . . . . ?
C00S C00J C00Q C01B 138.8(2) . . . . ?
C00S C00J C010 C00Y -0.3(3) . . . . ?
C00T C00Y C010 C00J -0.1(4) . . . . ?
C00U C00R C015 C01C -175.0(2) . . . . ?
C00V C00T C00Y C010 0.4(3) . . . . ?
C00V C00T C011 N007 -143.7(2) . . . . ?
C00W N007 C00G C00D 11.8(3) . . . . ?
C00W N007 C00G C016 -169.4(2) . . . . ?
C00W N007 C011 C00T -123.1(2) . . . . ?
C00W C00N C00O C00L -178.2(2) . . . . ?
C00X C00Q C01B C01G -1.5(4) . . . . ?
C00Y C00T C00V C00S -0.4(3) . . . . ?
C00Y C00T C011 N007 38.6(3) . . . . ?
C00Z C00B C00C O004 -133.4(2) . . . . ?
C00Z C00B C00C O006 48.0(3) . . . . ?
C00Z C00B C00E C00I -176.70(19) . . . . ?
C00Z C00B C00E C00K 0.4(3) . . . . ?
C010 C00J C00Q C00X 142.3(2) . . . . ?
C010 C00J C00Q C01B -40.2(3) . . . . ?
C010 C00J C00S C00V 0.2(3) . . . . ?
C011 N007 C00G C00D 171.1(2) . . . . ?
C011 N007 C00G C016 -10.1(3) . . . . ?
C011 N007 C00W C00N -69.6(3) . . . . ?
C011 C00T C00V C00S -178.20(19) . . . . ?
C011 C00T C00Y C010 178.1(2) . . . . ?
C013 N00A C01A C01D 0.2(3) . . . . ?
C013 N00H C01D C01A 0.1(3) . . . . ?
C013 N00H C01E C01F 111.5(3) . . . . ?
C015 C00R C00U O008 -174.4(2) . . . . ?
C015 C00R C00U O009 5.5(3) . . . . ?
C018 C017 C01G C01B 0.7(6) . . . . ?
C01A N00A C013 N00H -0.1(3) . . . . ?
C01B C00Q C00X C00F 176.7(2) . . . . ?
C01B C00Q C00X C018 0.5(3) . . . . ?
C01D N00H C013 N00A -0.1(3) . . . . ?
C01D N00H C01E C01F -68.4(4) . . . . ?
C01E N00H C013 N00A -179.9(2) . . . . ?
C01E N00H C01D C01A -180.0(3) . . . . ?
C01G C017 C018 C00X -1.7(5) . . . . ?
O2 C3 N5 C6 177.8(12) . . . . ?
O2 C3 N5 C7 1.3(11) . . . . ?
C4 C3 N5 C6 0.1(16) . . . . ?
C4 C3 N5 C7 -176.4(7) . . . . ?
N5A C3A O2A Cd01 167.2(8) . . . . ?
C6A N5A C3A C4A 3(3) . . . . ?
C6A N5A C3A O2A 178(2) . . . . ?
C4A C3A O2A Cd01 -18(3) . . . . ?
C7A N5A C3A C4A -176.9(13) . . . . ?
C7A N5A C3A O2A -2(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 36 electrons were 
found in a volume of 280Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.9[H2O] per Asymmetric Unit 
which account for 40 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.332 0.250 33.6 9.1 '0.9 H2O'
2 0.000 0.668 0.750 33.6 9.7 '0.9 H2O'
3 0.113 0.501 0.094 18.1 0.4 ?
4 0.113 0.499 0.594 18.1 0.4 ?
5 0.387 0.001 0.406 18.1 0.7 ?
6 0.387 -0.001 0.906 18.1 0.8 ?
7 0.500 0.168 0.750 33.6 9.7 '0.9 H2O'
8 0.500 0.832 0.250 33.6 9.1 '0.9 H2O'
9 0.613 0.001 0.094 18.1 0.4 ?
10 0.613 -0.001 0.594 18.1 0.4 ?
11 0.887 0.501 0.406 18.1 0.7 ?
12 0.887 0.499 0.906 18.1 0.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 3.991
_oxdiff_exptl_absorpt_empirical_full_min 0.562
