# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2294654'
loop_
_audit_author_name
_audit_author_address
'cheng limin' 'Jiaxing University'
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 Cd N5 O7, 1(C3 H7 N O)'
_chemical_formula_sum            'C45 H36 Cd N6 O8'
_chemical_formula_weight         901.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7214(9)
_cell_length_b                   15.1141(14)
_cell_length_c                   17.2898(19)
_cell_angle_alpha                114.157(10)
_cell_angle_beta                 95.733(9)
_cell_angle_gamma                94.009(9)
_cell_volume                     2053.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1150
_cell_measurement_temperature    300
_cell_measurement_theta_max      71.5110
_cell_measurement_theta_min      5.2060
_shelx_estimated_absorpt_T_max   0.576
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    4.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.1450
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11681
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.179
_diffrn_reflns_theta_min         5.112
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  64.00   1.00    2.50    --   36.83 -77.00-180.00   94
  2  ω      9.00 100.00   1.00    2.50    --   36.83  19.00 120.00   91
  3  ω      1.00  76.00   1.00    2.50    --   36.83 -99.00 120.00   75
  4  ω     10.00 104.00   1.00    2.50    --   36.83  77.00 -60.00   94
  5  ω     57.00 103.00   1.00    2.50    --   36.83 178.00 120.00   46
  6  ω     50.00 102.00   1.00   10.00    --  108.00-111.00  30.00   52
  7  ω     87.00 173.00   1.00   10.00    --  108.00  30.00-120.00   86
  8  ω     38.00 110.00   1.00   10.00    --  108.00 -99.00-122.00   72
  9  ω     40.00 124.00   1.00   10.00    --  108.00 -30.00-180.00   84
 10  ω     41.00 126.00   1.00   10.00    --  108.00 -61.00  90.00   85
 11  ω     38.00 115.00   1.00   10.00    --  108.00 -30.00 -90.00   77
 12  ω     39.00  95.00   1.00   10.00    --  108.00 -95.00 -60.00   56
 13  ω     38.00 113.00   1.00   10.00    --  108.00-111.00 120.00   75
 14  ω    120.00 173.00   1.00   10.00    --  108.00 111.00-180.00   53
 15  ω     47.00 146.00   1.00   10.00    --  108.00 -15.00  30.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180428000
_diffrn_orient_matrix_UB_12      0.0803839000
_diffrn_orient_matrix_UB_13      -0.0326896000
_diffrn_orient_matrix_UB_21      -0.0301555000
_diffrn_orient_matrix_UB_22      0.0764835000
_diffrn_orient_matrix_UB_23      0.0871871000
_diffrn_orient_matrix_UB_31      0.1753808000
_diffrn_orient_matrix_UB_32      0.0188892000
_diffrn_orient_matrix_UB_33      0.0325578000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5157
_reflns_number_total             7754
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7754
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      0.969
_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)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1830
_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, All O(H) groups
2. Restrained distances
 O8-C41
 1.2164 with sigma of 0.01
 N6-C42 = N6-C43
 1.45 with sigma of 0.01
 N6-C41
 1.3625 with sigma of 0.01
 C41-C43
 2.45 with sigma of 0.02
 O8-C42
 2.828 with sigma of 0.02
 C42-C41
 2.45 with sigma of 0.02
 N6-O8
 2.2984 with sigma of 0.02
 C41-C43 \\sim C41A-C43A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 N6-C43 \\sim N6A-C43A
 with sigma of 0.02
 N6A-C42A \\sim N6-C42
 with sigma of 0.02
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O8-C41 \\sim O8A-C41A
 with sigma of 0.02
 N6-C41 \\sim N6A-C41A
 with sigma of 0.02
3. Restrained planarity
 C41, N6, C43, C42
 with sigma of 0.1
 C41A, N6A, C42A, C43A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O8 \\sim C41 \\sim N6 \\sim C43 \\sim C42 \\sim N6A \\sim O8A \\sim C41A \\sim
C43A \\sim C42A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O8) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(O8A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O8, C41, N6, C43, C42, N6A, O8A, C41A, C43A, C42A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(N6A)=Sof(O8A)=Sof(C41A)=Sof(H41A)=Sof(C43A)=Sof(H43d)=Sof(H43e)=Sof(H43f)=
 Sof(C42A)=Sof(H42d)=Sof(H42e)=Sof(H42f)=1-FVAR(1)
 Sof(O8)=Sof(C41)=Sof(H41)=Sof(N6)=Sof(C43)=Sof(H43a)=Sof(H43b)=Sof(H43c)=
 Sof(C42)=Sof(H42a)=Sof(H42b)=Sof(H42c)=FVAR(1)
7.a Riding coordinates:
 C43(H43a,H43b,H43c), C42(H42a,H42b,H42c)
7.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C12(H12a,H12b), C11(H11a,H11b)
7.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C15(H15), C30(H30), C22(H22), C29(H29), C6(H6), C33(H33), C5(H5),
 C1(H1), C16(H16), C34(H34), C25(H25), C18(H18), C46(H46), C13(H13), C17(H17),
 C45(H45), C3(H3), C24(H24), C38(H38), C2(H2), C37(H37), C41(H41), C41A(H41A)
7.d Idealised Me refined as rotating group:
 C43A(H43d,H43e,H43f), C42A(H42d,H42e,H42f)
7.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.35783(7) 0.53126(3) 1.08963(3) 0.04257(15) Uani 1 1 d . . . . .
O3 O 0.3971(7) 0.4054(4) 0.9210(4) 0.0603(15) Uani 1 1 d . . . . .
O2 O 0.2331(8) 0.3850(4) 1.0007(3) 0.0660(17) Uani 1 1 d . . . . .
O4 O 0.3678(7) -0.3237(4) 0.2209(3) 0.0550(13) Uani 1 1 d . . . . .
O5 O 0.1621(7) -0.4344(4) 0.1794(4) 0.0617(16) Uani 1 1 d . . . . .
N3 N 0.0412(7) -0.0391(4) 0.5859(3) 0.0433(13) Uani 1 1 d . . . . .
N5 N -0.1921(7) -0.1481(4) 0.5242(4) 0.0481(15) Uani 1 1 d . . . . .
N4 N -0.1733(7) -0.0211(4) 0.6636(4) 0.0471(14) Uani 1 1 d . . . . .
N1 N 0.5016(8) 1.4627(4) 1.1673(4) 0.0545(16) Uani 1 1 d . . . . .
O1 O 0.6152(8) 1.0296(4) 1.1094(5) 0.0685(17) Uani 1 1 d . . . . .
C19 C 0.2859(9) 0.3575(4) 0.9324(4) 0.0417(15) Uani 1 1 d . . . . .
N2 N 0.2601(8) 0.6230(4) 1.0203(4) 0.0466(14) Uani 1 1 d . . . . .
C26 C -0.0277(9) 0.0061(5) 0.6550(4) 0.0456(16) Uani 1 1 d . . . . .
C32 C 0.2336(9) -0.3538(5) 0.2302(4) 0.0456(17) Uani 1 1 d . . . . .
C20 C 0.2124(9) 0.2633(5) 0.8603(4) 0.0433(16) Uani 1 1 d . . . . .
C21 C 0.2796(9) 0.2171(5) 0.7871(4) 0.0469(17) Uani 1 1 d . . . . .
H21 H 0.375617 0.243688 0.782124 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3329(10) 0.7140(5) 1.0512(5) 0.0491(17) Uani 1 1 d . . . . .
H15 H 0.416323 0.732233 1.094732 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1616(9) -0.2884(5) 0.3060(4) 0.0452(16) Uani 1 1 d . . . . .
C23 C 0.0588(9) 0.0940(5) 0.7271(4) 0.0446(16) Uani 1 1 d . . . . .
C28 C 0.0283(9) -0.1740(5) 0.4472(4) 0.0427(15) Uani 1 1 d . . . . .
C14 C 0.2902(10) 0.7830(5) 1.0216(5) 0.0490(17) Uani 1 1 d . . . . .
C30 C 0.2418(9) -0.2004(5) 0.3659(4) 0.0485(17) Uani 1 1 d . . . . .
H30 H 0.339716 -0.179130 0.358659 0.058 Uiso 1 1 calc R U . . .
C22 C 0.2051(9) 0.1315(5) 0.7210(4) 0.0498(17) Uani 1 1 d . . . . .
H22 H 0.252630 0.099474 0.672932 0.060 Uiso 1 1 calc R U . . .
C29 C 0.1743(9) -0.1443(5) 0.4369(5) 0.0482(17) Uani 1 1 d . . . . .
H29 H 0.228621 -0.086112 0.477829 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5702(11) 1.2196(6) 1.1651(6) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.663617 1.197955 1.176182 0.070 Uiso 1 1 calc R U . . .
C27 C -0.0458(9) -0.1164(5) 0.5234(4) 0.0444(16) Uani 1 1 d . . . . .
C7 C 0.4473(10) 1.1495(5) 1.1261(6) 0.0551(19) Uani 1 1 d . . . . .
C33 C 0.0162(10) -0.3188(5) 0.3157(5) 0.058(2) Uani 1 1 d . . . . .
H33 H -0.037028 -0.377572 0.275032 0.069 Uiso 1 1 calc R U . . .
C35 C -0.2480(9) -0.0977(5) 0.5964(5) 0.0467(16) Uani 1 1 d . . . . .
O7 O -0.9092(11) -0.1869(7) 0.6999(6) 0.106(3) Uani 1 1 d . . . . .
H7 H -0.980004 -0.219515 0.707761 0.159 Uiso 1 1 calc R U . . .
C5 C 0.4917(10) 1.3679(5) 1.1469(5) 0.0532(19) Uani 1 1 d . . . . .
H5 H 0.423804 1.326860 1.098234 0.064 Uiso 1 1 calc R U . . .
O6 O -0.9171(10) -0.3202(8) 0.5763(7) 0.118(3) Uani 1 1 d . . . . .
C1 C 0.6017(12) 1.5219(6) 1.2363(6) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.611426 1.588880 1.251996 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1401(10) 0.5957(5) 0.9572(5) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.090064 0.532195 0.935066 0.067 Uiso 1 1 calc R U . . .
C34 C -0.0519(10) -0.2627(6) 0.3855(5) 0.057(2) Uani 1 1 d . . . . .
H34 H -0.150929 -0.283538 0.391619 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0677(10) 0.2244(6) 0.8671(5) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.023152 0.254377 0.916711 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5743(10) 1.3246(5) 1.1920(6) 0.056(2) Uani 1 1 d . . . . .
C18 C 0.1660(10) 0.7541(6) 0.9553(5) 0.0569(19) Uani 1 1 d . . . . .
H18 H 0.134837 0.796928 0.932334 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4817(11) 1.0469(6) 1.1030(5) 0.055(2) Uani 1 1 d . . . . .
C9 C 0.3494(11) 0.9664(5) 1.0702(5) 0.056(2) Uani 1 1 d . . . . .
C10 C 0.1888(11) 0.9896(6) 1.0545(7) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.114426 0.943387 1.061226 0.080 Uiso 1 1 calc R U . . .
H10B H 0.167593 0.983362 0.996201 0.080 Uiso 1 1 calc R U . . .
C46 C -0.4808(10) -0.0776(6) 0.6734(5) 0.061(2) Uani 1 1 d . . . . .
H46 H -0.428520 -0.019860 0.716126 0.073 Uiso 1 1 calc R U . . .
C39 C -0.7038(11) -0.1975(7) 0.6192(6) 0.065(2) Uani 1 1 d . . . . .
C36 C -0.4096(9) -0.1298(6) 0.6026(5) 0.0518(18) Uani 1 1 d . . . . .
C13 C 0.3882(11) 0.8770(5) 1.0574(5) 0.0541(19) Uani 1 1 d . . . . .
H13 H 0.492304 0.874868 1.073641 0.065 Uiso 1 1 calc R U . . .
C17 C 0.0895(11) 0.6587(6) 0.9244(5) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.004366 0.638343 0.881597 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2825(11) 1.1659(6) 1.1059(7) 0.069(3) Uani 1 1 d . . . . .
H12A H 0.266219 1.231615 1.143682 0.083 Uiso 1 1 calc R U . . .
H12B H 0.264156 1.159384 1.047431 0.083 Uiso 1 1 calc R U . . .
C45 C -0.6303(10) -0.1107(7) 0.6812(6) 0.065(2) Uani 1 1 d . . . . .
H45 H -0.678632 -0.074263 0.727714 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6777(12) 1.3872(7) 1.2612(7) 0.074(3) Uani 1 1 d . . . . .
H3 H 0.739781 1.362682 1.292943 0.089 Uiso 1 1 calc R U . . .
C24 C -0.0101(10) 0.1409(6) 0.7999(5) 0.064(2) Uani 1 1 d . . . . .
H24 H -0.108558 0.116343 0.803593 0.076 Uiso 1 1 calc R U . . .
C38 C -0.6366(11) -0.2467(7) 0.5469(7) 0.072(3) Uani 1 1 d . . . . .
H38 H -0.691367 -0.302632 0.502904 0.087 Uiso 1 1 calc R U . . .
C2 C 0.6897(14) 1.4860(7) 1.2839(7) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.757995 1.528549 1.331744 0.097 Uiso 1 1 calc R U . . .
C11 C 0.1698(12) 1.0932(6) 1.1168(7) 0.073(3) Uani 1 1 d . . . . .
H11A H 0.064438 1.106584 1.106156 0.087 Uiso 1 1 calc R U . . .
H11B H 0.188375 1.099252 1.175083 0.087 Uiso 1 1 calc R U . . .
C40 C -0.8572(12) -0.2398(9) 0.6287(8) 0.079(3) Uani 1 1 d . . . . .
C37 C -0.4917(11) -0.2150(7) 0.5387(6) 0.070(3) Uani 1 1 d . . . . .
H37 H -0.447317 -0.250447 0.490267 0.085 Uiso 1 1 calc R U . . .
O8 O -1.056(2) -0.3030(14) 0.7560(13) 0.127(6) Uani 0.533(11) 1 d D U P A 1
C41 C -1.122(3) -0.3854(15) 0.7173(17) 0.136(5) Uani 0.533(11) 1 d D U P A 1
H41 H -1.083474 -0.434896 0.729284 0.164 Uiso 0.533(11) 1 calc R U P A 1
N6 N -1.249(2) -0.4092(13) 0.6574(13) 0.137(5) Uani 0.533(11) 1 d D U P A 1
C43 C -1.324(4) -0.5092(16) 0.621(2) 0.153(7) Uani 0.533(11) 1 d D U P A 1
H43A H -1.263011 -0.551990 0.581836 0.230 Uiso 0.533(11) 1 d R U P A 1
H43B H -1.424851 -0.512550 0.590996 0.230 Uiso 0.533(11) 1 d R U P A 1
H43C H -1.335451 -0.528890 0.666426 0.230 Uiso 0.533(11) 1 d R U P A 1
C42 C -1.308(4) -0.338(2) 0.629(2) 0.141(6) Uani 0.533(11) 1 d D U P A 1
H42A H -1.247933 -0.275561 0.661429 0.211 Uiso 0.533(11) 1 d R U P A 1
H42B H -1.414413 -0.333851 0.637299 0.211 Uiso 0.533(11) 1 d R U P A 1
H42C H -1.299713 -0.358261 0.569119 0.211 Uiso 0.533(11) 1 d R U P A 1
N6A N -1.262(3) -0.4317(18) 0.6220(16) 0.140(5) Uani 0.467(11) 1 d D U P A 2
O8A O -1.147(3) -0.2852(17) 0.7153(18) 0.144(6) Uani 0.467(11) 1 d D U P A 2
C41A C -1.241(5) -0.3317(18) 0.655(2) 0.139(5) Uani 0.467(11) 1 d D U P A 2
H41A H -1.302129 -0.299749 0.630389 0.167 Uiso 0.467(11) 1 calc R U P A 2
C43A C -1.377(4) -0.477(2) 0.545(2) 0.158(8) Uani 0.467(11) 1 d D U P A 2
H43D H -1.462548 -0.438760 0.551323 0.237 Uiso 0.467(11) 1 calc R U P A 2
H43E H -1.414486 -0.541834 0.536778 0.237 Uiso 0.467(11) 1 calc R U P A 2
H43F H -1.330408 -0.479751 0.496154 0.237 Uiso 0.467(11) 1 calc R U P A 2
C42A C -1.174(4) -0.484(2) 0.662(2) 0.149(7) Uani 0.467(11) 1 d D U P A 2
H42D H -1.072454 -0.489199 0.644494 0.223 Uiso 0.467(11) 1 calc R U P A 2
H42E H -1.226983 -0.548199 0.645301 0.223 Uiso 0.467(11) 1 calc R U P A 2
H42F H -1.163078 -0.448967 0.723359 0.223 Uiso 0.467(11) 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 O3 2.335(6) 2_667 ?
Cd1 O2 2.232(5) . ?
Cd1 O4 2.414(5) 1_566 ?
Cd1 O5 2.363(6) 1_566 ?
Cd1 N1 2.331(7) 1_545 ?
Cd1 N2 2.325(6) . ?
Cd1 C32 2.726(6) 1_566 ?
O3 C19 1.249(10) . ?
O2 C19 1.229(9) . ?
O4 C32 1.276(9) . ?
O5 C32 1.246(9) . ?
N3 C26 1.337(9) . ?
N3 C27 1.337(8) . ?
N5 C27 1.335(10) . ?
N5 C35 1.331(9) . ?
N4 C26 1.348(10) . ?
N4 C35 1.325(9) . ?
N1 C5 1.322(10) . ?
N1 C1 1.339(11) . ?
O1 C8 1.215(11) . ?
C19 C20 1.502(8) . ?
N2 C15 1.337(9) . ?
N2 C16 1.342(10) . ?
C26 C23 1.485(9) . ?
C32 C31 1.510(8) . ?
C20 C21 1.384(10) . ?
C20 C25 1.391(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(11) . ?
C31 C30 1.389(9) . ?
C31 C33 1.367(11) . ?
C23 C22 1.391(11) . ?
C23 C24 1.388(11) . ?
C28 C29 1.373(10) . ?
C28 C27 1.490(9) . ?
C28 C34 1.404(9) . ?
C14 C18 1.398(11) . ?
C14 C13 1.461(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.390(10) . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.356(12) . ?
C6 C4 1.456(10) . ?
C7 C8 1.496(10) . ?
C7 C12 1.506(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(11) . ?
C35 C36 1.486(11) . ?
O7 H7 0.8200 . ?
O7 C40 1.310(15) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(12) . ?
O6 C40 1.218(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(13) . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.388(10) . ?
C4 C3 1.371(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.405(12) . ?
C8 C9 1.497(12) . ?
C9 C10 1.494(13) . ?
C9 C13 1.351(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.526(11) . ?
C46 H46 0.9300 . ?
C46 C36 1.392(11) . ?
C46 C45 1.403(12) . ?
C39 C45 1.370(13) . ?
C39 C38 1.381(14) . ?
C39 C40 1.495(13) . ?
C36 C37 1.393(11) . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.504(13) . ?
C45 H45 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.374(13) . ?
C24 H24 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.361(13) . ?
C2 H2 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C37 H37 0.9300 . ?
O8 C41 1.213(9) . ?
C41 H41 0.9300 . ?
C41 N6 1.358(9) . ?
N6 C43 1.453(9) . ?
N6 C42 1.454(10) . ?
C43 H43A 0.9601 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9599 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9601 . ?
C42 H42C 0.9599 . ?
N6A C41A 1.370(18) . ?
N6A C43A 1.464(19) . ?
N6A C42A 1.46(2) . ?
O8A C41A 1.178(19) . ?
C41A H41A 0.9300 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 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
O3 Cd1 O4 86.65(18) 2_667 1_566 ?
O3 Cd1 O5 141.70(18) 2_667 1_566 ?
O3 Cd1 C32 114.6(2) 2_667 1_566 ?
O2 Cd1 O3 125.3(2) . 2_667 ?
O2 Cd1 O4 147.8(2) . 1_566 ?
O2 Cd1 O5 92.9(2) . 1_566 ?
O2 Cd1 N1 91.4(2) . 1_545 ?
O2 Cd1 N2 98.8(2) . . ?
O2 Cd1 C32 120.0(2) . 1_566 ?
O4 Cd1 C32 27.9(2) 1_566 1_566 ?
O5 Cd1 O4 55.05(18) 1_566 1_566 ?
O5 Cd1 C32 27.2(2) 1_566 1_566 ?
N1 Cd1 O3 83.2(2) 1_545 2_667 ?
N1 Cd1 O4 88.4(2) 1_545 1_566 ?
N1 Cd1 O5 93.7(2) 1_545 1_566 ?
N1 Cd1 C32 91.9(2) 1_545 1_566 ?
N2 Cd1 O3 85.9(2) . 2_667 ?
N2 Cd1 O4 86.3(2) . 1_566 ?
N2 Cd1 O5 92.0(2) . 1_566 ?
N2 Cd1 N1 168.1(2) . 1_545 ?
N2 Cd1 C32 88.4(2) . 1_566 ?
C19 O3 Cd1 165.2(6) . 2_667 ?
C19 O2 Cd1 108.8(5) . . ?
C32 O4 Cd1 89.8(4) . 1_544 ?
C32 O5 Cd1 92.9(5) . 1_544 ?
C26 N3 C27 114.7(6) . . ?
C35 N5 C27 114.1(6) . . ?
C35 N4 C26 114.7(6) . . ?
C5 N1 Cd1 123.8(6) . 1_565 ?
C5 N1 C1 117.4(8) . . ?
C1 N1 Cd1 118.8(5) . 1_565 ?
O3 C19 C20 119.2(6) . . ?
O2 C19 O3 122.4(6) . . ?
O2 C19 C20 118.4(7) . . ?
C15 N2 Cd1 113.5(5) . . ?
C15 N2 C16 118.9(7) . . ?
C16 N2 Cd1 127.6(5) . . ?
N3 C26 N4 124.6(6) . . ?
N3 C26 C23 118.6(7) . . ?
N4 C26 C23 116.8(6) . . ?
O4 C32 Cd1 62.3(3) . 1_544 ?
O4 C32 C31 117.8(6) . . ?
O5 C32 Cd1 60.0(4) . 1_544 ?
O5 C32 O4 122.2(6) . . ?
O5 C32 C31 120.0(7) . . ?
C31 C32 Cd1 177.8(6) . 1_544 ?
C21 C20 C19 122.7(7) . . ?
C21 C20 C25 119.7(6) . . ?
C25 C20 C19 117.5(6) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(7) . . ?
C22 C21 H21 119.7 . . ?
N2 C15 H15 118.3 . . ?
N2 C15 C14 123.5(8) . . ?
C14 C15 H15 118.3 . . ?
C30 C31 C32 121.1(7) . . ?
C33 C31 C32 118.5(6) . . ?
C33 C31 C30 120.4(6) . . ?
C22 C23 C26 120.6(6) . . ?
C24 C23 C26 119.3(7) . . ?
C24 C23 C22 120.0(6) . . ?
C29 C28 C27 121.9(6) . . ?
C29 C28 C34 119.1(6) . . ?
C34 C28 C27 119.0(7) . . ?
C15 C14 C18 117.6(7) . . ?
C15 C14 C13 116.9(8) . . ?
C18 C14 C13 125.2(8) . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.4(7) . . ?
C29 C30 H30 120.3 . . ?
C21 C22 C23 119.6(7) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C28 C29 C30 120.7(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C7 C6 H6 115.9 . . ?
C7 C6 C4 128.1(9) . . ?
C4 C6 H6 115.9 . . ?
N3 C27 C28 117.3(7) . . ?
N5 C27 N3 125.7(6) . . ?
N5 C27 C28 117.0(6) . . ?
C6 C7 C8 115.5(8) . . ?
C6 C7 C12 126.3(7) . . ?
C8 C7 C12 118.2(7) . . ?
C31 C33 H33 119.8 . . ?
C31 C33 C34 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
N5 C35 C36 117.1(6) . . ?
N4 C35 N5 126.2(7) . . ?
N4 C35 C36 116.7(6) . . ?
C40 O7 H7 109.5 . . ?
N1 C5 H5 117.3 . . ?
N1 C5 C4 125.4(8) . . ?
C4 C5 H5 117.3 . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.5(8) . . ?
C2 C1 H1 119.3 . . ?
N2 C16 H16 119.1 . . ?
N2 C16 C17 121.7(7) . . ?
C17 C16 H16 119.1 . . ?
C28 C34 H34 120.0 . . ?
C33 C34 C28 120.1(8) . . ?
C33 C34 H34 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(7) . . ?
C24 C25 H25 120.0 . . ?
C5 C4 C6 124.6(8) . . ?
C3 C4 C6 119.5(8) . . ?
C3 C4 C5 115.5(7) . . ?
C14 C18 H18 120.9 . . ?
C14 C18 C17 118.3(8) . . ?
C17 C18 H18 120.9 . . ?
O1 C8 C7 120.2(8) . . ?
O1 C8 C9 121.0(7) . . ?
C7 C8 C9 118.8(8) . . ?
C10 C9 C8 119.1(7) . . ?
C13 C9 C8 115.5(8) . . ?
C13 C9 C10 125.4(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.9(7) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C36 C46 H46 119.5 . . ?
C36 C46 C45 121.0(8) . . ?
C45 C46 H46 119.5 . . ?
C45 C39 C38 120.0(9) . . ?
C45 C39 C40 120.7(10) . . ?
C38 C39 C40 119.3(9) . . ?
C46 C36 C35 121.0(7) . . ?
C46 C36 C37 118.3(8) . . ?
C37 C36 C35 120.7(7) . . ?
C14 C13 H13 115.3 . . ?
C9 C13 C14 129.4(9) . . ?
C9 C13 H13 115.3 . . ?
C16 C17 C18 120.0(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 C7 110.6(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C46 C45 H45 120.6 . . ?
C39 C45 C46 118.9(8) . . ?
C39 C45 H45 120.6 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.1(9) . . ?
C2 C3 H3 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(8) . . ?
C25 C24 H24 120.0 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.2(9) . . ?
C37 C38 H38 119.4 . . ?
C1 C2 C3 120.1(9) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 C10 110.0(9) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O7 C40 C39 113.8(10) . . ?
O6 C40 O7 125.5(11) . . ?
O6 C40 C39 120.4(12) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(9) . . ?
C38 C37 H37 119.8 . . ?
O8 C41 H41 118.2 . . ?
O8 C41 N6 123.5(14) . . ?
N6 C41 H41 118.2 . . ?
C41 N6 C43 117.7(14) . . ?
C41 N6 C42 121.7(13) . . ?
C43 N6 C42 120.6(18) . . ?
N6 C43 H43A 110.4 . . ?
N6 C43 H43B 109.2 . . ?
N6 C43 H43C 108.8 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C42 H42A 109.4 . . ?
N6 C42 H42B 109.0 . . ?
N6 C42 H42C 110.0 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41A N6A C43A 114(2) . . ?
C41A N6A C42A 121(2) . . ?
C42A N6A C43A 126(3) . . ?
N6A C41A H41A 119.3 . . ?
O8A C41A N6A 121(2) . . ?
O8A C41A H41A 119.3 . . ?
N6A C43A H43D 109.5 . . ?
N6A C43A H43E 109.5 . . ?
N6A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
N6A C42A H42D 109.5 . . ?
N6A C42A H42E 109.5 . . ?
N6A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7 O8 0.82 1.89 2.64(2) 151.8 . yes
O7 H7 O8A 0.82 1.75 2.57(3) 172.4 . yes

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 O3 C19 O2 93.4(19) 2_667 . . . ?
Cd1 O3 C19 C20 -87(2) 2_667 . . . ?
Cd1 O2 C19 O3 3.4(10) . . . . ?
Cd1 O2 C19 C20 -176.1(5) . . . . ?
Cd1 O4 C32 O5 2.7(8) 1_544 . . . ?
Cd1 O4 C32 C31 -177.5(6) 1_544 . . . ?
Cd1 O5 C32 O4 -2.7(9) 1_544 . . . ?
Cd1 O5 C32 C31 177.5(6) 1_544 . . . ?
Cd1 N1 C5 C4 -179.4(7) 1_565 . . . ?
Cd1 N1 C1 C2 -179.6(9) 1_565 . . . ?
Cd1 N2 C15 C14 -177.5(6) . . . . ?
Cd1 N2 C16 C17 176.9(6) . . . . ?
O3 C19 C20 C21 12.7(12) . . . . ?
O3 C19 C20 C25 -164.5(8) . . . . ?
O2 C19 C20 C21 -167.8(8) . . . . ?
O2 C19 C20 C25 15.0(12) . . . . ?
O4 C32 C31 C30 -3.0(12) . . . . ?
O4 C32 C31 C33 178.5(8) . . . . ?
O5 C32 C31 C30 176.8(8) . . . . ?
O5 C32 C31 C33 -1.7(12) . . . . ?
N3 C26 C23 C22 3.4(12) . . . . ?
N3 C26 C23 C24 -178.9(8) . . . . ?
N5 C35 C36 C46 -175.8(8) . . . . ?
N5 C35 C36 C37 6.4(13) . . . . ?
N4 C26 C23 C22 -175.2(8) . . . . ?
N4 C26 C23 C24 2.4(12) . . . . ?
N4 C35 C36 C46 4.0(13) . . . . ?
N4 C35 C36 C37 -173.8(9) . . . . ?
N1 C5 C4 C6 -175.4(9) . . . . ?
N1 C5 C4 C3 -2.5(14) . . . . ?
N1 C1 C2 C3 0.4(19) . . . . ?
O1 C8 C9 C10 -173.4(9) . . . . ?
O1 C8 C9 C13 6.7(13) . . . . ?
C19 C20 C21 C22 -178.1(7) . . . . ?
C19 C20 C25 C24 175.8(8) . . . . ?
N2 C15 C14 C18 -0.9(12) . . . . ?
N2 C15 C14 C13 -175.6(7) . . . . ?
N2 C16 C17 C18 1.6(13) . . . . ?
C26 N3 C27 N5 2.2(12) . . . . ?
C26 N3 C27 C28 -175.9(7) . . . . ?
C26 N4 C35 N5 0.5(12) . . . . ?
C26 N4 C35 C36 -179.4(7) . . . . ?
C26 C23 C22 C21 176.1(7) . . . . ?
C26 C23 C24 C25 -178.6(9) . . . . ?
C32 C31 C30 C29 -177.1(8) . . . . ?
C32 C31 C33 C34 178.0(8) . . . . ?
C20 C21 C22 C23 2.5(13) . . . . ?
C20 C25 C24 C23 2.4(16) . . . . ?
C21 C20 C25 C24 -1.4(14) . . . . ?
C15 N2 C16 C17 -0.8(12) . . . . ?
C15 C14 C18 C17 1.7(12) . . . . ?
C15 C14 C13 C9 -149.8(9) . . . . ?
C31 C30 C29 C28 -1.5(13) . . . . ?
C31 C33 C34 C28 -0.2(14) . . . . ?
C14 C18 C17 C16 -2.1(13) . . . . ?
C30 C31 C33 C34 -0.5(14) . . . . ?
C22 C23 C24 C25 -0.9(15) . . . . ?
C29 C28 C27 N3 -6.3(11) . . . . ?
C29 C28 C27 N5 175.4(8) . . . . ?
C29 C28 C34 C33 0.1(13) . . . . ?
C6 C7 C8 O1 -9.4(13) . . . . ?
C6 C7 C8 C9 172.1(8) . . . . ?
C6 C7 C12 C11 -143.8(10) . . . . ?
C6 C4 C3 C2 175.8(11) . . . . ?
C27 N3 C26 N4 -0.3(12) . . . . ?
C27 N3 C26 C23 -178.8(7) . . . . ?
C27 N5 C35 N4 1.1(12) . . . . ?
C27 N5 C35 C36 -179.0(7) . . . . ?
C27 C28 C29 C30 178.8(8) . . . . ?
C27 C28 C34 C33 -178.0(8) . . . . ?
C7 C6 C4 C5 -37.1(15) . . . . ?
C7 C6 C4 C3 150.2(10) . . . . ?
C7 C8 C9 C10 5.1(13) . . . . ?
C7 C8 C9 C13 -174.8(8) . . . . ?
C7 C12 C11 C10 -61.9(11) . . . . ?
C33 C31 C30 C29 1.4(13) . . . . ?
C35 N5 C27 N3 -2.6(12) . . . . ?
C35 N5 C27 C28 175.5(7) . . . . ?
C35 N4 C26 N3 -0.9(12) . . . . ?
C35 N4 C26 C23 177.6(7) . . . . ?
C35 C36 C37 C38 176.6(10) . . . . ?
C5 N1 C1 C2 -0.3(15) . . . . ?
C5 C4 C3 C2 2.5(16) . . . . ?
C1 N1 C5 C4 1.4(14) . . . . ?
C16 N2 C15 C14 0.4(12) . . . . ?
C34 C28 C29 C30 0.7(13) . . . . ?
C34 C28 C27 N3 171.8(7) . . . . ?
C34 C28 C27 N5 -6.5(11) . . . . ?
C25 C20 C21 C22 -1.0(13) . . . . ?
C4 C6 C7 C8 177.5(8) . . . . ?
C4 C6 C7 C12 -3.7(16) . . . . ?
C4 C3 C2 C1 -1.7(19) . . . . ?
C18 C14 C13 C9 36.0(14) . . . . ?
C8 C7 C12 C11 35.0(12) . . . . ?
C8 C9 C10 C11 -31.3(13) . . . . ?
C8 C9 C13 C14 -176.1(8) . . . . ?
C9 C10 C11 C12 60.2(11) . . . . ?
C10 C9 C13 C14 4.0(16) . . . . ?
C46 C36 C37 C38 -1.3(16) . . . . ?
C39 C38 C37 C36 -2.0(18) . . . . ?
C36 C46 C45 C39 2.2(15) . . . . ?
C13 C14 C18 C17 175.9(8) . . . . ?
C13 C9 C10 C11 148.6(9) . . . . ?
C12 C7 C8 O1 171.8(9) . . . . ?
C12 C7 C8 C9 -6.7(12) . . . . ?
C45 C46 C36 C35 -176.7(9) . . . . ?
C45 C46 C36 C37 1.2(15) . . . . ?
C45 C39 C38 C37 5.5(17) . . . . ?
C45 C39 C40 O7 -0.3(15) . . . . ?
C45 C39 C40 O6 -175.0(11) . . . . ?
C24 C23 C22 C21 -1.5(13) . . . . ?
C38 C39 C45 C46 -5.5(15) . . . . ?
C38 C39 C40 O7 179.8(10) . . . . ?
C38 C39 C40 O6 5.2(17) . . . . ?
C40 C39 C45 C46 174.7(9) . . . . ?
C40 C39 C38 C37 -174.6(10) . . . . ?
O8 C41 N6 C43 -175(3) . . . . ?
O8 C41 N6 C42 6(4) . . . . ?
C43A N6A C41A O8A -177(5) . . . . ?
C42A N6A C41A O8A 3(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 1.293
_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_3
_database_code_depnum_ccdc_archive 'CCDC 2294656'
loop_
_audit_author_name
_audit_author_address
'Liming Cheng' 'Jiaxing University'
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H29 Co N5 O7, 2(C4 H9 N O)'
_chemical_formula_sum            'C50 H47 Co N7 O9'
_chemical_formula_weight         948.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6124(3)
_cell_length_b                   14.9026(5)
_cell_length_c                   17.2025(6)
_cell_angle_alpha                82.802(3)
_cell_angle_beta                 81.793(3)
_cell_angle_gamma                87.487(3)
_cell_volume                     2418.92(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      76.3350
_cell_measurement_theta_min      2.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_unetI/netI     0.1429
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36110
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.876
_diffrn_reflns_theta_min         2.614
_diffrn_ambient_temperature      300.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  56.00   0.50    0.10    --   47.82  64.00  87.00   50
  2  ω     72.00 115.00   0.50    0.10    --   47.82  64.00  87.00   86
  3  ω     89.00 171.00   0.50    0.40    --  106.49  64.00  87.00  164
  4  ω     96.00 178.00   0.50    0.40    --  106.49  45.00  30.00  164
  5  ω     96.00 167.00   0.50    0.40    --  106.49  30.00   0.00  142
  6  ω    101.00 131.00   0.50    0.40    --  106.49 125.00 -90.00   60
  7  ω     97.00 125.00   0.50    0.40    --  106.49 125.00-150.00   56
  8  ω    152.00 178.00   0.50    0.40    --  106.49 125.00 -90.00   52
  9  ω    129.00 154.00   0.50    0.40    --  106.49 125.00   0.00   50
 10  ω     95.00 172.00   0.50    0.40    --  106.49  45.00-150.00  154
 11  ω      0.00  27.00   0.50    0.10    --   47.82 -19.00-150.00   54
 12  ω     -2.00  24.00   0.50    0.10    --   47.82 -64.00 -49.00   52
 13  ω     25.00  62.00   0.50    0.10    --   47.82 -64.00 -49.00   74
 14  ω     38.00  96.00   0.50    0.10    --   47.82-125.00 -30.00  116
 15  ω     38.00 111.00   0.50    0.40    --  106.49-125.00 -60.00  146
 16  ω     37.00 108.00   0.50    0.40    --  106.49-112.00 -40.48  142
 17  ω     36.00  63.00   0.50    0.40    --  106.49-106.00 -38.58   54
 18  ω     44.00 110.00   0.50    0.40    --  106.49-125.00-120.00  132
 19  ω     76.00 104.00   0.50    0.40    --  106.49 -94.00 -60.00   56
 20  ω     82.00 107.00   0.50    0.40    --  106.49-106.00 -38.58   50
 21  ω     40.00 105.00   0.50    0.40    --  106.49-125.00-150.00  130
 22  ω     83.00 111.00   0.50    0.40    --  106.49-125.00 -90.00   56
 23  ω     72.00 102.00   0.50    0.40    --  106.49 -94.00   0.00   60
 24  ω     60.00 104.00   0.50    0.40    --  106.49 -94.00  30.00   88
 25  ω     38.00  63.00   0.50    0.40    --  106.49-125.00  30.00   50
 26  ω     35.00 111.00   0.50    0.40    --  106.49-125.00  90.00  152
 27  ω     36.00 108.00   0.50    0.40    --  106.49-113.00 156.41  144
 28  ω     39.00  64.00   0.50    0.40    --  106.49 -61.00 120.00   50
 29  ω     34.00  59.00   0.50    0.40    --  106.49 -61.00  90.00   50
 30  ω     38.00  99.00   0.50    0.40    --  106.49 -77.00  60.00  122
 31  ω     71.00  96.00   0.50    0.40    --  106.49 -77.00  30.00   50
 32  ω     43.00  68.00   0.50    0.40    --  106.49 -77.00  30.00   50
 33  ω     34.00  76.00   0.50    0.40    --  106.49 -64.00 -49.00   84
 34  ω     44.00  71.00   0.50    0.40    --  106.49 -61.00 -30.00   54
 35  ω     78.00 104.00   0.50    0.40    --  106.49-125.00  30.00   52
 36  ω    -64.00  20.00   0.50    0.10    --  -47.82  64.00  87.00  168
 37  ω    -69.00 -44.00   0.50    0.40    --  -86.25  64.00  87.00   50
 38  ω    -51.00 -14.00   0.50    0.40    --  -86.25  45.00  90.00   74
 39  ω    -45.00 -20.00   0.50    0.40    --  -86.25  45.00 -60.00   50
 40  ω    -51.00 -15.00   0.50    0.40    --  -86.25  45.00 -90.00   72
 41  ω    -70.00 -45.00   0.50    0.40    --  -86.25  61.00 -90.00   50
 42  ω    -46.00 -20.00   0.50    0.40    --  -86.25  45.00-150.00   52
 43  ω    -41.00 -14.00   0.50    0.40    --  -86.25  45.00-120.00   54
 44  ω   -157.00 -87.00   0.50    0.40    --  -86.25 -15.00 150.00  140
 45  ω   -140.00 -70.00   0.50    0.40    --  -86.25 -64.00 -49.00  140
 46  ω   -119.00 -30.00   0.50    0.10    --  -47.82 -64.00 -49.00  178
 47  ω   -121.00 -93.00   0.50    0.10    --  -47.82 -19.00-120.00   56
 48  ω   -119.00 -73.00   0.50    0.10    --  -47.82-125.00-120.00   92
 49  ω   -115.00 -84.00   0.50    0.10    --  -47.82-125.00 -90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1140553000
_diffrn_orient_matrix_UB_12      0.0710811000
_diffrn_orient_matrix_UB_13      -0.0065606000
_diffrn_orient_matrix_UB_21      0.0402107000
_diffrn_orient_matrix_UB_22      -0.0102560000
_diffrn_orient_matrix_UB_23      -0.0884548000
_diffrn_orient_matrix_UB_31      -0.1077650000
_diffrn_orient_matrix_UB_32      0.0755439000
_diffrn_orient_matrix_UB_33      -0.0209766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5324
_reflns_number_total             9814
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         9814
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0850P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2154
_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, All O(H) groups
2. Restrained distances
 N9-C2AA = N9-C3AA = N9-C0AA
 1.45 with sigma of 0.01
 O0AA-C0AA
 1.2 with sigma of 0.02
 C1AA-C0AA
 1.51 with sigma of 0.01
 N0AA-C6AA = N0AA-C5AA = N0AA-C4AA
 1.45 with sigma of 0.01
 C7AA-C4AA
 1.51 with sigma of 0.01
 O1AA-C4AA
 1.2 with sigma of 0.01
 N1AA-C0BA = N1AA-C1BA = N1AA-C8AA
 1.45 with sigma of 0.01
 C9AA-C8AA
 1.51 with sigma of 0.01
 O2AA-C8AA
 1.2 with sigma of 0.01
 O4-H4 = O3-H3
 0.82 with sigma of 0.02
 N2-C56 \\sim C56-C23 \\sim C26-C23 \\sim C36-C26 \\sim C57-C36 \\sim N2-C57
 with sigma of 0.02
 N1-C60 \\sim N1-C58 \\sim C22-C58 \\sim C29-C22 \\sim C59-C29 \\sim C59-C60
 with sigma of 0.02
3. Restrained planarity
 N2, C23, C26, C36, C56, C57
 with sigma of 0.1
 N1, C22, C29, C58, C59, C60
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C41)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(N9) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(O2AA) \\sim Ueq, Uanis(C3BA)
\\sim Ueq, Uanis(C4BA) \\sim Ueq, Uanis(O3AA) \\sim Ueq, Uanis(C2BA) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N2, C1, C2, C3, C4, C5, C23, C26, C36, C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C22, C29, C30, C31, C32, C33, C34, C58, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C22)=Sof(H22)=Sof(C29)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=
 Sof(H60)=1-FVAR(1)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=FVAR(1)
 Fixed Sof: H4(0.5) O7(0.5) O8(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5)
 C4(0.5) H4A(0.5) C5(0.5) H5(0.5) C23(0.5) H23(0.5) C26(0.5) C36(0.5) H36(0.5)
 C40(0.5) C41(0.5) H41(0.5) C42(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5)
 H44(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) C47(0.5) C48(0.5) C49(0.5)
 C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5)
 C56(0.5) H56(0.5) C57(0.5) H57(0.5) O0AA(0.5) N9(0.5) C0AA(0.5) C3AA(0.5)
 H3AA(0.5) H3AB(0.5) H3AC(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
 C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) O1AA(0.5) N0AA(0.5) C5AA(0.5)
 H5AA(0.5) H5AB(0.5) H5AC(0.5) C4AA(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5)
 H6AC(0.5) C7AA(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) N1AA(0.5) C8AA(0.5)
 O2AA(0.5) C0BA(0.5) H0BA(0.5) H0BB(0.5) H0BC(0.5) C9AA(0.5) H9AA(0.5)
 H9AB(0.5) H9AC(0.5) C1BA(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) O3AA(0.5)
 N2AA(0.5) C2BA(0.5) C3BA(0.5) H3BA(0.5) H3BB(0.5) H3BC(0.5) C4BA(0.5)
 H4BA(0.5) H4BB(0.5) H4BC(0.5) C5BA(0.5) H5BA(0.5) H5BB(0.5) H5BC(0.5) H3(0.5)
7.a Riding coordinates:
 O4(H4)
7.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4A), C5(H5), C11(H11), C12(H12), C15(H15), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39),
 C41(H41), C44(H44), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60)
7.d Fitted hexagon refined as free rotating group:
 N2(C1,C2,C3,C4,C5), C30(C31,C32,C33,N1,C34)
7.e Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C5AA(H5AA,
 H5AB,H5AC), C6AA(H6AA,H6AB,H6AC), C7AA(H7AA,H7AB,H7AC), C0BA(H0BA,H0BB,H0BC),
 C9AA(H9AA,H9AB,H9AC), C1BA(H1BA,H1BB,H1BC), C3BA(H3BA,H3BB,H3BC), C4BA(H4BA,
 H4BB,H4BC), C5BA(H5BA,H5BB,H5BC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.35752(7) 0.53926(4) 1.07558(4) 0.0386(2) Uani 1 1 d . . . . .
O1 O -0.2835(3) 0.5690(2) 0.96097(16) 0.0507(7) Uani 1 1 d . . . . .
O2 O -0.4666(3) 0.5357(2) 0.90628(17) 0.0543(8) Uani 1 1 d . . . . .
O3 O 0.7941(5) 0.8128(3) 0.5647(3) 0.0964(14) Uani 1 1 d D . . . .
O4 O 0.8167(5) 0.8199(4) 0.4349(3) 0.1130(17) Uani 1 1 d D . . . .
H4 H 0.8987 0.8302 0.4385 0.169 Uiso 0.5 1 d DR . P A 1
O5 O -0.3513(3) 0.5349(2) 0.19880(18) 0.0552(8) Uani 1 1 d . . . . .
O6 O -0.1791(3) 0.6031(2) 0.11950(18) 0.0599(8) Uani 1 1 d . . . . .
O7 O -0.0497(8) -0.0368(5) 1.1626(7) 0.093(3) Uani 0.5 1 d . U P B 1
O8 O -0.0563(8) -0.0342(5) 1.0824(7) 0.095(3) Uani 0.5 1 d . U P C 2
N2 N 0.5043(4) -0.3426(2) 1.0797(2) 0.0519(9) Uani 1 1 d D U . . .
C1 C 0.4960(7) -0.2872(4) 1.0092(2) 0.046(3) Uani 0.5 1 d G U P C 2
H1 H 0.5581 -0.2966 0.9641 0.055 Uiso 0.5 1 calc R . P C 2
C2 C 0.3949(9) -0.2177(5) 1.0060(4) 0.046(2) Uani 0.5 1 d G U P C 2
H2 H 0.3893 -0.1806 0.9589 0.055 Uiso 0.5 1 calc R . P C 2
C3 C 0.3022(9) -0.2037(5) 1.0734(6) 0.051(3) Uani 0.5 1 d G U P C 2
C4 C 0.3105(10) -0.2591(7) 1.1440(5) 0.067(4) Uani 0.5 1 d G U P C 2
H4A H 0.2485 -0.2497 1.1891 0.081 Uiso 0.5 1 calc R . P C 2
C5 C 0.4116(8) -0.3286(6) 1.1471(3) 0.070(5) Uani 0.5 1 d G U P C 2
H5 H 0.4172 -0.3657 1.1943 0.084 Uiso 0.5 1 calc R . P C 2
N3 N 0.1177(4) 0.6549(3) 0.5937(2) 0.0532(9) Uani 1 1 d . . . . .
N4 N -0.0681(4) 0.6084(3) 0.5330(2) 0.0524(9) Uani 1 1 d . . . . .
N5 N 0.1459(4) 0.6529(3) 0.4550(2) 0.0572(10) Uani 1 1 d . . . . .
C6 C -0.3427(4) 0.5572(3) 0.9024(2) 0.0415(9) Uani 1 1 d . . . . .
C7 C -0.2356(5) 0.5756(3) 0.1874(3) 0.0494(11) Uani 1 1 d . . . . .
C8 C -0.2563(4) 0.5749(3) 0.8226(2) 0.0437(9) Uani 1 1 d . . . . .
C9 C -0.1685(5) 0.5892(3) 0.2582(3) 0.0509(11) Uani 1 1 d . . . . .
C10 C -0.0977(4) 0.6074(3) 0.6743(2) 0.0483(10) Uani 1 1 d . . . . .
C11 C -0.3137(5) 0.5650(3) 0.7547(2) 0.0526(11) Uani 1 1 d . . . . .
H11 H -0.4061 0.5470 0.7588 0.063 Uiso 1 1 calc R . . . .
C12 C -0.2356(4) 0.5815(3) 0.6817(2) 0.0529(11) Uani 1 1 d . . . . .
H12 H -0.2758 0.5752 0.6367 0.063 Uiso 1 1 calc R . . . .
C13 C -0.0487(4) 0.6109(3) 0.3922(2) 0.0507(11) Uani 1 1 d . . . . .
C14 C 0.0143(5) 0.6247(3) 0.4641(2) 0.0508(11) Uani 1 1 d . . . . .
C15 C -0.2412(5) 0.5659(4) 0.3329(3) 0.0553(11) Uani 1 1 d . . . . .
H15 H -0.3306 0.5425 0.3382 0.066 Uiso 1 1 calc R . . . .
C16 C -0.0109(4) 0.6241(3) 0.5967(2) 0.0470(10) Uani 1 1 d . . . . .
C17 C -0.1197(5) 0.5997(4) 0.8160(2) 0.0569(12) Uani 1 1 d . . . . .
H17 H -0.0803 0.6050 0.8615 0.068 Uiso 1 1 calc R . . . .
C18 C -0.1819(5) 0.5771(4) 0.3999(3) 0.0567(12) Uani 1 1 d . . . . .
H18 H -0.2318 0.5618 0.4499 0.068 Uiso 1 1 calc R . . . .
C19 C -0.0391(5) 0.6171(4) 0.7427(2) 0.0547(12) Uani 1 1 d . . . . .
H19 H 0.0533 0.6352 0.7389 0.066 Uiso 1 1 calc R . . . .
C20 C 0.1928(5) 0.6665(3) 0.5217(3) 0.0519(11) Uani 1 1 d . . . . .
C21 C 0.0256(5) 0.6326(4) 0.3177(3) 0.0658(14) Uani 1 1 d . . . . .
H21 H 0.1161 0.6545 0.3123 0.079 Uiso 1 1 calc R . . . .
C22 C -0.0682(10) 0.3113(7) 1.0183(10) 0.058(3) Uani 0.65(3) 1 d D U P C 2
H22 H 0.0034 0.3025 0.9774 0.070 Uiso 0.65(3) 1 calc R . P C 2
C23 C 0.3713(13) -0.2120(8) 1.0371(8) 0.060(3) Uani 0.5 1 d D U P B 1
H23 H 0.3561 -0.1691 0.9948 0.072 Uiso 0.5 1 calc R . P B 1
C24 C 0.3374(5) 0.6986(3) 0.5163(3) 0.0546(11) Uani 1 1 d . . . . .
C25 C -0.0358(6) 0.6215(4) 0.2504(3) 0.0664(14) Uani 1 1 d . . . . .
H25 H 0.0140 0.6361 0.2003 0.080 Uiso 1 1 calc R . . . .
C26 C 0.2949(13) -0.2080(8) 1.1086(7) 0.058(3) Uani 0.5 1 d D U P B 1
C27 C 0.4191(5) 0.7170(4) 0.4449(3) 0.0706(15) Uani 1 1 d . . . . .
H27 H 0.3838 0.7080 0.3989 0.085 Uiso 1 1 calc R . . . .
C28 C 0.3916(5) 0.7113(4) 0.5842(3) 0.0720(15) Uani 1 1 d . . . . .
H28 H 0.3378 0.6978 0.6334 0.086 Uiso 1 1 calc R . . . .
C29 C -0.1100(10) 0.2422(6) 1.0763(11) 0.057(3) Uani 0.65(3) 1 d D U P C 2
C30 C -0.2440(16) 0.2690(6) 1.1599(8) 0.041(4) Uani 0.35(3) 1 d . U P B 1
H30 H -0.2850 0.2306 1.2032 0.050 Uiso 0.35(3) 1 calc R . P C 1
C31 C -0.1273(15) 0.2393(4) 1.1114(12) 0.035(4) Uani 0.35(3) 1 d G U P B 1
C32 C -0.0659(12) 0.2966(7) 1.0468(11) 0.042(4) Uani 0.35(3) 1 d G U P B 1
H32 H 0.0122 0.2767 1.0144 0.050 Uiso 0.35(3) 1 calc R . P C 1
C33 C -0.1212(9) 0.3836(7) 1.0307(6) 0.054(5) Uani 0.35(3) 1 d G U P B 1
H33 H -0.0801 0.4220 0.9875 0.065 Uiso 0.35(3) 1 calc R . P C 1
N1 N -0.2379(3) 0.4133(2) 1.0792(2) 0.0491(8) Uani 1 1 d DG U . . .
C34 C -0.2993(11) 0.3560(6) 1.1438(5) 0.052(5) Uani 0.35(3) 1 d G U P B 1
H34 H -0.3774 0.3758 1.1763 0.062 Uiso 0.35(3) 1 calc R . P C 1
C35 C 0.5543(6) 0.7489(4) 0.4396(4) 0.0762(16) Uani 1 1 d . . . . .
H35 H 0.6095 0.7601 0.3905 0.091 Uiso 1 1 calc R . . . .
C36 C 0.3276(15) -0.2743(10) 1.1639(8) 0.076(4) Uani 0.5 1 d D U P B 1
H36 H 0.2794 -0.2765 1.2150 0.091 Uiso 0.5 1 calc R . P B 1
C37 C 0.6062(5) 0.7640(4) 0.5074(3) 0.0655(13) Uani 1 1 d . . . . .
C38 C 0.7486(6) 0.8015(4) 0.5026(5) 0.087(2) Uani 1 1 d . . . . .
C39 C 0.5256(6) 0.7442(4) 0.5796(4) 0.0787(16) Uani 1 1 d . . . . .
H39 H 0.5609 0.7530 0.6256 0.094 Uiso 1 1 calc R . . . .
C40 C 0.0519(10) 0.1052(6) 1.0382(7) 0.055(2) Uani 0.5 1 d . . P C 2
C41 C -0.0635(12) 0.1453(7) 1.0729(8) 0.058(3) Uani 0.5 1 d . U P C 2
H41 H -0.1286 0.1045 1.1007 0.070 Uiso 0.5 1 calc R . P C 2
C42 C 0.0459(10) 0.1021(7) 1.1008(7) 0.059(3) Uani 0.5 1 d . . P B 1
C43 C 0.1704(9) 0.1491(6) 0.9861(7) 0.059(2) Uani 0.5 1 d . U P C 2
H43A H 0.1801 0.2094 1.0000 0.071 Uiso 0.5 1 calc R . P C 2
H43B H 0.1518 0.1548 0.9317 0.071 Uiso 0.5 1 calc R . P C 2
C44 C 0.1823(12) -0.1393(8) 1.1235(8) 0.057(3) Uani 0.5 1 d . U P B 1
H44 H 0.1007 -0.1604 1.1551 0.069 Uiso 0.5 1 calc R . P B 1
C45 C 0.1749(11) 0.1466(8) 1.0576(9) 0.080(3) Uani 0.5 1 d . U P B 1
H45A H 0.1798 0.2064 1.0737 0.096 Uiso 0.5 1 calc R . P B 1
H45B H 0.1699 0.1537 1.0013 0.096 Uiso 0.5 1 calc R . P B 1
C46 C 0.1839(10) -0.0486(6) 1.0378(8) 0.055(2) Uani 0.5 1 d . . P C 2
C47 C 0.1817(10) -0.0538(7) 1.0987(8) 0.060(3) Uani 0.5 1 d . . P B 1
C48 C 0.0519(11) 0.0017(7) 1.1243(7) 0.062(3) Uani 0.5 1 d . U P B 1
C49 C 0.0507(10) 0.0051(7) 1.0545(7) 0.063(3) Uani 0.5 1 d . U P C 2
C50 C 0.2997(10) -0.0029(7) 0.9821(7) 0.061(2) Uani 0.5 1 d . U P C 2
H50A H 0.2843 -0.0070 0.9281 0.073 Uiso 0.5 1 calc R . P C 2
H50B H 0.3883 -0.0338 0.9902 0.073 Uiso 0.5 1 calc R . P C 2
C51 C 0.3020(12) -0.0022(8) 1.0498(9) 0.081(3) Uani 0.5 1 d . U P B 1
H51A H 0.2905 0.0027 0.9943 0.098 Uiso 0.5 1 calc R . P B 1
H51B H 0.3898 -0.0349 1.0565 0.098 Uiso 0.5 1 calc R . P B 1
C52 C 0.3076(12) 0.0914(8) 1.0741(10) 0.091(4) Uani 0.5 1 d . U P B 1
H52A H 0.3898 0.1217 1.0450 0.110 Uiso 0.5 1 calc R . P B 1
H52B H 0.3156 0.0867 1.1301 0.110 Uiso 0.5 1 calc R . P B 1
C53 C 0.3082(11) 0.0941(7) 0.9935(8) 0.072(3) Uani 0.5 1 d . U P C 2
H53A H 0.3821 0.1216 0.9546 0.086 Uiso 0.5 1 calc R . P C 2
H53B H 0.3343 0.0975 1.0455 0.086 Uiso 0.5 1 calc R . P C 2
C54 C -0.0797(11) 0.1425(7) 1.1204(7) 0.053(2) Uani 0.5 1 d . U P B 1
H54 H -0.1498 0.1028 1.1438 0.064 Uiso 0.5 1 calc R . P B 1
C55 C 0.1897(11) -0.1319(8) 1.0738(8) 0.061(3) Uani 0.5 1 d . . P C 2
H55 H 0.1067 -0.1493 1.1058 0.073 Uiso 0.5 1 calc R . P C 2
C56 C 0.4705(13) -0.2790(7) 1.0268(7) 0.053(3) Uani 0.5 1 d D U P B 1
H56 H 0.5195 -0.2790 0.9761 0.064 Uiso 0.5 1 calc R . P B 1
C57 C 0.4276(13) -0.3375(9) 1.1478(6) 0.066(4) Uani 0.5 1 d D U P B 1
H57 H 0.4436 -0.3817 1.1890 0.079 Uiso 0.5 1 calc R . P B 1
C58 C -0.1358(9) 0.3938(6) 1.0229(6) 0.050(2) Uani 0.65(3) 1 d D U P C 2
H58 H -0.1076 0.4402 0.9830 0.060 Uiso 0.65(3) 1 calc R . P C 2
C59 C -0.2152(14) 0.2618(6) 1.1356(10) 0.066(3) Uani 0.65(3) 1 d D U P C 2
H59 H -0.2464 0.2166 1.1759 0.080 Uiso 0.65(3) 1 calc R . P C 2
C60 C -0.2738(13) 0.3466(6) 1.1355(6) 0.059(3) Uani 0.65(3) 1 d D U P C 2
H60 H -0.3425 0.3580 1.1772 0.071 Uiso 0.65(3) 1 calc R . P C 2
O0AA O -0.5475(17) -0.0969(11) 0.8110(8) 0.150(5) Uani 0.5 1 d D . P D 3
N9 N -0.3202(18) -0.0990(10) 0.7705(11) 0.153(6) Uani 0.5 1 d D U P D 3
C0AA C -0.4526(19) -0.0520(11) 0.7797(14) 0.158(8) Uani 0.5 1 d D U P D 3
C3AA C -0.339(3) -0.1966(10) 0.7838(12) 0.158(8) Uani 0.5 1 d D U P D 3
H3AA H -0.3076 -0.2207 0.8329 0.237 Uiso 0.5 1 calc GR . P D 3
H3AB H -0.2849 -0.2243 0.7413 0.237 Uiso 0.5 1 calc GR . P D 3
H3AC H -0.4365 -0.2091 0.7858 0.237 Uiso 0.5 1 calc GR . P D 3
C1AA C -0.444(3) 0.0491(11) 0.7609(15) 0.163(9) Uani 0.5 1 d D . P D 3
H1AA H -0.5334 0.0741 0.7493 0.244 Uiso 0.5 1 calc GR . P D 3
H1AB H -0.3738 0.0636 0.7159 0.244 Uiso 0.5 1 calc GR . P D 3
H1AC H -0.4188 0.0743 0.8056 0.244 Uiso 0.5 1 calc GR . P D 3
C2AA C -0.189(2) -0.055(2) 0.7362(16) 0.197(11) Uani 0.5 1 d D U P D 3
H2AA H -0.1594 -0.0734 0.6846 0.296 Uiso 0.5 1 calc GR . P D 3
H2AB H -0.1180 -0.0731 0.7695 0.296 Uiso 0.5 1 calc GR . P D 3
H2AC H -0.2033 0.0091 0.7318 0.296 Uiso 0.5 1 calc GR . P D 3
O1AA O 0.0418(11) -0.1207(8) 0.5318(8) 0.104(3) Uani 0.5 1 d D . P E 2
N0AA N 0.2233(11) -0.0631(8) 0.5781(8) 0.100(4) Uani 0.5 1 d D . P E 2
C5AA C 0.2954(18) -0.0479(11) 0.4980(9) 0.113(5) Uani 0.5 1 d D . P E 2
H5AA H 0.2490 -0.0795 0.4642 0.169 Uiso 0.5 1 calc GR . P E 2
H5AB H 0.3910 -0.0697 0.4968 0.169 Uiso 0.5 1 calc GR . P E 2
H5AC H 0.2940 0.0157 0.4799 0.169 Uiso 0.5 1 calc GR . P E 2
C4AA C 0.0890(13) -0.1035(10) 0.5889(7) 0.101(5) Uani 0.5 1 d D . P E 2
C6AA C 0.295(3) -0.0383(15) 0.6408(14) 0.163(10) Uani 0.5 1 d D . P E 2
H6AA H 0.3889 -0.0208 0.6193 0.245 Uiso 0.5 1 calc GR . P E 2
H6AB H 0.2983 -0.0891 0.6807 0.245 Uiso 0.5 1 calc GR . P E 2
H6AC H 0.2450 0.0114 0.6636 0.245 Uiso 0.5 1 calc GR . P E 2
C7AA C 0.026(2) -0.1205(14) 0.6739(8) 0.133(6) Uani 0.5 1 d D . P E 2
H7AA H -0.0718 -0.1034 0.6792 0.200 Uiso 0.5 1 calc GR . P E 2
H7AB H 0.0736 -0.0855 0.7048 0.200 Uiso 0.5 1 calc GR . P E 2
H7AC H 0.0366 -0.1837 0.6924 0.200 Uiso 0.5 1 calc GR . P E 2
N1AA N 0.2996(15) 0.1017(13) 0.7830(9) 0.141(6) Uani 0.5 1 d D . P F 1
C8AA C 0.3094(18) 0.0102(13) 0.7649(12) 0.175(13) Uani 0.5 1 d D . P F 1
O2AA O 0.4012(19) -0.0278(17) 0.7979(13) 0.211(9) Uani 0.5 1 d D U P F 1
C0BA C 0.191(2) 0.1634(16) 0.7582(13) 0.196(13) Uani 0.5 1 d D . P F 1
H0BA H 0.1679 0.1498 0.7085 0.293 Uiso 0.5 1 calc GR . P F 1
H0BB H 0.2229 0.2243 0.7523 0.293 Uiso 0.5 1 calc GR . P F 1
H0BC H 0.1085 0.1575 0.7972 0.293 Uiso 0.5 1 calc GR . P F 1
C9AA C 0.204(3) -0.016(2) 0.7161(14) 0.192(13) Uani 0.5 1 d D . P F 1
H9AA H 0.1200 -0.0359 0.7503 0.288 Uiso 0.5 1 calc GR . P F 1
H9AB H 0.2424 -0.0646 0.6871 0.288 Uiso 0.5 1 calc GR . P F 1
H9AC H 0.1812 0.0349 0.6799 0.288 Uiso 0.5 1 calc GR . P F 1
C1BA C 0.388(3) 0.132(2) 0.8360(16) 0.215(12) Uani 0.5 1 d D U P F 1
H1BA H 0.3355 0.1314 0.8878 0.323 Uiso 0.5 1 calc GR . P F 1
H1BB H 0.4184 0.1918 0.8165 0.323 Uiso 0.5 1 calc GR . P F 1
H1BC H 0.4686 0.0915 0.8386 0.323 Uiso 0.5 1 calc GR . P F 1
O3AA O -0.0661(13) 0.1181(10) 0.6019(10) 0.167(6) Uani 0.5 1 d . U P G 4
N2AA N -0.2687(13) 0.0554(9) 0.5987(11) 0.119(5) Uani 0.5 1 d . . P G 4
C2BA C -0.1424(19) 0.0874(11) 0.5612(11) 0.106(5) Uani 0.5 1 d . U P G 4
C3BA C -0.124(2) 0.0840(13) 0.4719(13) 0.114(6) Uani 0.5 1 d . U P G 4
H3BA H -0.0257 0.0885 0.4511 0.172 Uiso 0.5 1 calc GR . P G 4
H3BB H -0.1756 0.1334 0.4473 0.172 Uiso 0.5 1 calc GR . P G 4
H3BC H -0.1577 0.0278 0.4613 0.172 Uiso 0.5 1 calc GR . P G 4
C4BA C -0.380(2) 0.0217(18) 0.5709(17) 0.180(9) Uani 0.5 1 d . U P G 4
H4BA H -0.3478 -0.0024 0.5221 0.270 Uiso 0.5 1 calc GR . P G 4
H4BB H -0.4487 0.0693 0.5620 0.270 Uiso 0.5 1 calc GR . P G 4
H4BC H -0.4221 -0.0254 0.6092 0.270 Uiso 0.5 1 calc GR . P G 4
C5BA C -0.286(3) 0.060(2) 0.6895(15) 0.199(12) Uani 0.5 1 d . . P G 4
H5BA H -0.3544 0.1062 0.7031 0.298 Uiso 0.5 1 calc GR . P G 4
H5BB H -0.1973 0.0737 0.7043 0.298 Uiso 0.5 1 calc GR . P G 4
H5BC H -0.3165 0.0026 0.7170 0.298 Uiso 0.5 1 calc GR . P G 4
H3 H 0.877(8) 0.824(17) 0.566(16) 0.22(12) Uiso 0.5 1 d D . P H 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
Co1 O1 1.999(3) . ?
Co1 O2 2.032(3) 2_467 ?
Co1 O5 2.122(3) 1_556 ?
Co1 O6 2.261(3) 1_556 ?
Co1 N2 2.160(3) 1_465 ?
Co1 C7 2.515(4) 1_556 ?
Co1 N1 2.157(3) . ?
O1 C6 1.260(5) . ?
O2 Co1 2.032(3) 2_467 ?
O2 C6 1.238(5) . ?
O3 C38 1.244(9) . ?
O3 H3 0.82(2) . ?
O4 H4 0.8213 . ?
O4 C38 1.257(9) . ?
O5 Co1 2.122(3) 1_554 ?
O5 C7 1.268(6) . ?
O6 Co1 2.261(3) 1_554 ?
O6 C7 1.243(5) . ?
O7 C48 1.218(13) . ?
O8 C49 1.214(13) . ?
N2 Co1 2.160(3) 1_645 ?
N2 C1 1.3900 . ?
N2 C5 1.3900 . ?
N2 C56 1.294(9) . ?
N2 C57 1.301(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C55 1.487(11) . ?
C4 H4A 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
N3 C16 1.328(6) . ?
N3 C20 1.337(6) . ?
N4 C14 1.330(5) . ?
N4 C16 1.343(5) . ?
N5 C14 1.332(6) . ?
N5 C20 1.332(6) . ?
C6 C8 1.498(6) . ?
C7 Co1 2.515(4) 1_554 ?
C7 C9 1.497(6) . ?
C8 C11 1.388(6) . ?
C8 C17 1.364(6) . ?
C9 C15 1.382(6) . ?
C9 C25 1.366(7) . ?
C10 C12 1.381(6) . ?
C10 C16 1.469(6) . ?
C10 C19 1.401(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.492(6) . ?
C13 C18 1.379(6) . ?
C13 C21 1.382(6) . ?
C15 H15 0.9300 . ?
C15 C18 1.388(6) . ?
C17 H17 0.9300 . ?
C17 C19 1.384(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.476(6) . ?
C21 H21 0.9300 . ?
C21 C25 1.403(7) . ?
C22 H22 0.9300 . ?
C22 C29 1.372(10) . ?
C22 C58 1.371(9) . ?
C23 H23 0.9300 . ?
C23 C26 1.347(11) . ?
C23 C56 1.360(11) . ?
C24 C27 1.364(7) . ?
C24 C28 1.383(7) . ?
C25 H25 0.9300 . ?
C26 C36 1.343(12) . ?
C26 C44 1.475(15) . ?
C27 H27 0.9300 . ?
C27 C35 1.391(7) . ?
C28 H28 0.9300 . ?
C28 C39 1.386(7) . ?
C29 C41 1.498(13) . ?
C29 C59 1.379(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C30 C34 1.3900 . ?
C31 C32 1.3900 . ?
C31 C54 1.490(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 N1 1.3900 . ?
N1 C34 1.3900 . ?
N1 C58 1.327(8) . ?
N1 C60 1.319(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C37 1.379(8) . ?
C36 H36 0.9300 . ?
C36 C57 1.341(11) . ?
C37 C38 1.489(8) . ?
C37 C39 1.373(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.336(14) . ?
C40 C43 1.468(14) . ?
C40 C49 1.483(14) . ?
C41 H41 0.9300 . ?
C42 C45 1.488(16) . ?
C42 C48 1.502(14) . ?
C42 C54 1.343(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C53 1.539(13) . ?
C44 H44 0.9300 . ?
C44 C47 1.293(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C52 1.529(15) . ?
C46 C49 1.492(12) . ?
C46 C50 1.489(15) . ?
C46 C55 1.319(16) . ?
C47 C48 1.510(13) . ?
C47 C51 1.508(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C53 1.491(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.510(19) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.361(9) . ?
C60 H60 0.9300 . ?
O0AA C0AA 1.181(15) . ?
N9 C0AA 1.424(10) . ?
N9 C3AA 1.459(10) . ?
N9 C2AA 1.458(10) . ?
C0AA C1AA 1.505(10) . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
O1AA C4AA 1.200(9) . ?
N0AA C5AA 1.446(9) . ?
N0AA C4AA 1.427(9) . ?
N0AA C6AA 1.451(10) . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 0.9600 . ?
C4AA C7AA 1.495(9) . ?
C6AA H6AA 0.9600 . ?
C6AA H6AB 0.9600 . ?
C6AA H6AC 0.9600 . ?
C7AA H7AA 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 0.9600 . ?
N1AA C8AA 1.431(10) . ?
N1AA C0BA 1.439(10) . ?
N1AA C1BA 1.452(10) . ?
C8AA O2AA 1.199(10) . ?
C8AA C9AA 1.501(10) . ?
C0BA H0BA 0.9600 . ?
C0BA H0BB 0.9600 . ?
C0BA H0BC 0.9600 . ?
C9AA H9AA 0.9600 . ?
C9AA H9AB 0.9600 . ?
C9AA H9AC 0.9600 . ?
C1BA H1BA 0.9600 . ?
C1BA H1BB 0.9600 . ?
C1BA H1BC 0.9600 . ?
O3AA C2BA 1.22(2) . ?
N2AA C2BA 1.37(2) . ?
N2AA C4BA 1.37(2) . ?
N2AA C5BA 1.56(3) . ?
C2BA C3BA 1.53(3) . ?
C3BA H3BA 0.9600 . ?
C3BA H3BB 0.9600 . ?
C3BA H3BC 0.9600 . ?
C4BA H4BA 0.9600 . ?
C4BA H4BB 0.9600 . ?
C4BA H4BC 0.9600 . ?
C5BA H5BA 0.9600 . ?
C5BA H5BB 0.9600 . ?
C5BA H5BC 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
O1 Co1 O2 112.87(13) . 2_467 ?
O1 Co1 O5 154.64(14) . 1_556 ?
O1 Co1 O6 94.87(12) . 1_556 ?
O1 Co1 N2 94.33(13) . 1_465 ?
O1 Co1 C7 124.38(15) . 1_556 ?
O1 Co1 N1 90.30(13) . . ?
O2 Co1 O5 92.31(13) 2_467 1_556 ?
O2 Co1 O6 151.97(12) 2_467 1_556 ?
O2 Co1 N2 87.16(13) 2_467 1_465 ?
O2 Co1 C7 122.46(14) 2_467 1_556 ?
O2 Co1 N1 87.26(13) 2_467 . ?
O5 Co1 O6 59.81(12) 1_556 1_556 ?
O5 Co1 N2 89.62(12) 1_556 1_465 ?
O5 Co1 C7 30.27(14) 1_556 1_556 ?
O5 Co1 N1 87.93(13) 1_556 . ?
O6 Co1 C7 29.56(14) 1_556 1_556 ?
N2 Co1 O6 94.97(13) 1_465 1_556 ?
N2 Co1 C7 93.51(13) 1_465 1_556 ?
N1 Co1 O6 88.71(13) . 1_556 ?
N1 Co1 N2 173.81(14) . 1_465 ?
N1 Co1 C7 87.23(13) . 1_556 ?
C6 O1 Co1 127.5(3) . . ?
C6 O2 Co1 161.4(3) . 2_467 ?
C38 O3 H3 122(10) . . ?
C38 O4 H4 110.1 . . ?
C7 O5 Co1 92.3(3) . 1_554 ?
C7 O6 Co1 86.6(3) . 1_554 ?
C1 N2 Co1 117.6(3) . 1_645 ?
C1 N2 C5 120.0 . . ?
C5 N2 Co1 121.8(3) . 1_645 ?
C56 N2 Co1 133.8(6) . 1_645 ?
C56 N2 C57 111.4(9) . . ?
C57 N2 Co1 114.5(6) . 1_645 ?
N2 C1 H1 120.0 . . ?
N2 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C55 122.7(8) . . ?
C4 C3 C55 117.2(8) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N2 C5 H5 120.0 . . ?
C4 C5 N2 120.0 . . ?
C4 C5 H5 120.0 . . ?
C16 N3 C20 115.5(4) . . ?
C14 N4 C16 115.3(4) . . ?
C14 N5 C20 115.0(4) . . ?
O1 C6 C8 116.5(4) . . ?
O2 C6 O1 124.7(4) . . ?
O2 C6 C8 118.8(4) . . ?
O5 C7 Co1 57.5(2) . 1_554 ?
O5 C7 C9 117.9(4) . . ?
O6 C7 Co1 63.8(2) . 1_554 ?
O6 C7 O5 121.2(4) . . ?
O6 C7 C9 120.8(5) . . ?
C9 C7 Co1 174.6(4) . 1_554 ?
C11 C8 C6 120.4(4) . . ?
C17 C8 C6 120.3(4) . . ?
C17 C8 C11 119.3(4) . . ?
C15 C9 C7 119.1(4) . . ?
C25 C9 C7 121.2(4) . . ?
C25 C9 C15 119.6(4) . . ?
C12 C10 C16 121.7(4) . . ?
C12 C10 C19 119.0(4) . . ?
C19 C10 C16 119.3(4) . . ?
C8 C11 H11 119.7 . . ?
C12 C11 C8 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C12 H12 119.7 . . ?
C11 C12 C10 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C18 C13 C14 120.0(4) . . ?
C18 C13 C21 119.8(4) . . ?
C21 C13 C14 120.2(4) . . ?
N4 C14 N5 125.1(4) . . ?
N4 C14 C13 116.3(4) . . ?
N5 C14 C13 118.6(4) . . ?
C9 C15 H15 119.7 . . ?
C9 C15 C18 120.6(5) . . ?
C18 C15 H15 119.7 . . ?
N3 C16 N4 124.3(4) . . ?
N3 C16 C10 118.3(4) . . ?
N4 C16 C10 117.4(4) . . ?
C8 C17 H17 119.5 . . ?
C8 C17 C19 121.0(4) . . ?
C19 C17 H17 119.5 . . ?
C13 C18 C15 119.8(4) . . ?
C13 C18 H18 120.1 . . ?
C15 C18 H18 120.1 . . ?
C10 C19 H19 120.2 . . ?
C17 C19 C10 119.5(4) . . ?
C17 C19 H19 120.2 . . ?
N3 C20 C24 117.0(4) . . ?
N5 C20 N3 124.8(4) . . ?
N5 C20 C24 118.1(4) . . ?
C13 C21 H21 120.1 . . ?
C13 C21 C25 119.8(5) . . ?
C25 C21 H21 120.1 . . ?
C29 C22 H22 121.2 . . ?
C58 C22 H22 121.2 . . ?
C58 C22 C29 117.7(8) . . ?
C26 C23 H23 120.1 . . ?
C26 C23 C56 119.8(10) . . ?
C56 C23 H23 120.1 . . ?
C27 C24 C20 121.1(4) . . ?
C27 C24 C28 118.9(5) . . ?
C28 C24 C20 120.0(4) . . ?
C9 C25 C21 120.3(4) . . ?
C9 C25 H25 119.9 . . ?
C21 C25 H25 119.9 . . ?
C23 C26 C44 122.9(10) . . ?
C36 C26 C23 113.6(10) . . ?
C36 C26 C44 123.5(11) . . ?
C24 C27 H27 119.4 . . ?
C24 C27 C35 121.1(5) . . ?
C35 C27 H27 119.4 . . ?
C24 C28 H28 119.8 . . ?
C24 C28 C39 120.5(5) . . ?
C39 C28 H28 119.8 . . ?
C22 C29 C41 124.0(12) . . ?
C22 C29 C59 117.2(7) . . ?
C59 C29 C41 118.2(11) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C34 120.0 . . ?
C34 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C54 120.6(12) . . ?
C32 C31 C54 118.7(13) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 N1 120.0 . . ?
N1 C33 H33 120.0 . . ?
C33 N1 Co1 132.3(4) . . ?
C33 N1 C34 120.0 . . ?
C34 N1 Co1 107.7(4) . . ?
C58 N1 Co1 123.8(5) . . ?
C60 N1 Co1 120.2(6) . . ?
C60 N1 C58 115.7(7) . . ?
C30 C34 H34 120.0 . . ?
N1 C34 C30 120.0 . . ?
N1 C34 H34 120.0 . . ?
C27 C35 H35 120.2 . . ?
C37 C35 C27 119.7(5) . . ?
C37 C35 H35 120.2 . . ?
C26 C36 H36 119.0 . . ?
C57 C36 C26 122.0(12) . . ?
C57 C36 H36 119.0 . . ?
C35 C37 C38 120.5(6) . . ?
C39 C37 C35 119.5(5) . . ?
C39 C37 C38 120.0(6) . . ?
O3 C38 O4 123.5(6) . . ?
O3 C38 C37 119.2(7) . . ?
O4 C38 C37 117.3(7) . . ?
C28 C39 H39 119.9 . . ?
C37 C39 C28 120.2(5) . . ?
C37 C39 H39 119.9 . . ?
C41 C40 C43 127.3(9) . . ?
C41 C40 C49 113.0(10) . . ?
C43 C40 C49 119.7(8) . . ?
C29 C41 H41 113.3 . . ?
C40 C41 C29 133.4(11) . . ?
C40 C41 H41 113.3 . . ?
C45 C42 C48 118.4(8) . . ?
C54 C42 C45 126.6(10) . . ?
C54 C42 C48 115.0(10) . . ?
C40 C43 H43A 109.4 . . ?
C40 C43 H43B 109.4 . . ?
C40 C43 C53 111.0(8) . . ?
H43A C43 H43B 108.0 . . ?
C53 C43 H43A 109.4 . . ?
C53 C43 H43B 109.4 . . ?
C26 C44 H44 115.7 . . ?
C47 C44 C26 128.7(11) . . ?
C47 C44 H44 115.7 . . ?
C42 C45 H45A 109.3 . . ?
C42 C45 H45B 109.3 . . ?
C42 C45 C52 111.5(10) . . ?
H45A C45 H45B 108.0 . . ?
C52 C45 H45A 109.3 . . ?
C52 C45 H45B 109.3 . . ?
C50 C46 C49 116.9(8) . . ?
C55 C46 C49 117.5(10) . . ?
C55 C46 C50 125.5(8) . . ?
C44 C47 C48 117.6(11) . . ?
C44 C47 C51 126.3(9) . . ?
C51 C47 C48 116.1(9) . . ?
O7 C48 C42 120.4(8) . . ?
O7 C48 C47 118.9(9) . . ?
C42 C48 C47 120.6(10) . . ?
O8 C49 C40 121.4(8) . . ?
O8 C49 C46 119.1(9) . . ?
C40 C49 C46 119.6(9) . . ?
C46 C50 H50A 109.3 . . ?
C46 C50 H50B 109.3 . . ?
C46 C50 C53 111.8(9) . . ?
H50A C50 H50B 107.9 . . ?
C53 C50 H50A 109.3 . . ?
C53 C50 H50B 109.3 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 C52 110.8(10) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C45 C52 H52A 109.6 . . ?
C45 C52 H52B 109.6 . . ?
C51 C52 C45 110.2(12) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C43 C53 H53A 108.8 . . ?
C43 C53 H53B 108.8 . . ?
C50 C53 C43 113.9(9) . . ?
C50 C53 H53A 108.8 . . ?
C50 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C31 C54 H54 114.1 . . ?
C42 C54 C31 131.8(12) . . ?
C42 C54 H54 114.1 . . ?
C3 C55 H55 113.5 . . ?
C46 C55 C3 133.0(11) . . ?
C46 C55 H55 113.5 . . ?
N2 C56 C23 127.3(10) . . ?
N2 C56 H56 116.4 . . ?
C23 C56 H56 116.4 . . ?
N2 C57 C36 125.9(11) . . ?
N2 C57 H57 117.0 . . ?
C36 C57 H57 117.0 . . ?
C22 C58 H58 117.2 . . ?
N1 C58 C22 125.6(8) . . ?
N1 C58 H58 117.2 . . ?
C29 C59 H59 119.7 . . ?
C60 C59 C29 120.5(8) . . ?
C60 C59 H59 119.7 . . ?
N1 C60 C59 123.2(9) . . ?
N1 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C0AA N9 C3AA 110.6(16) . . ?
C0AA N9 C2AA 123.4(18) . . ?
C2AA N9 C3AA 125(2) . . ?
O0AA C0AA N9 114.7(17) . . ?
O0AA C0AA C1AA 130.1(19) . . ?
N9 C0AA C1AA 114.2(17) . . ?
N9 C3AA H3AA 109.5 . . ?
N9 C3AA H3AB 109.5 . . ?
N9 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
N9 C2AA H2AA 109.5 . . ?
N9 C2AA H2AB 109.5 . . ?
N9 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C5AA N0AA C6AA 117.5(15) . . ?
C4AA N0AA C5AA 117.0(11) . . ?
C4AA N0AA C6AA 125.5(15) . . ?
N0AA C5AA H5AA 109.5 . . ?
N0AA C5AA H5AB 109.5 . . ?
N0AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
O1AA C4AA N0AA 118.7(12) . . ?
O1AA C4AA C7AA 128.3(14) . . ?
N0AA C4AA C7AA 113.0(12) . . ?
N0AA C6AA H6AA 109.5 . . ?
N0AA C6AA H6AB 109.5 . . ?
N0AA C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C4AA C7AA H7AA 109.5 . . ?
C4AA C7AA H7AB 109.5 . . ?
C4AA C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C8AA N1AA C0BA 121.5(18) . . ?
C8AA N1AA C1BA 120.6(18) . . ?
C0BA N1AA C1BA 117(2) . . ?
N1AA C8AA C9AA 116.3(18) . . ?
O2AA C8AA N1AA 108(2) . . ?
O2AA C8AA C9AA 136(2) . . ?
N1AA C0BA H0BA 109.5 . . ?
N1AA C0BA H0BB 109.5 . . ?
N1AA C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
C8AA C9AA H9AA 109.5 . . ?
C8AA C9AA H9AB 109.5 . . ?
C8AA C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
N1AA C1BA H1BA 109.5 . . ?
N1AA C1BA H1BB 109.5 . . ?
N1AA C1BA H1BC 109.5 . . ?
H1BA C1BA H1BB 109.5 . . ?
H1BA C1BA H1BC 109.5 . . ?
H1BB C1BA H1BC 109.5 . . ?
C2BA N2AA C4BA 132(2) . . ?
C2BA N2AA C5BA 112.1(16) . . ?
C4BA N2AA C5BA 115.9(19) . . ?
O3AA C2BA N2AA 117.0(18) . . ?
O3AA C2BA C3BA 129.9(18) . . ?
N2AA C2BA C3BA 113.0(17) . . ?
C2BA C3BA H3BA 109.5 . . ?
C2BA C3BA H3BB 109.5 . . ?
C2BA C3BA H3BC 109.5 . . ?
H3BA C3BA H3BB 109.5 . . ?
H3BA C3BA H3BC 109.5 . . ?
H3BB C3BA H3BC 109.5 . . ?
N2AA C4BA H4BA 109.5 . . ?
N2AA C4BA H4BB 109.5 . . ?
N2AA C4BA H4BC 109.5 . . ?
H4BA C4BA H4BB 109.5 . . ?
H4BA C4BA H4BC 109.5 . . ?
H4BB C4BA H4BC 109.5 . . ?
N2AA C5BA H5BA 109.5 . . ?
N2AA C5BA H5BB 109.5 . . ?
N2AA C5BA H5BC 109.5 . . ?
H5BA C5BA H5BB 109.5 . . ?
H5BA C5BA H5BC 109.5 . . ?
H5BB C5BA H5BC 109.5 . . ?

_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 2.444
_oxdiff_exptl_absorpt_empirical_full_min 0.667

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2344997'
_audit_update_record             
;
2024-03-31 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H29 Cd N5 O7, 2(C4 H9 N O)'
_chemical_formula_sum            'C50 H47 Cd N7 O9'
_chemical_formula_weight         1002.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6539(4)
_cell_length_b                   14.9335(6)
_cell_length_c                   17.6393(7)
_cell_angle_alpha                81.467(3)
_cell_angle_beta                 82.719(3)
_cell_angle_gamma                89.187(3)
_cell_volume                     2494.54(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5953
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      71.9150
_cell_measurement_theta_min      4.1880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14420
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.175
_diffrn_reflns_theta_min         4.618
_diffrn_ambient_temperature      300.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  76.00   1.00    3.00    --   36.71 -99.00 150.00   80
  2  ω    -31.00  62.00   1.00    3.00    --   36.71 -77.00-150.00   93
  3  ω     54.00 101.00   1.00    3.00    --   36.71  57.00   0.00   47
  4  ω    -31.00  63.00   1.00    3.00    --   36.71 -77.00 -60.00   94
  5  ω     27.00  53.00   1.00    3.00    --   36.71  57.00   0.00   26
  6  ω     10.00 104.00   1.00    3.00    --   36.71  77.00  60.00   94
  7  ω     39.00 105.00   1.00   12.00    --  108.00 -95.00  60.00   66
  8  ω     47.00  73.00   1.00   12.00    --  108.00 -95.00 120.00   26
  9  ω     88.00 163.00   1.00   12.00    --  108.00  30.00-150.00   75
 10  ω    116.00 163.00   1.00   12.00    --  108.00  61.00  90.00   47
 11  ω     38.00 129.00   1.00   12.00    --  108.00 -30.00 -60.00   91
 12  ω     83.00 110.00   1.00   12.00    --  108.00 -95.00 120.00   27
 13  ω     88.00 129.00   1.00   12.00    --  108.00 -30.00-150.00   41
 14  ω     62.00 126.00   1.00   12.00    --  108.00 -61.00  90.00   64
 15  ω     38.00 113.00   1.00   12.00    --  108.00-111.00 -90.00   75
 16  ω     42.00  73.00   1.00   12.00    --  108.00 -30.00-150.00   31
 17  ω    100.00 136.00   1.00   12.00    --  108.00 111.00  30.00   36
 18  ω     38.00 128.00   1.00   12.00    --  108.00 -30.00  30.00   90
 19  ω     52.00 128.00   1.00   12.00    --  108.00 -77.00 -90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0703498000
_diffrn_orient_matrix_UB_12      0.0278614000
_diffrn_orient_matrix_UB_13      -0.0834354000
_diffrn_orient_matrix_UB_21      0.0946126000
_diffrn_orient_matrix_UB_22      -0.0839171000
_diffrn_orient_matrix_UB_23      0.0083711000
_diffrn_orient_matrix_UB_31      -0.1094597000
_diffrn_orient_matrix_UB_32      -0.0553501000
_diffrn_orient_matrix_UB_33      -0.0298964000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8181
_reflns_number_total             9410
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         9410
_refine_ls_number_restraints     589
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      13.120
_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)+(0.0898P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1485
_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, All O(H) groups
2. Restrained distances
 N7-C62 = N7-C64 = N7-C61
 1.45 with sigma of 0.01
 C63-C62
 1.51 with sigma of 0.01
 O10-C62
 1.2 with sigma of 0.02
 C65-C67
 1.5 with sigma of 0.01
 N6-C65 = N6-C66 = N6-C68
 1.45 with sigma of 0.01
 O9-C65
 1.2 with sigma of 0.01
 N8-C69 = N8-C71 = N8-C70
 1.45 with sigma of 0.02
 O12-C69_$1
 1.51 with sigma of 0.02
 C76-N9
 1.45 with sigma of 0.01
 O11-C69
 1.2 with sigma of 0.01
 O3-H3 = O4-H4
 0.82 with sigma of 0.02
 C71-C69
 2.35 with sigma of 0.04
 N2-C56 \\sim C56-C23 \\sim C26-C23 \\sim C36-C26 \\sim C57-C36 \\sim N2-C57
 with sigma of 0.02
 N1-C60 \\sim N1-C58 \\sim C22-C58 \\sim C29-C22 \\sim C59-C29 \\sim C59-C60
 with sigma of 0.02
3. Restrained planarity
 N2, C23, C26, C36, C56, C57
 with sigma of 0.1
 N1, C22, C29, C58, C59, C60
 with sigma of 0.1
 O10, N7, C61, C62, C63, C64
 with sigma of 0.1
 O11, N8, C69, C70, C71, O12_$1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O9 \\sim N6 \\sim C65 \\sim C66 \\sim C67 \\sim C68: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C52) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C41)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C66) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(N8) \\sim Ueq,
Uanis(O11) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(O12) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(N7) \\sim Ueq,
Uanis(C63) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N2, C1, C2, C3, C4, C5, C23, C26, C36, C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C22, C29, C30, C31, C32, C33, C34, C58, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C22)=Sof(H22)=Sof(C29)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=
 Sof(H60)=1-FVAR(1)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=FVAR(1)
 Fixed Sof: H3(0.5) O7(0.5) O8(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5)
 C4(0.5) H4A(0.5) C5(0.5) H5(0.5) C23(0.5) H23(0.5) C26(0.5) C36(0.5) H36(0.5)
 C40(0.5) C41(0.5) H41(0.5) C42(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5)
 H44(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) C47(0.5) C48(0.5) C49(0.5)
 C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5)
 C56(0.5) H56(0.5) C57(0.5) H57(0.5) O9(0.5) N6(0.5) C65(0.5) C66(0.5)
 H66A(0.5) H66B(0.5) H66C(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C68(0.5)
 H68A(0.5) H68B(0.5) H68C(0.5) O10(0.5) N7(0.5) C61(0.5) H61A(0.5) H61B(0.5)
 H61C(0.5) C62(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C64(0.5) H64A(0.5)
 H64B(0.5) H64C(0.5) O11(0.5) N8(0.5) C69(0.5) C70(0.5) H70A(0.5) H70B(0.5)
 H70C(0.5) C71(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C74(0.5) H74A(0.5) H74B(0.5)
 H74C(0.5) O12(0.5) N9(0.5) C72(0.5) C73(0.5) H73A(0.5) H73B(0.5) H73C(0.5)
 C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5) C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5)
 H4(0.5)
7.a Riding coordinates:
 O3(H3)
7.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4A), C5(H5), C11(H11), C12(H12), C15(H15), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39),
 C41(H41), C44(H44), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60)
7.d Fitted hexagon refined as free rotating group:
 N2(C1,C2,C3,C4,C5), C30(C31,C32,C33,N1,C34)
7.e Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C74(H74A,H74B,H74C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C)
;
_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
Cd1 Cd -0.36049(2) 0.54655(2) 1.06929(2) 0.04065(11) Uani 1 1 d . . . . .
O1 O -0.2562(4) 0.5939(3) 0.95304(18) 0.0690(9) Uani 1 1 d . . . . .
O2 O -0.4459(4) 0.5474(3) 0.9101(2) 0.0664(9) Uani 1 1 d . . . . .
O3 O 0.7987(5) 0.8133(4) 0.5588(3) 0.1004(16) Uani 1 1 d D . . . .
H3 H 0.8728 0.8396 0.5584 0.151 Uiso 0.5 1 d DR . P A 1
O4 O 0.8190(5) 0.8212(5) 0.4320(4) 0.116(2) Uani 1 1 d D . . . .
O5 O -0.3567(3) 0.5337(2) 0.20486(17) 0.0567(7) Uani 1 1 d . . . . .
O6 O -0.1837(4) 0.6099(3) 0.13018(19) 0.0680(9) Uani 1 1 d . . . . .
O7 O -0.0490(9) -0.0363(6) 1.1656(8) 0.108(4) Uani 0.5 1 d . U P B 1
O8 O -0.0615(8) -0.0323(5) 1.0826(8) 0.099(3) Uani 0.5 1 d . U P C 2
N2 N 0.4811(4) -0.3373(2) 1.0762(2) 0.0586(9) Uani 1 1 d D U . . .
C1 C 0.4744(7) -0.2786(4) 1.0078(2) 0.055(3) Uani 0.5 1 d G U P C 2
H1 H 0.5337 -0.2866 0.9635 0.066 Uiso 0.5 1 calc R . P C 2
C2 C 0.3790(9) -0.2080(4) 1.0056(5) 0.054(2) Uani 0.5 1 d G U P C 2
H2 H 0.3746 -0.1687 0.9598 0.065 Uiso 0.5 1 calc R . P C 2
C3 C 0.2904(8) -0.1960(5) 1.0718(6) 0.053(2) Uani 0.5 1 d G U P C 2
C4 C 0.2970(9) -0.2547(7) 1.1402(5) 0.077(4) Uani 0.5 1 d G U P C 2
H4A H 0.2377 -0.2467 1.1845 0.093 Uiso 0.5 1 calc R . P C 2
C5 C 0.3924(8) -0.3254(5) 1.1424(3) 0.077(5) Uani 0.5 1 d G U P C 2
H5 H 0.3969 -0.3647 1.1881 0.092 Uiso 0.5 1 calc R . P C 2
N3 N 0.1198(4) 0.6552(3) 0.5899(2) 0.0564(9) Uani 1 1 d . . . . .
N4 N -0.0715(4) 0.6078(3) 0.5341(2) 0.0539(8) Uani 1 1 d . . . . .
N5 N 0.1421(4) 0.6512(3) 0.4558(2) 0.0587(9) Uani 1 1 d . . . . .
C6 C -0.3220(4) 0.5738(3) 0.8999(3) 0.0518(10) Uani 1 1 d . . . . .
C7 C -0.2447(5) 0.5764(3) 0.1949(3) 0.0539(9) Uani 1 1 d . . . . .
C8 C -0.2434(4) 0.5853(3) 0.8188(2) 0.0481(9) Uani 1 1 d . . . . .
C9 C -0.1780(5) 0.5871(3) 0.2656(3) 0.0540(9) Uani 1 1 d . . . . .
C10 C -0.0935(4) 0.6103(3) 0.6723(2) 0.0502(9) Uani 1 1 d . . . . .
C11 C -0.3072(4) 0.5718(3) 0.7556(3) 0.0542(10) Uani 1 1 d . . . . .
H11 H -0.4007 0.5545 0.7623 0.065 Uiso 1 1 calc R . . . .
C12 C -0.2329(5) 0.5839(3) 0.6823(3) 0.0548(10) Uani 1 1 d . . . . .
H12 H -0.2761 0.5743 0.6400 0.066 Uiso 1 1 calc R . . . .
C13 C -0.0550(5) 0.6090(3) 0.3969(2) 0.0532(9) Uani 1 1 d . . . . .
C14 C 0.0084(5) 0.6227(3) 0.4659(3) 0.0533(9) Uani 1 1 d . . . . .
C15 C -0.2504(5) 0.5639(3) 0.3387(3) 0.0561(10) Uani 1 1 d . . . . .
H15 H -0.3404 0.5404 0.3441 0.067 Uiso 1 1 calc R . . . .
C16 C -0.0103(4) 0.6247(3) 0.5951(2) 0.0492(9) Uani 1 1 d . . . . .
C17 C -0.1037(5) 0.6094(4) 0.8090(3) 0.0621(11) Uani 1 1 d . . . . .
H17 H -0.0603 0.6179 0.8515 0.074 Uiso 1 1 calc R . . . .
C18 C -0.1903(5) 0.5752(3) 0.4034(2) 0.0563(10) Uani 1 1 d . . . . .
H18 H -0.2408 0.5601 0.4521 0.068 Uiso 1 1 calc R . . . .
C19 C -0.0285(5) 0.6209(4) 0.7362(3) 0.0645(13) Uani 1 1 d . . . . .
H19 H 0.0659 0.6357 0.7300 0.077 Uiso 1 1 calc R . . . .
C20 C 0.1917(4) 0.6658(3) 0.5203(3) 0.0544(10) Uani 1 1 d . . . . .
C21 C 0.0198(5) 0.6282(4) 0.3235(3) 0.0710(15) Uani 1 1 d . . . . .
H21 H 0.1120 0.6478 0.3181 0.085 Uiso 1 1 calc R . . . .
C22 C -0.0685(11) 0.3144(8) 1.0136(10) 0.060(3) Uani 0.58(3) 1 d D U P C 2
H22 H 0.0007 0.3075 0.9732 0.072 Uiso 0.58(3) 1 calc R . P C 2
C23 C 0.3538(12) -0.2055(7) 1.0374(7) 0.059(3) Uani 0.5 1 d D U P B 1
H23 H 0.3396 -0.1594 0.9975 0.071 Uiso 0.5 1 calc R . P B 1
C24 C 0.3381(5) 0.6985(3) 0.5132(3) 0.0581(10) Uani 1 1 d . . . . .
C25 C -0.0417(6) 0.6185(4) 0.2581(3) 0.0718(14) Uani 1 1 d . . . . .
H25 H 0.0086 0.6330 0.2093 0.086 Uiso 1 1 calc R . . . .
C26 C 0.2798(10) -0.2054(7) 1.1093(7) 0.054(2) Uani 0.5 1 d D U P B 1
C27 C 0.4189(6) 0.7172(4) 0.4428(3) 0.0745(15) Uani 1 1 d . . . . .
H27 H 0.3826 0.7076 0.3983 0.089 Uiso 1 1 calc R . . . .
C28 C 0.3955(5) 0.7100(5) 0.5797(3) 0.0776(16) Uani 1 1 d . . . . .
H28 H 0.3431 0.6958 0.6279 0.093 Uiso 1 1 calc R . . . .
C29 C -0.1080(11) 0.2428(7) 1.0715(12) 0.058(3) Uani 0.58(3) 1 d D U P C 2
C30 C -0.2360(14) 0.2669(5) 1.1549(8) 0.050(3) Uani 0.42(3) 1 d . U P B 1
H30 H -0.2735 0.2278 1.1985 0.060 Uiso 0.42(3) 1 calc R . P C 1
C31 C -0.1245(13) 0.2393(4) 1.1060(11) 0.048(3) Uani 0.42(3) 1 d G U P B 1
C32 C -0.0684(10) 0.2978(7) 1.0409(10) 0.052(3) Uani 0.42(3) 1 d G U P B 1
H32 H 0.0062 0.2793 1.0082 0.062 Uiso 0.42(3) 1 calc R . P C 1
C33 C -0.1239(8) 0.3839(7) 1.0247(5) 0.059(5) Uani 0.42(3) 1 d G U P B 1
H33 H -0.0865 0.4230 0.9812 0.071 Uiso 0.42(3) 1 calc R . P C 1
N1 N -0.2355(4) 0.4115(2) 1.0736(2) 0.0580(8) Uani 1 1 d DG U . . .
C34 C -0.2916(10) 0.3530(6) 1.1387(4) 0.062(4) Uani 0.42(3) 1 d G U P B 1
H34 H -0.3662 0.3715 1.1715 0.075 Uiso 0.42(3) 1 calc R . P C 1
C35 C 0.5535(6) 0.7501(5) 0.4374(4) 0.0795(16) Uani 1 1 d . . . . .
H35 H 0.6067 0.7630 0.3893 0.095 Uiso 1 1 calc R . . . .
C36 C 0.3070(12) -0.2761(7) 1.1642(7) 0.064(3) Uani 0.5 1 d D U P B 1
H36 H 0.2572 -0.2821 1.2134 0.077 Uiso 0.5 1 calc R . P B 1
C37 C 0.6092(5) 0.7639(4) 0.5029(4) 0.0705(13) Uani 1 1 d . . . . .
C38 C 0.7534(6) 0.8027(4) 0.4973(5) 0.0870(19) Uani 1 1 d . . . . .
C39 C 0.5311(6) 0.7425(5) 0.5740(4) 0.0808(16) Uani 1 1 d . . . . .
H39 H 0.5692 0.7499 0.6185 0.097 Uiso 1 1 calc R . . . .
C40 C 0.0466(9) 0.1091(6) 1.0396(8) 0.063(3) Uani 0.5 1 d . . P C 2
C41 C -0.0662(11) 0.1489(7) 1.0722(8) 0.063(2) Uani 0.5 1 d . U P C 2
H41 H -0.1311 0.1080 1.1012 0.076 Uiso 0.5 1 calc R . P C 2
C42 C 0.0455(10) 0.1033(6) 1.1017(8) 0.063(2) Uani 0.5 1 d . . P B 1
C43 C 0.1666(10) 0.1550(7) 0.9873(8) 0.070(3) Uani 0.5 1 d . U P C 2
H43A H 0.1791 0.2149 1.0006 0.084 Uiso 0.5 1 calc R . P C 2
H43B H 0.1456 0.1623 0.9345 0.084 Uiso 0.5 1 calc R . P C 2
C44 C 0.1738(10) -0.1359(7) 1.1260(8) 0.060(2) Uani 0.5 1 d . U P B 1
H44 H 0.0940 -0.1569 1.1587 0.072 Uiso 0.5 1 calc R . P B 1
C45 C 0.1717(12) 0.1501(7) 1.0567(9) 0.081(3) Uani 0.5 1 d . U P B 1
H45A H 0.1803 0.2093 1.0720 0.097 Uiso 0.5 1 calc R . P B 1
H45B H 0.1611 0.1587 1.0021 0.097 Uiso 0.5 1 calc R . P B 1
C46 C 0.1768(9) -0.0432(6) 1.0392(8) 0.060(2) Uani 0.5 1 d . . P C 2
C47 C 0.1774(10) -0.0487(7) 1.1008(8) 0.067(3) Uani 0.5 1 d . . P B 1
C48 C 0.0483(10) 0.0032(6) 1.1282(7) 0.067(2) Uani 0.5 1 d . U P B 1
C49 C 0.0444(10) 0.0080(6) 1.0566(7) 0.065(2) Uani 0.5 1 d . U P C 2
C50 C 0.2912(11) 0.0054(7) 0.9844(8) 0.073(3) Uani 0.5 1 d . U P C 2
H50A H 0.3792 -0.0241 0.9930 0.088 Uiso 0.5 1 calc R . P C 2
H50B H 0.2749 0.0011 0.9319 0.088 Uiso 0.5 1 calc R . P C 2
C51 C 0.2939(12) 0.0028(8) 1.0497(10) 0.084(3) Uani 0.5 1 d . U P B 1
H51A H 0.3811 -0.0289 1.0557 0.100 Uiso 0.5 1 calc R . P B 1
H51B H 0.2776 0.0065 0.9962 0.100 Uiso 0.5 1 calc R . P B 1
C52 C 0.3044(13) 0.0958(9) 1.0696(11) 0.098(4) Uani 0.5 1 d . U P B 1
H52A H 0.3838 0.1270 1.0379 0.117 Uiso 0.5 1 calc R . P B 1
H52B H 0.3197 0.0920 1.1233 0.117 Uiso 0.5 1 calc R . P B 1
C53 C 0.3020(12) 0.1022(8) 0.9930(10) 0.084(3) Uani 0.5 1 d . U P C 2
H53A H 0.3731 0.1307 0.9533 0.100 Uiso 0.5 1 calc R . P C 2
H53B H 0.3327 0.1061 1.0427 0.100 Uiso 0.5 1 calc R . P C 2
C54 C -0.0768(11) 0.1421(6) 1.1213(7) 0.059(2) Uani 0.5 1 d . U P B 1
H54 H -0.1445 0.1023 1.1493 0.070 Uiso 0.5 1 calc R . P B 1
C55 C 0.1771(11) -0.1265(7) 1.0742(8) 0.068(3) Uani 0.5 1 d . . P C 2
H55 H 0.0947 -0.1456 1.1053 0.081 Uiso 0.5 1 calc R . P C 2
C56 C 0.4475(13) -0.2720(7) 1.0237(7) 0.061(3) Uani 0.5 1 d D U P B 1
H56 H 0.4909 -0.2709 0.9734 0.073 Uiso 0.5 1 calc R . P B 1
C57 C 0.4075(14) -0.3380(9) 1.1466(7) 0.071(4) Uani 0.5 1 d D U P B 1
H57 H 0.4262 -0.3836 1.1858 0.085 Uiso 0.5 1 calc R . P B 1
C58 C -0.1347(10) 0.3960(8) 1.0177(7) 0.058(3) Uani 0.58(3) 1 d D U P C 2
H58 H -0.1075 0.4439 0.9788 0.069 Uiso 0.58(3) 1 calc R . P C 2
C59 C -0.2098(15) 0.2614(7) 1.1294(11) 0.067(3) Uani 0.58(3) 1 d D U P C 2
H59 H -0.2381 0.2159 1.1702 0.081 Uiso 0.58(3) 1 calc R . P C 2
C60 C -0.2695(14) 0.3443(6) 1.1284(7) 0.065(3) Uani 0.58(3) 1 d D U P C 2
H60 H -0.3378 0.3534 1.1686 0.077 Uiso 0.58(3) 1 calc R . P C 2
O9 O -0.5499(18) -0.0969(13) 0.8182(11) 0.164(6) Uani 0.5 1 d D U P D -1
N6 N -0.326(2) -0.0982(13) 0.7678(13) 0.161(7) Uani 0.5 1 d D U P D -1
C65 C -0.4525(18) -0.0510(12) 0.7868(13) 0.136(6) Uani 0.5 1 d D U P D -1
C66 C -0.353(3) -0.1943(13) 0.7804(15) 0.169(9) Uani 0.5 1 d D U P D -1
H66A H -0.4456 -0.2052 0.7687 0.253 Uiso 0.5 1 calc GR . P D -1
H66B H -0.3468 -0.2181 0.8334 0.253 Uiso 0.5 1 calc GR . P D -1
H66C H -0.2861 -0.2235 0.7475 0.253 Uiso 0.5 1 calc GR . P D -1
C67 C -0.437(3) 0.0498(12) 0.7676(17) 0.161(9) Uani 0.5 1 d D U P D -1
H67A H -0.3982 0.0729 0.8083 0.241 Uiso 0.5 1 calc GR . P D -1
H67B H -0.5274 0.0764 0.7624 0.241 Uiso 0.5 1 calc GR . P D -1
H67C H -0.3769 0.0648 0.7200 0.241 Uiso 0.5 1 calc GR . P D -1
C68 C -0.197(3) -0.053(2) 0.732(2) 0.223(14) Uani 0.5 1 d D U P D -1
H68A H -0.1259 -0.0666 0.7649 0.335 Uiso 0.5 1 calc GR . P D -1
H68B H -0.2118 0.0112 0.7230 0.335 Uiso 0.5 1 calc GR . P D -1
H68C H -0.1684 -0.0738 0.6832 0.335 Uiso 0.5 1 calc GR . P D -1
O10 O 0.3976(19) -0.0276(16) 0.8000(12) 0.193(8) Uani 0.5 1 d D U P E -1
N7 N 0.2982(15) 0.1073(11) 0.7851(8) 0.126(5) Uani 0.5 1 d D U P E -1
C61 C 0.193(2) 0.1662(15) 0.7547(12) 0.155(8) Uani 0.5 1 d D U P E -1
H61A H 0.1354 0.1331 0.7276 0.232 Uiso 0.5 1 calc GR . P E -1
H61B H 0.2363 0.2162 0.7197 0.232 Uiso 0.5 1 calc GR . P E -1
H61C H 0.1355 0.1886 0.7964 0.232 Uiso 0.5 1 calc GR . P E -1
C62 C 0.3098(19) 0.0167(12) 0.7687(11) 0.126(6) Uani 0.5 1 d D U P E -1
C63 C 0.205(2) -0.0130(19) 0.7205(14) 0.167(10) Uani 0.5 1 d D U P E -1
H63A H 0.2063 0.0290 0.6736 0.250 Uiso 0.5 1 calc GR . P E -1
H63B H 0.1134 -0.0145 0.7491 0.250 Uiso 0.5 1 calc GR . P E -1
H63C H 0.2288 -0.0722 0.7082 0.250 Uiso 0.5 1 calc GR . P E -1
C64 C 0.395(3) 0.133(2) 0.8343(15) 0.205(13) Uani 0.5 1 d D U P E -1
H64A H 0.4661 0.0871 0.8397 0.307 Uiso 0.5 1 calc GR . P E -1
H64B H 0.3464 0.1382 0.8842 0.307 Uiso 0.5 1 calc GR . P E -1
H64C H 0.4383 0.1897 0.8117 0.307 Uiso 0.5 1 calc GR . P E -1
O11 O -0.0707(14) 0.1181(11) 0.6008(10) 0.180(7) Uani 0.5 1 d D U P F -2
N8 N -0.2705(13) 0.0446(9) 0.6020(10) 0.122(5) Uani 0.5 1 d D U P F -2
C69 C -0.1632(13) 0.0937(8) 0.5692(10) 0.118(5) Uani 0.5 1 d D U P F -2
C70 C -0.286(3) 0.053(2) 0.6846(13) 0.182(11) Uani 0.5 1 d D U P F -2
H70A H -0.2121 0.0904 0.6945 0.273 Uiso 0.5 1 calc GR . P F -2
H70B H -0.2814 -0.0059 0.7145 0.273 Uiso 0.5 1 calc GR . P F -2
H70C H -0.3744 0.0802 0.6988 0.273 Uiso 0.5 1 calc GR . P F -2
C71 C -0.3826(19) 0.0154(17) 0.5681(16) 0.164(9) Uani 0.5 1 d D U P F -2
H71A H -0.3573 0.0202 0.5132 0.246 Uiso 0.5 1 calc GR . P F -2
H71B H -0.4627 0.0525 0.5788 0.246 Uiso 0.5 1 calc GR . P F -2
H71C H -0.4046 -0.0465 0.5891 0.246 Uiso 0.5 1 calc GR . P F -2
C74 C -0.131(2) 0.0817(15) 0.4825(15) 0.134(7) Uani 0.5 1 d . U P F -2
H74A H -0.0315 0.0844 0.4675 0.201 Uiso 0.5 1 calc GR . P F -2
H74B H -0.1746 0.1292 0.4513 0.201 Uiso 0.5 1 calc GR . P F -2
H74C H -0.1656 0.0241 0.4753 0.201 Uiso 0.5 1 calc GR . P F -2
O12 O 0.0460(11) -0.1234(8) 0.5354(8) 0.109(4) Uani 0.5 1 d D U P G -2
N9 N 0.2263(13) -0.0660(10) 0.5798(9) 0.107(4) Uani 0.5 1 d D U P G -2
C72 C 0.1032(17) -0.1004(10) 0.5858(12) 0.096(4) Uani 0.5 1 d . U P G -2
C73 C 0.296(2) -0.0480(13) 0.5029(13) 0.124(6) Uani 0.5 1 d . U P G -2
H73A H 0.3625 -0.0951 0.4943 0.186 Uiso 0.5 1 calc GR . P G -2
H73B H 0.3438 0.0092 0.4956 0.186 Uiso 0.5 1 calc GR . P G -2
H73C H 0.2290 -0.0461 0.4669 0.186 Uiso 0.5 1 calc GR . P G -2
C75 C 0.028(2) -0.1229(17) 0.6672(13) 0.142(7) Uani 0.5 1 d . U P G -2
H75A H 0.0919 -0.1506 0.7010 0.213 Uiso 0.5 1 calc GR . P G -2
H75B H -0.0478 -0.1640 0.6673 0.213 Uiso 0.5 1 calc GR . P G -2
H75C H -0.0083 -0.0683 0.6848 0.213 Uiso 0.5 1 calc GR . P G -2
C76 C 0.293(3) -0.040(2) 0.6426(14) 0.171(10) Uani 0.5 1 d D U P G -2
H76A H 0.2404 0.0081 0.6635 0.257 Uiso 0.5 1 calc GR . P G -2
H76B H 0.3862 -0.0188 0.6234 0.257 Uiso 0.5 1 calc GR . P G -2
H76C H 0.2961 -0.0908 0.6823 0.257 Uiso 0.5 1 calc GR . P G -2
H4 H 0.902(5) 0.829(11) 0.435(9) 0.10(5) Uiso 0.5 1 d D . P H 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 2.187(3) . ?
Cd1 O2 2.312(3) 2_467 ?
Cd1 O5 2.375(3) 1_556 ?
Cd1 O6 2.402(3) 1_556 ?
Cd1 N2 2.302(3) 1_465 ?
Cd1 C7 2.701(5) 1_556 ?
Cd1 N1 2.332(3) . ?
O1 C6 1.270(6) . ?
O2 Cd1 2.312(3) 2_467 ?
O2 C6 1.247(5) . ?
O3 H3 0.8199 . ?
O3 C38 1.250(9) . ?
O4 C38 1.238(10) . ?
O4 H4 0.82(2) . ?
O5 Cd1 2.375(3) 1_554 ?
O5 C7 1.243(6) . ?
O6 Cd1 2.402(3) 1_554 ?
O6 C7 1.252(6) . ?
O7 C48 1.187(13) . ?
O8 C49 1.199(12) . ?
N2 Cd1 2.302(3) 1_645 ?
N2 C1 1.3900 . ?
N2 C5 1.3900 . ?
N2 C56 1.308(10) . ?
N2 C57 1.349(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C55 1.498(10) . ?
C4 H4A 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
N3 C16 1.330(5) . ?
N3 C20 1.320(6) . ?
N4 C14 1.334(5) . ?
N4 C16 1.348(6) . ?
N5 C14 1.346(6) . ?
N5 C20 1.337(6) . ?
C6 C8 1.519(5) . ?
C7 Cd1 2.701(5) 1_554 ?
C7 C9 1.502(7) . ?
C8 C11 1.382(6) . ?
C8 C17 1.384(6) . ?
C9 C15 1.385(6) . ?
C9 C25 1.387(7) . ?
C10 C12 1.390(6) . ?
C10 C16 1.480(5) . ?
C10 C19 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.472(6) . ?
C13 C18 1.393(6) . ?
C13 C21 1.392(6) . ?
C15 H15 0.9300 . ?
C15 C18 1.377(7) . ?
C17 H17 0.9300 . ?
C17 C19 1.380(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.487(6) . ?
C21 H21 0.9300 . ?
C21 C25 1.388(7) . ?
C22 H22 0.9300 . ?
C22 C29 1.386(11) . ?
C22 C58 1.375(10) . ?
C23 H23 0.9300 . ?
C23 C26 1.374(11) . ?
C23 C56 1.362(11) . ?
C24 C27 1.373(7) . ?
C24 C28 1.391(8) . ?
C25 H25 0.9300 . ?
C26 C36 1.368(11) . ?
C26 C44 1.482(13) . ?
C27 H27 0.9300 . ?
C27 C35 1.382(7) . ?
C28 H28 0.9300 . ?
C28 C39 1.389(7) . ?
C29 C41 1.452(13) . ?
C29 C59 1.381(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C30 C34 1.3900 . ?
C31 C32 1.3900 . ?
C31 C54 1.513(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 N1 1.3900 . ?
N1 C34 1.3900 . ?
N1 C58 1.339(9) . ?
N1 C60 1.299(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C37 1.378(9) . ?
C36 H36 0.9300 . ?
C36 C57 1.369(11) . ?
C37 C38 1.502(7) . ?
C37 C39 1.374(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.340(13) . ?
C40 C43 1.492(14) . ?
C40 C49 1.495(12) . ?
C41 H41 0.9300 . ?
C42 C45 1.489(15) . ?
C42 C48 1.501(13) . ?
C42 C54 1.336(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C53 1.524(16) . ?
C44 H44 0.9300 . ?
C44 C47 1.312(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C52 1.529(17) . ?
C46 C49 1.502(12) . ?
C46 C50 1.491(14) . ?
C46 C55 1.304(15) . ?
C47 C48 1.522(13) . ?
C47 C51 1.492(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C53 1.481(15) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.491(19) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.357(10) . ?
C60 H60 0.9300 . ?
O9 C65 1.198(10) . ?
N6 C65 1.428(10) . ?
N6 C66 1.442(10) . ?
N6 C68 1.452(10) . ?
C65 C67 1.498(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O10 C62 1.206(16) . ?
N7 C61 1.440(10) . ?
N7 C62 1.425(10) . ?
N7 C64 1.447(10) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.512(10) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O11 C69 1.199(9) . ?
N8 C69 1.299(15) . ?
N8 C70 1.471(17) . ?
N8 C71 1.405(15) . ?
C69 C74 1.56(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
O12 C72 1.20(2) . ?
N9 C72 1.288(19) . ?
N9 C73 1.43(2) . ?
N9 C76 1.453(10) . ?
C72 C75 1.52(3) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 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
O1 Cd1 O2 121.72(13) . 2_467 ?
O1 Cd1 O5 147.87(12) . 1_556 ?
O1 Cd1 O6 92.91(12) . 1_556 ?
O1 Cd1 N2 97.49(14) . 1_465 ?
O1 Cd1 C7 120.48(13) . 1_556 ?
O1 Cd1 N1 90.74(15) . . ?
O2 Cd1 O5 90.00(12) 2_467 1_556 ?
O2 Cd1 O6 144.72(12) 2_467 1_556 ?
O2 Cd1 C7 117.23(13) 2_467 1_556 ?
O2 Cd1 N1 84.21(13) 2_467 . ?
O5 Cd1 O6 55.01(11) 1_556 1_556 ?
O5 Cd1 C7 27.40(12) 1_556 1_556 ?
O6 Cd1 C7 27.62(12) 1_556 1_556 ?
N2 Cd1 O2 85.43(13) 1_465 2_467 ?
N2 Cd1 O5 89.41(13) 1_465 1_556 ?
N2 Cd1 O6 97.35(14) 1_465 1_556 ?
N2 Cd1 C7 94.47(14) 1_465 1_556 ?
N2 Cd1 N1 169.13(13) 1_465 . ?
N1 Cd1 O5 87.33(13) . 1_556 ?
N1 Cd1 O6 89.27(14) . 1_556 ?
N1 Cd1 C7 87.39(14) . 1_556 ?
C6 O1 Cd1 113.3(3) . . ?
C6 O2 Cd1 161.3(3) . 2_467 ?
C38 O3 H3 121.3 . . ?
C38 O4 H4 110(10) . . ?
C7 O5 Cd1 91.0(3) . 1_554 ?
C7 O6 Cd1 89.6(3) . 1_554 ?
C1 N2 Cd1 115.8(3) . 1_645 ?
C1 N2 C5 120.0 . . ?
C5 N2 Cd1 124.2(3) . 1_645 ?
C56 N2 Cd1 131.6(6) . 1_645 ?
C56 N2 C57 114.2(9) . . ?
C57 N2 Cd1 114.2(7) . 1_645 ?
N2 C1 H1 120.0 . . ?
N2 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C55 124.2(8) . . ?
C4 C3 C55 115.7(8) . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N2 C5 H5 120.0 . . ?
C4 C5 N2 120.0 . . ?
C4 C5 H5 120.0 . . ?
C20 N3 C16 116.2(4) . . ?
C14 N4 C16 115.4(4) . . ?
C20 N5 C14 114.8(4) . . ?
O1 C6 C8 116.7(4) . . ?
O2 C6 O1 124.3(4) . . ?
O2 C6 C8 119.0(4) . . ?
O5 C7 Cd1 61.6(2) . 1_554 ?
O5 C7 O6 124.3(4) . . ?
O5 C7 C9 117.3(4) . . ?
O6 C7 Cd1 62.8(3) . 1_554 ?
O6 C7 C9 118.4(4) . . ?
C9 C7 Cd1 176.6(3) . 1_554 ?
C11 C8 C6 121.9(4) . . ?
C11 C8 C17 119.7(4) . . ?
C17 C8 C6 118.4(4) . . ?
C15 C9 C7 120.6(4) . . ?
C15 C9 C25 119.3(4) . . ?
C25 C9 C7 120.1(4) . . ?
C12 C10 C16 121.6(4) . . ?
C19 C10 C12 119.7(4) . . ?
C19 C10 C16 118.6(4) . . ?
C8 C11 H11 119.8 . . ?
C8 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C12 H12 120.1 . . ?
C11 C12 C10 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C18 C13 C14 120.8(4) . . ?
C21 C13 C14 120.8(4) . . ?
C21 C13 C18 118.3(4) . . ?
N4 C14 N5 124.6(4) . . ?
N4 C14 C13 117.7(4) . . ?
N5 C14 C13 117.8(4) . . ?
C9 C15 H15 119.7 . . ?
C18 C15 C9 120.6(4) . . ?
C18 C15 H15 119.7 . . ?
N3 C16 N4 123.9(4) . . ?
N3 C16 C10 117.8(4) . . ?
N4 C16 C10 118.2(4) . . ?
C8 C17 H17 119.9 . . ?
C19 C17 C8 120.3(4) . . ?
C19 C17 H17 119.9 . . ?
C13 C18 H18 119.6 . . ?
C15 C18 C13 120.8(4) . . ?
C15 C18 H18 119.6 . . ?
C10 C19 H19 120.0 . . ?
C17 C19 C10 120.1(4) . . ?
C17 C19 H19 120.0 . . ?
N3 C20 N5 125.1(4) . . ?
N3 C20 C24 117.2(4) . . ?
N5 C20 C24 117.7(4) . . ?
C13 C21 H21 119.6 . . ?
C25 C21 C13 120.8(4) . . ?
C25 C21 H21 119.6 . . ?
C29 C22 H22 121.0 . . ?
C58 C22 H22 121.0 . . ?
C58 C22 C29 118.1(9) . . ?
C26 C23 H23 119.5 . . ?
C56 C23 H23 119.5 . . ?
C56 C23 C26 121.0(10) . . ?
C27 C24 C20 121.8(5) . . ?
C27 C24 C28 119.0(5) . . ?
C28 C24 C20 119.2(4) . . ?
C9 C25 C21 120.0(4) . . ?
C9 C25 H25 120.0 . . ?
C21 C25 H25 120.0 . . ?
C23 C26 C44 122.6(10) . . ?
C36 C26 C23 115.4(9) . . ?
C36 C26 C44 122.0(10) . . ?
C24 C27 H27 119.6 . . ?
C24 C27 C35 120.8(5) . . ?
C35 C27 H27 119.6 . . ?
C24 C28 H28 120.0 . . ?
C39 C28 C24 120.0(5) . . ?
C39 C28 H28 120.0 . . ?
C22 C29 C41 126.5(13) . . ?
C59 C29 C22 115.9(8) . . ?
C59 C29 C41 117.1(11) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C34 120.0 . . ?
C34 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C54 118.1(12) . . ?
C32 C31 C54 121.6(12) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
N1 C33 C32 120.0 . . ?
N1 C33 H33 120.0 . . ?
C33 N1 Cd1 131.8(4) . . ?
C34 N1 Cd1 108.2(4) . . ?
C34 N1 C33 120.0 . . ?
C58 N1 Cd1 122.6(6) . . ?
C60 N1 Cd1 120.5(7) . . ?
C60 N1 C58 116.6(8) . . ?
C30 C34 H34 120.0 . . ?
N1 C34 C30 120.0 . . ?
N1 C34 H34 120.0 . . ?
C27 C35 H35 119.8 . . ?
C37 C35 C27 120.3(5) . . ?
C37 C35 H35 119.8 . . ?
C26 C36 H36 120.0 . . ?
C26 C36 C57 120.0(11) . . ?
C57 C36 H36 120.0 . . ?
C35 C37 C38 120.7(6) . . ?
C39 C37 C35 119.4(5) . . ?
C39 C37 C38 119.9(6) . . ?
O3 C38 C37 117.8(7) . . ?
O4 C38 O3 124.9(6) . . ?
O4 C38 C37 117.3(7) . . ?
C28 C39 H39 119.8 . . ?
C37 C39 C28 120.5(6) . . ?
C37 C39 H39 119.8 . . ?
C41 C40 C43 126.8(9) . . ?
C41 C40 C49 114.3(9) . . ?
C43 C40 C49 118.9(8) . . ?
C29 C41 H41 113.4 . . ?
C40 C41 C29 133.2(11) . . ?
C40 C41 H41 113.4 . . ?
C45 C42 C48 119.9(8) . . ?
C54 C42 C45 126.1(10) . . ?
C54 C42 C48 114.0(9) . . ?
C40 C43 H43A 109.2 . . ?
C40 C43 H43B 109.2 . . ?
C40 C43 C53 112.3(10) . . ?
H43A C43 H43B 107.9 . . ?
C53 C43 H43A 109.2 . . ?
C53 C43 H43B 109.2 . . ?
C26 C44 H44 115.7 . . ?
C47 C44 C26 128.7(10) . . ?
C47 C44 H44 115.7 . . ?
C42 C45 H45A 109.3 . . ?
C42 C45 H45B 109.3 . . ?
C42 C45 C52 111.6(10) . . ?
H45A C45 H45B 108.0 . . ?
C52 C45 H45A 109.3 . . ?
C52 C45 H45B 109.3 . . ?
C50 C46 C49 117.4(9) . . ?
C55 C46 C49 115.1(9) . . ?
C55 C46 C50 127.6(9) . . ?
C44 C47 C48 114.9(9) . . ?
C44 C47 C51 126.6(9) . . ?
C51 C47 C48 118.4(9) . . ?
O7 C48 C42 122.0(9) . . ?
O7 C48 C47 120.1(9) . . ?
C42 C48 C47 117.8(9) . . ?
O8 C49 C40 121.0(9) . . ?
O8 C49 C46 119.9(9) . . ?
C40 C49 C46 119.1(8) . . ?
C46 C50 H50A 109.0 . . ?
C46 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C53 C50 C46 113.0(10) . . ?
C53 C50 H50A 109.0 . . ?
C53 C50 H50B 109.0 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 C47 110.6(11) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C45 C52 H52A 109.4 . . ?
C45 C52 H52B 109.4 . . ?
C51 C52 C45 111.3(12) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C43 C53 H53A 108.7 . . ?
C43 C53 H53B 108.7 . . ?
C50 C53 C43 114.4(10) . . ?
C50 C53 H53A 108.7 . . ?
C50 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C31 C54 H54 114.4 . . ?
C42 C54 C31 131.2(11) . . ?
C42 C54 H54 114.4 . . ?
C3 C55 H55 115.2 . . ?
C46 C55 C3 129.7(10) . . ?
C46 C55 H55 115.2 . . ?
N2 C56 C23 124.8(11) . . ?
N2 C56 H56 117.6 . . ?
C23 C56 H56 117.6 . . ?
N2 C57 C36 124.5(12) . . ?
N2 C57 H57 117.8 . . ?
C36 C57 H57 117.8 . . ?
C22 C58 H58 117.7 . . ?
N1 C58 C22 124.7(10) . . ?
N1 C58 H58 117.7 . . ?
C29 C59 H59 119.1 . . ?
C60 C59 C29 121.8(10) . . ?
C60 C59 H59 119.1 . . ?
N1 C60 C59 122.9(10) . . ?
N1 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C65 N6 C66 109.5(19) . . ?
C65 N6 C68 123(2) . . ?
C66 N6 C68 127(2) . . ?
O9 C65 N6 116.0(19) . . ?
O9 C65 C67 131(2) . . ?
N6 C65 C67 113.3(17) . . ?
N6 C66 H66A 109.5 . . ?
N6 C66 H66B 109.5 . . ?
N6 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N6 C68 H68A 109.5 . . ?
N6 C68 H68B 109.5 . . ?
N6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 N7 C64 124(2) . . ?
C62 N7 C61 120.1(18) . . ?
C62 N7 C64 115.5(19) . . ?
N7 C61 H61A 109.5 . . ?
N7 C61 H61B 109.5 . . ?
N7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O10 C62 N7 114(2) . . ?
O10 C62 C63 129(2) . . ?
N7 C62 C63 116.6(18) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C69 N8 C70 106.9(15) . . ?
C69 N8 C71 128.6(18) . . ?
C71 N8 C70 120.8(19) . . ?
O11 C69 N8 126.2(16) . . ?
O11 C69 C74 118.3(16) . . ?
N8 C69 C74 110.4(14) . . ?
N8 C70 H70A 109.5 . . ?
N8 C70 H70B 109.5 . . ?
N8 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 N9 C73 114.8(16) . . ?
C72 N9 C76 125.9(19) . . ?
C73 N9 C76 119.2(17) . . ?
O12 C72 N9 127.5(19) . . ?
O12 C72 C75 116.1(16) . . ?
N9 C72 C75 116.1(18) . . ?
N9 C73 H73A 109.5 . . ?
N9 C73 H73B 109.5 . . ?
N9 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N9 C76 H76A 109.5 . . ?
N9 C76 H76B 109.5 . . ?
N9 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_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 3.294
_oxdiff_exptl_absorpt_empirical_full_min 0.562
