#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:03:19 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710711
loop_
_publ_author_name
'Wang, Huarui'
'Tian, Xu-Ke'
'Zhang, Ji-Rui'
'Wen, Meng-Yao'
'Yang, Xiao-Gang'
_publ_section_title
;
 Acridine based metal-organic framework host-guest featuring efficient
 photoelectrochemical-type photodetector and white LED
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01649D
_journal_year                    2022
_chemical_formula_moiety         'C40 H32 Cd3 O20, H2 O, C13 H10 N, 2(C6 H5 N)'
_chemical_formula_sum            'C65 H54 Cd3 N3 O21'
_chemical_formula_weight         1550.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.185(3)
_cell_angle_beta                 100.971(3)
_cell_angle_gamma                107.234(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3911(4)
_cell_length_b                   17.2576(7)
_cell_length_c                   19.1393(7)
_cell_measurement_reflns_used    11490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1390
_cell_measurement_theta_min      3.4950
_cell_volume                     2959.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  16.00   1.00   13.00    --  -13.57 -99.00 -30.00   28
  2  ω     16.00  79.00   1.00   13.00    --   14.89  57.00  60.00   63
  3  ω     -2.00  82.00   1.00   13.00    --   14.89  57.00 -90.00   84
  4  ω      3.00  84.00   1.00   13.00    --   14.89  38.00   0.00   81
  5  ω    -20.00  48.00   1.00   13.00    --   14.89 -99.00-180.00   68
  6  ω     -1.00  33.00   1.00   13.00    --   14.89  57.00 150.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133656000
_diffrn_orient_matrix_UB_12      -0.0107420000
_diffrn_orient_matrix_UB_13      -0.0402925000
_diffrn_orient_matrix_UB_21      0.0112007000
_diffrn_orient_matrix_UB_22      -0.0396308000
_diffrn_orient_matrix_UB_23      -0.0044609000
_diffrn_orient_matrix_UB_31      -0.0731649000
_diffrn_orient_matrix_UB_32      -0.0224503000
_diffrn_orient_matrix_UB_33      -0.0064740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.473
_diffrn_reflns_theta_min         3.333
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         12205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0467
_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)+(0.0260P)²+9.5438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10435
_reflns_number_total             12205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01649d3.cif
_cod_data_source_block           q219
_cod_database_code               7710711
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1O1N1Cd1
_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.
;
_shelx_estimated_absorpt_t_max   0.777
_shelx_estimated_absorpt_t_min   0.738
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O21(H21A,H21B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C19(H19A,H19B), C29(H29A,H29B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C12(H12), C14(H14), C16(H16), C22(H22), C24(H24),
 C26(H26), C32(H32), C34(H34), C36(H36), N1(H1), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), N2(H2A), C56(H56),
 C57(H57), C58(H58), C59(H59), N3(H3), C62(H62), C63(H63), C64(H64), C65(H65)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C40(H40A,H40B,
 H40C)
;
_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 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.585
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.66756(4) 0.35834(2) 0.53619(2) 0.02266(9) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.5000 0.5000 0.01970(11) Uani 1 2 d S T P . .
Cd3 Cd 0.0000 0.0000 0.0000 0.02239(12) Uani 1 2 d S T P . .
Cd4 Cd 0.81117(4) 0.11012(2) -0.06065(2) 0.02297(9) Uani 1 1 d . . . . .
O1 O 0.7909(5) 0.4762(2) 0.6740(2) 0.0409(10) Uani 1 1 d . . . . .
O2 O 0.7085(4) 0.5034(2) 0.5741(2) 0.0305(8) Uani 1 1 d . . . . .
O3 O 1.0207(5) 0.7312(3) 0.9373(2) 0.0468(11) Uani 1 1 d . . . . .
O4 O 1.0383(4) 0.8645(2) 0.9459(2) 0.0342(9) Uani 1 1 d . . . . .
O5 O 0.8537(5) 0.8249(2) 0.6648(2) 0.0444(11) Uani 1 1 d . . . . .
O6 O 0.4696(4) 0.2888(3) 0.5555(2) 0.0407(10) Uani 1 1 d . . . . .
O7 O 0.3820(4) 0.3783(2) 0.5190(2) 0.0370(9) Uani 1 1 d . . . . .
O8 O -0.1009(4) 0.3638(3) 0.5310(2) 0.0384(9) Uani 1 1 d . . . . .
O9 O -0.2252(4) 0.2657(2) 0.5672(3) 0.0401(10) Uani 1 1 d . . . . .
O10 O 0.0869(5) 0.1163(3) 0.6398(3) 0.0493(11) Uani 1 1 d . . . . .
O11 O 0.5767(4) 0.2966(3) 0.4072(2) 0.0408(10) Uani 1 1 d . . . . .
O12 O 0.5590(4) 0.4220(2) 0.4041(2) 0.0400(10) Uani 1 1 d . . . . .
O13 O 0.3223(4) 0.0241(2) 0.1626(2) 0.0377(9) Uani 1 1 d . . . . .
O14 O 0.2313(3) 0.0376(2) 0.05504(19) 0.0281(8) Uani 1 1 d . . . . .
O15 O 0.3954(5) 0.3704(2) 0.1293(2) 0.0414(10) Uani 1 1 d . . . . .
O16 O 0.0555(4) 0.0439(2) -0.0914(2) 0.0338(9) Uani 1 1 d . . . . .
O17 O -0.0189(4) 0.1445(2) -0.1150(2) 0.0361(9) Uani 1 1 d . . . . .
O18 O 0.5770(5) 0.1038(3) -0.0437(3) 0.0561(13) Uani 1 1 d . . . . .
O19 O 0.6862(4) 0.1821(2) -0.1008(2) 0.0354(9) Uani 1 1 d . . . . .
O20 O 0.3562(4) 0.3144(3) -0.1980(3) 0.0416(10) Uani 1 1 d . . . . .
C1 C 0.8273(5) 0.6264(3) 0.6962(3) 0.0211(10) Uani 1 1 d . . . . .
C2 C 0.8847(5) 0.6575(3) 0.7766(3) 0.0247(11) Uani 1 1 d . . . . .
H2 H 0.8905 0.6185 0.8002 0.030 Uiso 1 1 calc R . . . .
C3 C 0.9327(5) 0.7471(3) 0.8206(3) 0.0232(10) Uani 1 1 d . . . . .
C4 C 0.9241(5) 0.8064(3) 0.7860(3) 0.0261(11) Uani 1 1 d . . . . .
H4 H 0.9558 0.8663 0.8161 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8678(5) 0.7747(3) 0.7064(3) 0.0265(11) Uani 1 1 d . . . . .
C6 C 0.8205(5) 0.6851(3) 0.6611(3) 0.0249(11) Uani 1 1 d . . . . .
H6 H 0.7843 0.6646 0.6076 0.030 Uiso 1 1 calc R . . . .
C7 C 0.7735(5) 0.5298(3) 0.6469(3) 0.0253(11) Uani 1 1 d . . . . .
C8 C 0.9996(5) 0.7814(3) 0.9070(3) 0.0275(11) Uani 1 1 d . . . . .
C9 C 0.8824(7) 0.9156(4) 0.7057(4) 0.0453(16) Uani 1 1 d . . . . .
H9A H 0.9828 0.9478 0.7335 0.054 Uiso 1 1 calc R . . . .
H9B H 0.8299 0.9224 0.7425 0.054 Uiso 1 1 calc R . . . .
C10 C 0.8364(8) 0.9492(5) 0.6455(5) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.8964 0.9481 0.6131 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.8433 1.0086 0.6705 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.7399 0.9123 0.6144 0.100 Uiso 1 1 calc GR . . . .
C11 C 0.2362(5) 0.2759(3) 0.5571(3) 0.0257(11) Uani 1 1 d . . . . .
C12 C 0.1267(5) 0.3050(3) 0.5456(3) 0.0283(11) Uani 1 1 d . . . . .
H12 H 0.1336 0.3477 0.5249 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0061(5) 0.2703(3) 0.5648(3) 0.0266(11) Uani 1 1 d . . . . .
C14 C -0.0030(6) 0.2072(3) 0.5964(3) 0.0326(12) Uani 1 1 d . . . . .
H14 H -0.0829 0.1847 0.6102 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1069(6) 0.1777(3) 0.6075(3) 0.0312(12) Uani 1 1 d . . . . .
C16 C 0.2264(5) 0.2113(3) 0.5873(3) 0.0323(12) Uani 1 1 d . . . . .
H16 H 0.2994 0.1908 0.5938 0.039 Uiso 1 1 calc R . . . .
C17 C 0.3729(5) 0.3175(3) 0.5422(3) 0.0279(11) Uani 1 1 d . . . . .
C18 C -0.1145(5) 0.3016(3) 0.5538(3) 0.0293(12) Uani 1 1 d . . . . .
C19 C 0.1886(7) 0.0764(4) 0.6471(4) 0.0455(16) Uani 1 1 d . . . . .
H19A H 0.1787 0.0502 0.6848 0.055 Uiso 1 1 calc R . . . .
H19B H 0.2833 0.1216 0.6660 0.055 Uiso 1 1 calc R . . . .
C20 C 0.1707(8) 0.0074(5) 0.5721(5) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.1953 0.0346 0.5372 0.096 Uiso 1 1 calc GR . . . .
H20B H 0.0738 -0.0336 0.5501 0.096 Uiso 1 1 calc GR . . . .
H20C H 0.2315 -0.0234 0.5806 0.096 Uiso 1 1 calc GR . . . .
C21 C 0.4801(5) 0.2992(3) 0.2851(3) 0.0262(11) Uani 1 1 d . . . . .
C22 C 0.4329(5) 0.2084(3) 0.2462(3) 0.0251(11) Uani 1 1 d . . . . .
H22 H 0.4447 0.1734 0.2733 0.030 Uiso 1 1 calc R . . . .
C23 C 0.3684(5) 0.1703(3) 0.1670(3) 0.0238(10) Uani 1 1 d . . . . .
C24 C 0.3557(5) 0.2222(3) 0.1250(3) 0.0263(11) Uani 1 1 d . . . . .
H24 H 0.3156 0.1962 0.0715 0.032 Uiso 1 1 calc R . . . .
C25 C 0.4031(6) 0.3128(3) 0.1637(3) 0.0291(11) Uani 1 1 d . . . . .
C26 C 0.4650(5) 0.3513(3) 0.2441(3) 0.0277(11) Uani 1 1 d . . . . .
H26 H 0.4961 0.4121 0.2702 0.033 Uiso 1 1 calc R . . . .
C27 C 0.5422(5) 0.3426(3) 0.3726(3) 0.0292(12) Uani 1 1 d . . . . .
C28 C 0.3055(5) 0.0723(3) 0.1267(3) 0.0246(11) Uani 1 1 d . . . . .
C29 C 0.3383(7) 0.3358(4) 0.0470(3) 0.0391(14) Uani 1 1 d . . . . .
H29A H 0.2390 0.2978 0.0301 0.047 Uiso 1 1 calc R . . . .
H29B H 0.3892 0.3020 0.0229 0.047 Uiso 1 1 calc R . . . .
C30 C 0.3557(8) 0.4146(4) 0.0253(4) 0.0573(19) Uani 1 1 d . . . . .
H30A H 0.3100 0.3946 -0.0292 0.086 Uiso 1 1 calc GR . . . .
H30B H 0.4547 0.4484 0.0376 0.086 Uiso 1 1 calc GR . . . .
H30C H 0.3133 0.4507 0.0538 0.086 Uiso 1 1 calc GR . . . .
C31 C 0.2077(5) 0.1505(3) -0.1232(3) 0.0233(10) Uani 1 1 d . . . . .
C32 C 0.3228(5) 0.1294(3) -0.0986(3) 0.0263(11) Uani 1 1 d . . . . .
H32 H 0.3135 0.0880 -0.0765 0.032 Uiso 1 1 calc R . . . .
C33 C 0.4523(5) 0.1711(3) -0.1074(3) 0.0259(11) Uani 1 1 d . . . . .
C34 C 0.4657(6) 0.2323(3) -0.1410(3) 0.0305(12) Uani 1 1 d . . . . .
H34 H 0.5522 0.2595 -0.1471 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3515(5) 0.2534(3) -0.1656(3) 0.0281(11) Uani 1 1 d . . . . .
C36 C 0.2223(5) 0.2123(3) -0.1567(3) 0.0269(11) Uani 1 1 d . . . . .
H36 H 0.1451 0.2261 -0.1731 0.032 Uiso 1 1 calc R . . . .
C37 C 0.0711(5) 0.1099(3) -0.1091(3) 0.0247(10) Uani 1 1 d . . . . .
C38 C 0.5800(6) 0.1508(4) -0.0812(3) 0.0315(12) Uani 1 1 d . . . . .
C39 C 0.4844(6) 0.3499(4) -0.2157(4) 0.0426(15) Uani 1 1 d . . . . .
H39A H 0.4993 0.3027 -0.2524 0.051 Uiso 1 1 calc R . . . .
H39B H 0.5652 0.3781 -0.1690 0.051 Uiso 1 1 calc R . . . .
C40 C 0.4710(7) 0.4153(4) -0.2490(4) 0.0481(16) Uani 1 1 d . . . . .
H40A H 0.3841 0.3892 -0.2910 0.072 Uiso 1 1 calc GR . . . .
H40B H 0.5496 0.4330 -0.2678 0.072 Uiso 1 1 calc GR . . . .
H40C H 0.4706 0.4660 -0.2098 0.072 Uiso 1 1 calc GR . . . .
O21 O 0.1215(7) 0.5209(4) 0.5682(5) 0.106(2) Uani 1 1 d . . . . .
H21A H 0.0834 0.4670 0.5610 0.158 Uiso 1 1 d G . . . .
H21B H 0.0572 0.5409 0.5595 0.158 Uiso 1 1 d G . . . .
N1 N 0.1765(6) 0.6399(4) 0.7135(4) 0.0568(16) Uani 1 1 d . . . . .
H1 H 0.1417 0.6032 0.6659 0.068 Uiso 1 1 calc R . . . .
C41 C 0.2031(6) 0.7272(4) 0.7287(4) 0.0477(17) Uani 1 1 d . . . . .
C42 C 0.1740(8) 0.7552(6) 0.6690(5) 0.067(2) Uani 1 1 d . . . . .
H42 H 0.1355 0.7151 0.6177 0.080 Uiso 1 1 calc R . . . .
C43 C 0.2031(9) 0.8423(6) 0.6871(6) 0.080(3) Uani 1 1 d . . . . .
H43 H 0.1819 0.8615 0.6476 0.096 Uiso 1 1 calc R . . . .
C44 C 0.2644(10) 0.9045(6) 0.7641(7) 0.090(3) Uani 1 1 d . . . . .
H44 H 0.2850 0.9640 0.7745 0.108 Uiso 1 1 calc R . . . .
C45 C 0.2935(8) 0.8789(5) 0.8226(6) 0.076(3) Uani 1 1 d . . . . .
H45 H 0.3334 0.9204 0.8734 0.091 Uiso 1 1 calc R . . . .
C46 C 0.2636(7) 0.7888(5) 0.8070(4) 0.0553(19) Uani 1 1 d . . . . .
C47 C 0.2876(7) 0.7570(5) 0.8627(4) 0.060(2) Uani 1 1 d . . . . .
H47 H 0.3258 0.7966 0.9142 0.072 Uiso 1 1 calc R . . . .
C48 C 0.2583(7) 0.6695(6) 0.8467(5) 0.064(2) Uani 1 1 d . . . . .
C49 C 0.2833(9) 0.6371(8) 0.9043(7) 0.092(3) Uani 1 1 d . . . . .
H49 H 0.3165 0.6755 0.9561 0.110 Uiso 1 1 calc R . . . .
C50 C 0.2602(10) 0.5516(10) 0.8858(8) 0.103(4) Uani 1 1 d . . . . .
H50 H 0.2794 0.5317 0.9250 0.123 Uiso 1 1 calc R . . . .
C51 C 0.2073(10) 0.4911(8) 0.8077(9) 0.104(4) Uani 1 1 d . . . . .
H51 H 0.1932 0.4322 0.7964 0.125 Uiso 1 1 calc R . . . .
C52 C 0.1763(9) 0.5179(6) 0.7486(7) 0.079(3) Uani 1 1 d . . . . .
H52 H 0.1399 0.4780 0.6972 0.095 Uiso 1 1 calc R . . . .
C53 C 0.2018(7) 0.6081(5) 0.7686(5) 0.0555(18) Uani 1 1 d . . . . .
N2 N 0.9788(6) 0.5618(4) 0.9732(4) 0.0590(16) Uani 1 1 d . . . . .
H2A H 0.9663 0.6006 0.9563 0.071 Uiso 1 1 calc R . . . .
C54 C 0.9467(7) 0.4773(4) 0.9199(4) 0.0486(16) Uani 1 1 d . . . . .
C55 C 1.0296(7) 0.5857(4) 1.0517(4) 0.0458(15) Uani 1 1 d . . . . .
C56 C 1.0530(7) 0.6698(5) 1.1040(5) 0.0586(19) Uani 1 1 d . . . . .
H56 H 1.0356 0.7108 1.0856 0.070 Uiso 1 1 calc R . . . .
C57 C 1.1009(8) 0.6917(5) 1.1810(5) 0.068(2) Uani 1 1 d . . . . .
H57 H 1.1148 0.7475 1.2152 0.082 Uiso 1 1 calc R . . . .
C58 C 1.1301(8) 0.6307(6) 1.2101(5) 0.072(2) Uani 1 1 d . . . . .
H58 H 1.1647 0.6470 1.2633 0.086 Uiso 1 1 calc R . . . .
C59 C 1.1079(8) 0.5488(6) 1.1610(5) 0.065(2) Uani 1 1 d . . . . .
H59 H 1.1288 0.5094 1.1805 0.078 Uiso 1 1 calc R . . . .
N3 N -0.4446(6) 0.0880(4) 0.5148(3) 0.0533(14) Uani 1 1 d . . . . .
H3 H -0.4091 0.1433 0.5240 0.064 Uiso 1 1 calc R . . . .
C60 C -0.4933(6) 0.0278(4) 0.4395(3) 0.0389(14) Uani 1 1 d . . . . .
C61 C -0.4507(7) 0.0627(4) 0.5758(3) 0.0416(14) Uani 1 1 d . . . . .
C62 C -0.4013(8) 0.1253(5) 0.6522(4) 0.062(2) Uani 1 1 d . . . . .
H62 H -0.3643 0.1852 0.6624 0.075 Uiso 1 1 calc R . . . .
C63 C -0.4080(9) 0.0979(7) 0.7110(4) 0.077(3) Uani 1 1 d . . . . .
H63 H -0.3745 0.1392 0.7617 0.092 Uiso 1 1 calc R . . . .
C64 C -0.4649(8) 0.0078(7) 0.6959(4) 0.069(2) Uani 1 1 d . . . . .
H64 H -0.4685 -0.0094 0.7371 0.083 Uiso 1 1 calc R . . . .
C65 C -0.5149(8) -0.0552(6) 0.6229(4) 0.060(2) Uani 1 1 d . . . . .
H65 H -0.5535 -0.1147 0.6139 0.072 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C18 88.51(14) . 1_655 ?
O2 Cd1 O1 53.55(12) . . ?
O2 Cd1 O8 99.33(13) . 1_655 ?
O2 Cd1 O9 139.25(13) . 1_655 ?
O2 Cd1 C18 121.14(14) . 1_655 ?
O6 Cd1 O1 97.20(15) . . ?
O6 Cd1 O2 109.81(14) . . ?
O6 Cd1 O8 146.56(13) . 1_655 ?
O6 Cd1 O9 91.89(13) . 1_655 ?
O6 Cd1 O11 94.39(15) . . ?
O6 Cd1 C18 119.12(15) . 1_655 ?
O8 Cd1 O1 86.92(14) 1_655 . ?
O8 Cd1 C18 27.52(14) 1_655 1_655 ?
O9 Cd1 O1 90.83(14) 1_655 . ?
O9 Cd1 O8 54.77(12) 1_655 1_655 ?
O9 Cd1 C18 27.25(14) 1_655 1_655 ?
O11 Cd1 O1 160.48(14) . . ?
O11 Cd1 O2 107.60(14) . . ?
O11 Cd1 O8 92.02(15) . 1_655 ?
O11 Cd1 O9 104.46(15) . 1_655 ?
O11 Cd1 C18 99.50(15) . 1_655 ?
O2 Cd2 O2 180.0 2_666 . ?
O7 Cd2 O2 92.26(13) . 2_666 ?
O7 Cd2 O2 92.27(13) 2_666 . ?
O7 Cd2 O2 87.74(13) . . ?
O7 Cd2 O2 87.74(13) 2_666 2_666 ?
O7 Cd2 O7 180.0 . 2_666 ?
O12 Cd2 O2 82.00(14) . . ?
O12 Cd2 O2 81.99(14) 2_666 2_666 ?
O12 Cd2 O2 98.00(14) . 2_666 ?
O12 Cd2 O2 98.00(14) 2_666 . ?
O12 Cd2 O7 92.53(14) 2_666 2_666 ?
O12 Cd2 O7 87.47(14) 2_666 . ?
O12 Cd2 O7 87.47(14) . 2_666 ?
O12 Cd2 O7 92.53(14) . . ?
O12 Cd2 O12 180.0 2_666 . ?
Cd4 Cd3 Cd4 180.000(12) 1_455 2_655 ?
O4 Cd3 Cd4 138.13(8) 1_444 1_455 ?
O4 Cd3 Cd4 41.87(8) 1_444 2_655 ?
O4 Cd3 Cd4 41.87(8) 2_666 1_455 ?
O4 Cd3 Cd4 138.13(8) 2_666 2_655 ?
O4 Cd3 O4 180.0(2) 2_666 1_444 ?
O14 Cd3 Cd4 47.30(9) 2 1_455 ?
O14 Cd3 Cd4 132.70(9) . 1_455 ?
O14 Cd3 Cd4 132.70(9) 2 2_655 ?
O14 Cd3 Cd4 47.30(9) . 2_655 ?
O14 Cd3 O4 103.95(12) 2 1_444 ?
O14 Cd3 O4 103.95(12) . 2_666 ?
O14 Cd3 O4 76.05(12) 2 2_666 ?
O14 Cd3 O4 76.05(12) . 1_444 ?
O14 Cd3 O14 180.0 . 2 ?
O16 Cd3 Cd4 115.48(10) . 2_655 ?
O16 Cd3 Cd4 64.52(10) . 1_455 ?
O16 Cd3 Cd4 64.52(10) 2 2_655 ?
O16 Cd3 Cd4 115.48(10) 2 1_455 ?
O16 Cd3 O4 87.80(13) . 2_666 ?
O16 Cd3 O4 92.20(13) . 1_444 ?
O16 Cd3 O4 92.20(13) 2 2_666 ?
O16 Cd3 O4 87.80(13) 2 1_444 ?
O16 Cd3 O14 92.04(13) 2 . ?
O16 Cd3 O14 87.96(13) . . ?
O16 Cd3 O14 92.04(13) . 2 ?
O16 Cd3 O14 87.96(13) 2 2 ?
O16 Cd3 O16 180.0 2 . ?
O4 Cd4 Cd3 45.59(9) 2_766 1_655 ?
O4 Cd4 O13 127.63(13) 2_766 2_655 ?
O4 Cd4 O14 74.08(11) 2_766 2_655 ?
O4 Cd4 O18 108.86(15) 2_766 . ?
O4 Cd4 C38 126.57(15) 2_766 . ?
O13 Cd4 Cd3 84.91(9) 2_655 1_655 ?
O13 Cd4 O14 54.54(12) 2_655 2_655 ?
O13 Cd4 O18 83.71(16) 2_655 . ?
O13 Cd4 C38 87.58(15) 2_655 . ?
O14 Cd4 Cd3 41.13(7) 2_655 1_655 ?
O14 Cd4 C38 114.80(14) 2_655 . ?
O17 Cd4 Cd3 82.86(9) 1_655 1_655 ?
O17 Cd4 O4 95.19(14) 1_655 2_766 ?
O17 Cd4 O13 93.85(14) 1_655 2_655 ?
O17 Cd4 O14 110.56(12) 1_655 2_655 ?
O17 Cd4 O18 151.43(14) 1_655 . ?
O17 Cd4 C38 124.42(15) 1_655 . ?
O18 Cd4 Cd3 125.01(9) . 1_655 ?
O18 Cd4 O14 91.19(13) . 2_655 ?
O18 Cd4 C38 27.27(14) . . ?
O19 Cd4 Cd3 179.78(11) . 1_655 ?
O19 Cd4 O4 134.56(14) . 2_766 ?
O19 Cd4 O13 94.90(13) . 2_655 ?
O19 Cd4 O14 138.65(12) . 2_655 ?
O19 Cd4 O17 97.26(14) . 1_655 ?
O19 Cd4 O18 54.85(13) . . ?
O19 Cd4 C38 27.67(15) . . ?
C38 Cd4 Cd3 152.18(12) . 1_655 ?
C7 O1 Cd1 86.8(3) . . ?
Cd1 O2 Cd2 101.55(13) . . ?
C7 O2 Cd1 99.5(3) . . ?
C7 O2 Cd2 136.5(3) . . ?
Cd4 O4 Cd3 92.54(12) 2_766 1_666 ?
C8 O4 Cd3 154.9(3) . 1_666 ?
C8 O4 Cd4 103.9(3) . 2_766 ?
C5 O5 C9 118.5(4) . . ?
C17 O6 Cd1 114.1(3) . . ?
C17 O7 Cd2 154.6(4) . . ?
C18 O8 Cd1 90.7(3) . 1_455 ?
C18 O9 Cd1 93.2(3) . 1_455 ?
C15 O10 C19 118.8(4) . . ?
C27 O11 Cd1 118.3(3) . . ?
C27 O12 Cd2 135.7(4) . . ?
C28 O13 Cd4 97.1(3) . 2_655 ?
Cd3 O14 Cd4 91.57(11) . 2_655 ?
C28 O14 Cd3 130.3(3) . . ?
C28 O14 Cd4 87.9(3) . 2_655 ?
C25 O15 C29 118.2(4) . . ?
C37 O16 Cd3 139.0(3) . . ?
C37 O17 Cd4 116.6(3) . 1_455 ?
C38 O18 Cd4 85.3(3) . . ?
C38 O19 Cd4 96.8(3) . . ?
C35 O20 C39 116.5(4) . . ?
C2 C1 C7 120.6(4) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 119.3(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 C8 119.4(4) . . ?
C4 C3 C8 119.6(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
O5 C5 C4 125.4(4) . . ?
O5 C5 C6 113.9(4) . . ?
C4 C5 C6 120.7(5) . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C7 O2 120.1(4) . . ?
O1 C7 C1 121.8(5) . . ?
O2 C7 C1 118.2(4) . . ?
O3 C8 O4 122.3(5) . . ?
O3 C8 C3 120.2(4) . . ?
O4 C8 C3 117.3(5) . . ?
O5 C9 H9A 110.5 . . ?
O5 C9 H9B 110.5 . . ?
O5 C9 C10 106.1(5) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.5(5) . . ?
C12 C11 C17 120.8(5) . . ?
C16 C11 C17 118.5(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 C18 121.1(5) . . ?
C14 C13 C18 119.1(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
O10 C15 C14 115.0(5) . . ?
O10 C15 C16 124.9(5) . . ?
C16 C15 C14 120.1(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.5(5) . . ?
C15 C16 H16 120.3 . . ?
O6 C17 C11 117.4(5) . . ?
O7 C17 O6 125.2(5) . . ?
O7 C17 C11 117.4(5) . . ?
O8 C18 Cd1 61.8(3) . 1_455 ?
O8 C18 C13 118.8(5) . . ?
O9 C18 Cd1 59.6(3) . 1_455 ?
O9 C18 O8 121.3(5) . . ?
O9 C18 C13 119.9(5) . . ?
C13 C18 Cd1 179.1(4) . 1_455 ?
O10 C19 H19A 109.2 . . ?
O10 C19 H19B 109.2 . . ?
O10 C19 C20 112.0(5) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C27 121.1(5) . . ?
C26 C21 C22 119.9(5) . . ?
C26 C21 C27 118.9(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 C28 119.4(5) . . ?
C24 C23 C28 119.7(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
O15 C25 C24 125.0(5) . . ?
O15 C25 C26 115.2(4) . . ?
C24 C25 C26 119.8(5) . . ?
C21 C26 C25 120.2(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O11 C27 C21 117.3(5) . . ?
O12 C27 O11 125.7(5) . . ?
O12 C27 C21 116.9(5) . . ?
O13 C28 O14 120.5(4) . . ?
O13 C28 C23 120.9(4) . . ?
O14 C28 C23 118.7(5) . . ?
O15 C29 H29A 110.5 . . ?
O15 C29 H29B 110.5 . . ?
O15 C29 C30 106.3(5) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C37 119.2(4) . . ?
C36 C31 C32 120.0(5) . . ?
C36 C31 C37 120.7(4) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(5) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C38 121.3(5) . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 C38 118.5(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
O20 C35 C34 124.3(5) . . ?
O20 C35 C36 116.3(4) . . ?
C34 C35 C36 119.4(5) . . ?
C31 C36 C35 120.5(5) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O16 C37 C31 117.6(4) . . ?
O17 C37 O16 124.6(5) . . ?
O17 C37 C31 117.7(4) . . ?
O18 C38 Cd4 67.4(3) . . ?
O18 C38 O19 122.7(5) . . ?
O18 C38 C33 120.5(5) . . ?
O19 C38 Cd4 55.6(3) . . ?
O19 C38 C33 116.8(5) . . ?
C33 C38 Cd4 169.5(4) . . ?
O20 C39 H39A 109.9 . . ?
O20 C39 H39B 109.9 . . ?
O20 C39 C40 108.9(5) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H21A O21 H21B 109.5 . . ?
C41 N1 H1 118.0 . . ?
C53 N1 H1 118.0 . . ?
C53 N1 C41 124.0(6) . . ?
N1 C41 C42 120.8(6) . . ?
N1 C41 C46 118.5(7) . . ?
C42 C41 C46 120.7(7) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.5(8) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.7(10) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.7(9) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(8) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 118.5(8) . . ?
C47 C46 C41 117.7(7) . . ?
C47 C46 C45 123.8(8) . . ?
C46 C47 H47 118.5 . . ?
C46 C47 C48 123.1(7) . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 122.9(9) . . ?
C47 C48 C53 119.4(8) . . ?
C49 C48 C53 117.7(9) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(11) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.1(12) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.1(11) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 121.3 . . ?
C51 C52 C53 117.4(10) . . ?
C53 C52 H52 121.3 . . ?
N1 C53 C48 117.3(7) . . ?
N1 C53 C52 121.0(8) . . ?
C52 C53 C48 121.8(9) . . ?
C54 N2 H2A 118.7 . . ?
C55 N2 H2A 118.7 . . ?
C55 N2 C54 122.5(6) . . ?
N2 C54 C55 118.2(6) . 2_767 ?
N2 C54 C59 123.2(6) . 2_767 ?
C59 C54 C55 118.6(7) 2_767 2_767 ?
N2 C55 C54 119.2(6) . 2_767 ?
N2 C55 C56 121.2(6) . . ?
C56 C55 C54 119.5(7) . 2_767 ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(7) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(8) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(8) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 H59 119.8 2_767 . ?
C58 C59 C54 120.5(7) . 2_767 ?
C58 C59 H59 119.8 . . ?
C60 N3 H3 118.9 . . ?
C60 N3 C61 122.2(5) . . ?
C61 N3 H3 118.9 . . ?
N3 C60 C61 119.2(5) . 2_456 ?
N3 C60 C65 121.4(6) . 2_456 ?
C61 C60 C65 119.5(6) 2_456 2_456 ?
N3 C61 C60 118.7(5) . 2_456 ?
N3 C61 C62 121.2(6) . . ?
C62 C61 C60 120.1(6) . 2_456 ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(8) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.5(7) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 118.9 . . ?
C65 C64 C63 122.1(7) . . ?
C65 C64 H64 118.9 . . ?
C60 C65 H65 120.9 2_456 . ?
C64 C65 C60 118.2(7) . 2_456 ?
C64 C65 H65 120.9 . . ?
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 2.560(4) . ?
Cd1 O2 2.257(3) . ?
Cd1 O6 2.216(4) . ?
Cd1 O8 2.402(4) 1_655 ?
Cd1 O9 2.354(4) 1_655 ?
Cd1 O11 2.235(4) . ?
Cd1 C18 2.726(5) 1_655 ?
Cd2 O2 2.326(3) . ?
Cd2 O2 2.326(3) 2_666 ?
Cd2 O7 2.273(3) . ?
Cd2 O7 2.273(3) 2_666 ?
Cd2 O12 2.220(4) 2_666 ?
Cd2 O12 2.220(4) . ?
Cd3 Cd4 3.3955(4) 1_455 ?
Cd3 Cd4 3.3955(4) 2_655 ?
Cd3 O4 2.428(4) 2_666 ?
Cd3 O4 2.428(4) 1_444 ?
Cd3 O14 2.234(3) . ?
Cd3 O14 2.234(3) 2 ?
Cd3 O16 2.218(3) . ?
Cd3 O16 2.218(3) 2 ?
Cd4 Cd3 3.3955(4) 1_655 ?
Cd4 O4 2.269(4) 2_766 ?
Cd4 O13 2.311(4) 2_655 ?
Cd4 O14 2.496(3) 2_655 ?
Cd4 O17 2.240(4) 1_655 ?
Cd4 O18 2.491(4) . ?
Cd4 O19 2.233(4) . ?
Cd4 C38 2.689(5) . ?
O1 C7 1.233(6) . ?
O2 C7 1.291(6) . ?
O3 C8 1.229(6) . ?
O4 Cd3 2.428(4) 1_666 ?
O4 Cd4 2.269(4) 2_766 ?
O4 C8 1.286(6) . ?
O5 C5 1.367(6) . ?
O5 C9 1.421(6) . ?
O6 C17 1.263(6) . ?
O7 C17 1.247(6) . ?
O8 Cd1 2.402(4) 1_455 ?
O8 C18 1.259(6) . ?
O9 Cd1 2.354(4) 1_455 ?
O9 C18 1.250(6) . ?
O10 C15 1.370(6) . ?
O10 C19 1.429(7) . ?
O11 C27 1.267(7) . ?
O12 C27 1.254(6) . ?
O13 Cd4 2.311(4) 2_655 ?
O13 C28 1.261(6) . ?
O14 Cd4 2.496(3) 2_655 ?
O14 C28 1.284(6) . ?
O15 C25 1.366(6) . ?
O15 C29 1.428(6) . ?
O16 C37 1.261(6) . ?
O17 Cd4 2.240(4) 1_455 ?
O17 C37 1.256(6) . ?
O18 C38 1.236(7) . ?
O19 C38 1.257(6) . ?
O20 C35 1.372(6) . ?
O20 C39 1.443(7) . ?
C1 C2 1.398(7) . ?
C1 C6 1.389(7) . ?
C1 C7 1.499(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(6) . ?
C3 C4 1.394(7) . ?
C3 C8 1.508(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 C6 1.390(7) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.505(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.380(7) . ?
C11 C16 1.396(7) . ?
C11 C17 1.514(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(7) . ?
C13 C14 1.390(7) . ?
C13 C18 1.509(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(7) . ?
C15 C16 1.387(7) . ?
C16 H16 0.9300 . ?
C18 Cd1 2.726(5) 1_455 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.488(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.389(7) . ?
C21 C26 1.387(7) . ?
C21 C27 1.517(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(7) . ?
C23 C24 1.394(7) . ?
C23 C28 1.491(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(7) . ?
C25 C26 1.398(7) . ?
C26 H26 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.512(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.391(7) . ?
C31 C36 1.391(7) . ?
C31 C37 1.501(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(7) . ?
C33 C34 1.387(7) . ?
C33 C38 1.506(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(7) . ?
C35 C36 1.391(7) . ?
C36 H36 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.487(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O21 H21A 0.8503 . ?
O21 H21B 0.8499 . ?
N1 H1 0.8600 . ?
N1 C41 1.371(9) . ?
N1 C53 1.351(9) . ?
C41 C42 1.390(10) . ?
C41 C46 1.422(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.355(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.407(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.343(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.411(11) . ?
C46 C47 1.358(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(11) . ?
C48 C49 1.399(12) . ?
C48 C53 1.418(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.338(15) . ?
C50 H50 0.9300 . ?
C50 C51 1.414(15) . ?
C51 H51 0.9300 . ?
C51 C52 1.368(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.410(11) . ?
N2 H2A 0.8600 . ?
N2 C54 1.389(9) . ?
N2 C55 1.375(9) . ?
C54 C55 1.419(8) 2_767 ?
C54 C59 1.414(10) 2_767 ?
C55 C54 1.419(8) 2_767 ?
C55 C56 1.400(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.350(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.415(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.353(11) . ?
C59 C54 1.414(10) 2_767 ?
C59 H59 0.9300 . ?
N3 H3 0.8600 . ?
N3 C60 1.374(8) . ?
N3 C61 1.375(8) . ?
C60 C61 1.405(8) 2_456 ?
C60 C65 1.423(8) 2_456 ?
C61 C60 1.405(8) 2_456 ?
C61 C62 1.403(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.355(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.400(12) . ?
C64 H64 0.9300 . ?
C64 C65 1.358(11) . ?
C65 C60 1.423(8) 2_456 ?
C65 H65 0.9300 . ?
