#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:00:31 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232461.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_7232461
loop_
_publ_author_name
'Larpent, Patrick'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: homochiral 1D and 2D cadmium based coordination
 networks
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2534
_journal_paper_doi               10.1039/C9CE00113A
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C78 H96 Cd2 N10 O18, 2(C4 H10 O)'
_chemical_formula_sum            'C86 H116 Cd2 N10 O20'
_chemical_formula_weight         1834.69
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-09 deposited with the CCDC.    2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.001(2)
_cell_angle_beta                 101.599(2)
_cell_angle_gamma                111.5660(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4212(4)
_cell_length_b                   14.1095(5)
_cell_length_c                   15.4139(8)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.37
_cell_volume                     2290.95(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            54139
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         20670
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0921P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                16212
_reflns_number_total             20670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00113a1.cif
_cod_data_source_block           e2602b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232459--7232464.cif.
;
_cod_original_cell_volume        2290.95(16)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7232461
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.22294(2) 0.96384(2) 0.417672(19) 0.02674(13) Uani 1 1 d .
Cd2 Cd 1.28240(2) 1.140027(19) -0.053999(18) 0.02577(13) Uani 1 1 d .
N1 N 0.2480(7) 0.8420(6) 0.4832(5) 0.0280(15) Uani 1 1 d .
C1 C 0.3162(9) 0.8734(7) 0.5742(7) 0.032(2) Uani 1 1 d .
H1 H 0.3662 0.9497 0.6076 0.038 Uiso 1 1 calc R
C2 C 0.3205(8) 0.8043(7) 0.6243(6) 0.0302(18) Uani 1 1 d .
H2 H 0.3648 0.8321 0.6903 0.036 Uiso 1 1 calc R
C3 C 0.2563(8) 0.6926(6) 0.5718(6) 0.0255(15) Uani 1 1 d .
C4 C 0.1884(9) 0.6575(8) 0.4800(7) 0.039(2) Uani 1 1 d .
H4 H 0.1410 0.5813 0.4442 0.047 Uiso 1 1 calc R
C5 C 0.1883(10) 0.7319(8) 0.4389(7) 0.041(2) Uani 1 1 d .
H5 H 0.1422 0.7041 0.3732 0.049 Uiso 1 1 calc R
C6 C 0.2528(8) 0.6140(6) 0.6258(5) 0.0245(16) Uani 1 1 d .
C7 C 0.2467(8) 0.6424(6) 0.7116(6) 0.0298(17) Uani 1 1 d .
H7 H 0.2399 0.7080 0.7372 0.036 Uiso 1 1 calc R
C8 C 0.2500(8) 0.5769(7) 0.7677(6) 0.0295(17) Uani 1 1 d .
C9 C 0.2579(8) 0.4782(7) 0.7299(6) 0.0336(19) Uani 1 1 d .
C10 C 0.2676(7) 0.4524(6) 0.6345(5) 0.0244(14) Uani 1 1 d .
H10 H 0.2770 0.3885 0.6074 0.029 Uiso 1 1 calc R
C11 C 0.2634(8) 0.5183(6) 0.5828(6) 0.0283(17) Uani 1 1 d .
O1 O 0.2444(7) 0.6011(5) 0.8580(4) 0.0412(15) Uani 1 1 d .
C12 C 0.2304(9) 0.6965(6) 0.8998(6) 0.0346(18) Uani 1 1 d .
H12A H 0.1514 0.6900 0.8626 0.041 Uiso 1 1 calc R
H12B H 0.2974 0.7617 0.8996 0.041 Uiso 1 1 calc R
C13 C 0.2336(9) 0.7085(7) 0.9982(6) 0.049(2) Uani 1 1 d .
H13 H 0.1714 0.6382 0.9967 0.059 Uiso 1 1 calc R
C14 C 0.1974(9) 0.7988(7) 1.0383(6) 0.051(2) Uani 1 1 d .
H14A H 0.2057 0.8097 1.1058 0.061 Uiso 1 1 calc R
H14B H 0.2556 0.8680 1.0364 0.061 Uiso 1 1 calc R
C15 C 0.0687(7) 0.7764(6) 0.9863(6) 0.0643(19) Uani 1 1 d .
H15A H 0.0617 0.7732 0.9210 0.096 Uiso 1 1 calc R
H15B H 0.0505 0.8351 1.0191 0.096 Uiso 1 1 calc R
H15C H 0.0103 0.7063 0.9850 0.096 Uiso 1 1 calc R
C16 C 0.3571(11) 0.7319(9) 1.0619(7) 0.096(4) Uani 1 1 d .
H16A H 0.3794 0.6737 1.0350 0.143 Uiso 1 1 calc R
H16B H 0.3531 0.7349 1.1253 0.143 Uiso 1 1 calc R
H16C H 0.4190 0.8023 1.0667 0.143 Uiso 1 1 calc R
O2 O 0.2736(6) 0.4959(5) 0.4942(4) 0.0336(13) Uani 1 1 d .
C17 C 0.2893(10) 0.3987(8) 0.4535(7) 0.047(2) Uani 1 1 d .
H17A H 0.2156 0.3323 0.4440 0.056 Uiso 1 1 calc R
H17B H 0.3610 0.4006 0.4973 0.056 Uiso 1 1 calc R
C18 C 0.3089(8) 0.3953(7) 0.3573(6) 0.0435(19) Uani 1 1 d .
H18 H 0.3798 0.4658 0.3685 0.052 Uiso 1 1 calc R
C19 C 0.2010(8) 0.3848(7) 0.2878(6) 0.0517(19) Uani 1 1 d .
H19A H 0.1757 0.4402 0.3182 0.062 Uiso 1 1 calc R
H19B H 0.1328 0.3117 0.2709 0.062 Uiso 1 1 calc R
C20 C 0.2215(8) 0.3993(7) 0.1948(5) 0.0647(19) Uani 1 1 d .
H20A H 0.2822 0.4743 0.2098 0.097 Uiso 1 1 calc R
H20B H 0.1439 0.3848 0.1502 0.097 Uiso 1 1 calc R
H20C H 0.2513 0.3477 0.1659 0.097 Uiso 1 1 calc R
C21 C 0.3425(12) 0.3032(10) 0.3217(8) 0.075(4) Uani 1 1 d .
H21A H 0.2745 0.2333 0.3110 0.113 Uiso 1 1 calc R
H21B H 0.4161 0.3145 0.3692 0.113 Uiso 1 1 calc R
H21C H 0.3586 0.3021 0.2619 0.113 Uiso 1 1 calc R
C22 C 0.2596(7) 0.4055(7) 0.7786(6) 0.0265(16) Uani 1 1 d .
C23 C 0.3309(8) 0.4439(6) 0.8768(6) 0.040(2) Uani 1 1 d .
H23 H 0.3802 0.5200 0.9115 0.048 Uiso 1 1 calc R
C24 C 0.3275(9) 0.3686(7) 0.9215(6) 0.0320(18) Uani 1 1 d .
H24 H 0.3753 0.3936 0.9864 0.038 Uiso 1 1 calc R
N2 N 0.2574(7) 0.2618(6) 0.8730(5) 0.0268(16) Uani 1 1 d .
C25 C 0.1922(8) 0.2235(7) 0.7835(6) 0.0308(19) Uani 1 1 d .
H25 H 0.1461 0.1467 0.7503 0.037 Uiso 1 1 calc R
C26 C 0.1900(9) 0.2942(7) 0.7368(6) 0.038(2) Uani 1 1 d .
H26 H 0.1379 0.2645 0.6726 0.045 Uiso 1 1 calc R
N3 N 0.3789(7) 0.9874(6) 0.3523(6) 0.0305(17) Uani 1 1 d .
C27 C 0.4699(9) 0.9616(8) 0.3817(7) 0.037(2) Uani 1 1 d .
H27 H 0.4707 0.9345 0.4320 0.044 Uiso 1 1 calc R
C28 C 0.5613(8) 0.9723(7) 0.3432(6) 0.032(2) Uani 1 1 d .
H28 H 0.6230 0.9518 0.3659 0.038 Uiso 1 1 calc R
C29 C 0.5636(8) 1.0126(7) 0.2716(6) 0.0282(19) Uani 1 1 d .
C30 C 0.4680(9) 1.0363(8) 0.2401(7) 0.038(2) Uani 1 1 d .
H30 H 0.4636 1.0606 0.1881 0.046 Uiso 1 1 calc R
C31 C 0.3809(8) 1.0256(7) 0.2813(6) 0.034(2) Uani 1 1 d .
H31 H 0.3186 1.0458 0.2594 0.041 Uiso 1 1 calc R
C32 C 0.6603(7) 1.0292(7) 0.2243(6) 0.0278(19) Uani 1 1 d .
C33 C 0.7192(8) 0.9618(7) 0.2127(6) 0.0278(19) Uani 1 1 d .
C34 C 0.8118(7) 0.9844(7) 0.1713(6) 0.0267(18) Uani 1 1 d .
H34 H 0.8541 0.9403 0.1664 0.032 Uiso 1 1 calc R
C35 C 0.8441(7) 1.0705(6) 0.1368(6) 0.029(2) Uani 1 1 d .
C36 C 0.7836(8) 1.1387(7) 0.1505(7) 0.030(2) Uani 1 1 d .
C37 C 0.6969(9) 1.1177(7) 0.1945(7) 0.033(2) Uani 1 1 d .
H37 H 0.6599 1.1658 0.2054 0.040 Uiso 1 1 calc R
O3 O 0.6846(6) 0.8776(5) 0.2436(5) 0.0450(19) Uani 1 1 d .
C38 C 0.7524(9) 0.8143(7) 0.2419(7) 0.032(2) Uani 1 1 d .
H38A H 0.8405 0.8630 0.2773 0.038 Uiso 1 1 calc R
H38B H 0.7438 0.7760 0.1754 0.038 Uiso 1 1 calc R
C39 C 0.7028(10) 0.7300(8) 0.2881(8) 0.047(2) Uani 1 1 d .
H39 H 0.7060 0.7716 0.3526 0.056 Uiso 1 1 calc R
C40 C 0.7887(10) 0.6809(8) 0.3025(7) 0.0446(19) Uani 1 1 d .
H40A H 0.8721 0.7409 0.3388 0.054 Uiso 1 1 calc R
H40B H 0.7900 0.6424 0.2394 0.054 Uiso 1 1 calc R
C41 C 0.7609(10) 0.6025(7) 0.3529(7) 0.083(3) Uani 1 1 d .
H41A H 0.7561 0.6384 0.4147 0.125 Uiso 1 1 calc R
H41B H 0.8259 0.5790 0.3628 0.125 Uiso 1 1 calc R
H41C H 0.6823 0.5386 0.3146 0.125 Uiso 1 1 calc R
C42 C 0.5728(10) 0.6517(10) 0.2343(11) 0.047(2) Uani 1 1 d .
H42A H 0.5641 0.6164 0.1678 0.054 Uiso 1 1 calc R
H42B H 0.5220 0.6908 0.2370 0.054 Uiso 1 1 calc R
H42C H 0.5462 0.5958 0.2624 0.054 Uiso 1 1 calc R
O4 O 0.8265(6) 1.2279(5) 0.1237(5) 0.0395(16) Uani 1 1 d .
C43 C 0.7610(10) 1.2926(8) 0.1271(8) 0.043(2) Uani 1 1 d .
H43A H 0.7629 1.3243 0.1930 0.052 Uiso 1 1 calc R
H43B H 0.6744 1.2469 0.0858 0.052 Uiso 1 1 calc R
C44 C 0.8217(11) 1.3812(9) 0.0932(8) 0.055(3) Uani 1 1 d .
H44 H 0.8376 1.3486 0.0342 0.066 Uiso 1 1 calc R
C45 C 0.9437(12) 1.4696(8) 0.1677(9) 0.066(3) Uani 1 1 d .
H45A H 0.9263 1.5137 0.2195 0.080 Uiso 1 1 calc R
H45B H 0.9885 1.4335 0.1956 0.080 Uiso 1 1 calc R
C46 C 1.0285(10) 1.5483(7) 0.1293(8) 0.094(3) Uani 1 1 d .
H46A H 1.0318 1.5055 0.0696 0.141 Uiso 1 1 calc R
H46B H 1.1111 1.5897 0.1762 0.141 Uiso 1 1 calc R
H46C H 0.9958 1.5991 0.1180 0.141 Uiso 1 1 calc R
C47 C 0.7332(15) 1.4328(11) 0.0685(11) 0.091(5) Uani 1 1 d .
H47A H 0.6650 1.4068 0.0927 0.137 Uiso 1 1 calc R
H47B H 0.7012 1.4113 -0.0007 0.137 Uiso 1 1 calc R
H47C H 0.7781 1.5128 0.0981 0.137 Uiso 1 1 calc R
C48 C 0.9410(8) 1.0889(6) 0.0936(6) 0.0249(18) Uani 1 1 d .
C49 C 0.9403(8) 1.1257(7) 0.0167(6) 0.034(2) Uani 1 1 d .
H49 H 0.8758 1.1422 -0.0082 0.040 Uiso 1 1 calc R
C50 C 1.0335(8) 1.1379(7) -0.0230(6) 0.0300(19) Uani 1 1 d .
H50 H 1.0306 1.1633 -0.0744 0.036 Uiso 1 1 calc R
N4 N 1.1271(7) 1.1156(6) 0.0072(5) 0.0249(16) Uani 1 1 d .
C51 C 1.1272(7) 1.0796(7) 0.0798(6) 0.0234(17) Uani 1 1 d .
H51 H 1.1932 1.0641 0.1030 0.028 Uiso 1 1 calc R
C52 C 1.0378(7) 1.0635(6) 0.1237(6) 0.0234(17) Uani 1 1 d .
H52 H 1.0423 1.0355 0.1735 0.028 Uiso 1 1 calc R
N5 N 1.4395(7) 1.1351(6) -0.1114(6) 0.0324(18) Uani 1 1 d .
C53 C 1.4593(10) 1.1627(9) -0.1878(8) 0.047(3) Uani 1 1 d .
H53 H 1.4162 1.2006 -0.2084 0.056 Uiso 1 1 calc R
C54 C 1.5295(9) 1.1440(8) -0.2364(7) 0.037(2) Uani 1 1 d .
H54 H 1.5317 1.1628 -0.2911 0.044 Uiso 1 1 calc R
C55 C 1.6027(7) 1.0940(6) -0.2034(6) 0.0250(17) Uani 1 1 d .
C56 C 1.5861(10) 1.0662(8) -0.1274(7) 0.045(2) Uani 1 1 d .
H56 H 1.6301 1.0307 -0.1036 0.054 Uiso 1 1 calc R
C57 C 1.5078(8) 1.0882(8) -0.0847(6) 0.0361(18) Uani 1 1 d .
H57 H 1.5018 1.0681 -0.0309 0.043 Uiso 1 1 calc R
C58 C 1.6844(8) 1.0702(7) -0.2547(6) 0.0269(17) Uani 1 1 d .
C59 C 1.7102(9) 1.1240(7) -0.3242(7) 0.037(2) Uani 1 1 d .
H59 H 1.6747 1.1716 -0.3327 0.044 Uiso 1 1 calc R
C60 C 1.7801(10) 1.1082(8) -0.3743(7) 0.035(2) Uani 1 1 d .
C61 C 1.8308(8) 1.0325(6) -0.3676(6) 0.0233(16) Uani 1 1 d .
C62 C 1.8032(9) 0.9807(8) -0.3091(8) 0.040(2) Uani 1 1 d .
H62 H 1.8328 0.9280 -0.3062 0.048 Uiso 1 1 calc R
C63 C 1.7319(9) 0.9984(8) -0.2494(7) 0.034(2) Uani 1 1 d .
O5 O 1.8067(8) 1.1628(6) -0.4350(6) 0.062(2) Uani 1 1 d .
C64 C 1.7439(12) 1.2274(9) -0.4537(7) 0.053(3) Uani 1 1 d .
H64A H 1.7671 1.2897 -0.3945 0.064 Uiso 1 1 calc R
H64B H 1.6542 1.1819 -0.4748 0.064 Uiso 1 1 calc R
C65 C 1.7761(9) 1.2683(8) -0.5267(7) 0.051(2) Uani 1 1 d D
H65 H 1.7526 1.2029 -0.5844 0.061 Uiso 1 1 calc R
C66 C 1.9132(11) 1.3400(9) -0.5013(8) 0.068(3) Uani 1 1 d D
H66A H 1.9601 1.3059 -0.4725 0.081 Uiso 1 1 calc R
H66B H 1.9366 1.4125 -0.4535 0.081 Uiso 1 1 calc R
C67 C 1.9466(7) 1.3551(6) -0.5879(5) 0.068(3) Uani 1 1 d D
H67A H 1.9128 1.2834 -0.6389 0.081 Uiso 1 1 calc R
H67B H 2.0360 1.3907 -0.5711 0.081 Uiso 1 1 calc R
H67C H 1.9126 1.4008 -0.6095 0.081 Uiso 1 1 calc R
C68 C 1.6957(8) 1.3252(8) -0.5539(7) 0.068(2) Uani 1 1 d D
H68A H 1.6091 1.2718 -0.5795 0.102 Uiso 1 1 calc R
H68B H 1.7183 1.3547 -0.6020 0.102 Uiso 1 1 calc R
H68C H 1.7090 1.3850 -0.4972 0.102 Uiso 1 1 calc R
O6 O 1.7039(6) 0.9443(6) -0.1898(5) 0.0511(17) Uani 1 1 d .
C69 C 1.7494(9) 0.8648(8) -0.1864(8) 0.043(2) Uani 1 1 d .
H69A H 1.8401 0.9000 -0.1620 0.051 Uiso 1 1 calc R
H69B H 1.7206 0.8078 -0.2502 0.051 Uiso 1 1 calc R
C70 C 1.6957(9) 0.8154(8) -0.1175(7) 0.047(2) Uani 1 1 d D
H70 H 1.7143 0.8752 -0.0569 0.056 Uiso 1 1 calc R
C73 C 1.5617(11) 0.7485(10) -0.1624(9) 0.092(4) Uani 1 1 d D
H73A H 1.5445 0.6873 -0.2194 0.138 Uiso 1 1 calc R
H73B H 1.5241 0.7938 -0.1801 0.138 Uiso 1 1 calc R
H73C H 1.5275 0.7200 -0.1174 0.138 Uiso 1 1 calc R
C71 C 1.7513(8) 0.7408(8) -0.0972(8) 0.073(3) Uani 1 1 d D
H71A H 1.8408 0.7856 -0.0651 0.088 Uiso 1 1 calc R
H71B H 1.7390 0.6872 -0.1587 0.088 Uiso 1 1 calc R
C74 C 1.9097(7) 1.0112(7) -0.4238(6) 0.0265(17) Uani 1 1 d .
C75 C 1.9287(10) 1.0482(9) -0.5001(7) 0.053(3) Uani 1 1 d .
H75 H 1.8843 1.0843 -0.5225 0.064 Uiso 1 1 calc R
C76 C 2.0139(11) 1.0303(9) -0.5415(8) 0.060(3) Uani 1 1 d .
H76 H 2.0333 1.0619 -0.5871 0.072 Uiso 1 1 calc R
N6 N 2.0689(7) 0.9699(6) -0.5186(5) 0.0270(17) Uani 1 1 d .
C77 C 2.0483(9) 0.9299(8) -0.4531(7) 0.050(3) Uani 1 1 d .
H77 H 2.0893 0.8895 -0.4348 0.060 Uiso 1 1 calc R
C78 C 1.9631(10) 0.9479(8) -0.4094(7) 0.050(3) Uani 1 1 d .
H78 H 1.9430 0.9118 -0.3666 0.060 Uiso 1 1 calc R
O7 O 0.2773(8) 1.1588(6) 0.4641(6) 0.053(2) Uani 1 1 d .
O8 O 0.3710(9) 1.1072(6) 0.5659(5) 0.068(3) Uani 1 1 d .
O9 O 0.4014(11) 1.2736(7) 0.6080(7) 0.117(4) Uani 1 1 d .
N7 N 0.3581(9) 1.1846(7) 0.5472(7) 0.060(2) Uani 1 1 d .
O10 O 0.0936(6) 0.9539(5) 0.2745(5) 0.0384(15) Uani 1 1 d .
O11 O 0.0877(7) 0.7997(6) 0.2792(5) 0.0483(19) Uani 1 1 d .
O12 O -0.0345(7) 0.8057(6) 0.1580(4) 0.0502(19) Uani 1 1 d .
N8 N 0.0441(7) 0.8513(7) 0.2339(6) 0.0367(19) Uani 1 1 d .
O13 O 1.2309(8) 0.9444(6) -0.1038(6) 0.059(2) Uani 1 1 d .
O14 O 1.1458(8) 0.9971(6) -0.1992(5) 0.0517(19) Uani 1 1 d .
O15 O 1.1315(9) 0.8325(7) -0.2477(7) 0.085(3) Uani 1 1 d .
N9 N 1.1720(7) 0.9241(6) -0.1850(6) 0.0412(17) Uani 1 1 d .
O16 O 1.4262(7) 1.3087(6) 0.0893(5) 0.0472(18) Uani 1 1 d .
O17 O 1.4107(7) 1.1513(6) 0.0867(5) 0.0427(17) Uani 1 1 d .
O18 O 1.5464(7) 1.2988(7) 0.2065(5) 0.056(2) Uani 1 1 d .
N10 N 1.4614(7) 1.2542(7) 0.1297(5) 0.0348(18) Uani 1 1 d .
C79 C 0.5482(14) 0.7612(16) 0.5043(12) 0.114(6) Uani 1 1 d .
H79A H 0.5812 0.8276 0.5611 0.171 Uiso 1 1 calc R
H79B H 0.4603 0.7370 0.4749 0.171 Uiso 1 1 calc R
H79C H 0.5906 0.7769 0.4589 0.171 Uiso 1 1 calc R
C80 C 0.5673(15) 0.6728(15) 0.5320(13) 0.136(9) Uani 1 1 d .
H80A H 0.5215 0.6537 0.5755 0.163 Uiso 1 1 calc R
H80B H 0.5375 0.6062 0.4748 0.163 Uiso 1 1 calc R
O19 O 0.6894(8) 0.7111(7) 0.5761(6) 0.073(2) Uani 1 1 d .
C81 C 0.7166(16) 0.6259(11) 0.5931(12) 0.120(7) Uani 1 1 d .
H81A H 0.6890 0.5652 0.5317 0.144 Uiso 1 1 calc R
H81B H 0.6704 0.5969 0.6333 0.144 Uiso 1 1 calc R
C82 C 0.8461(15) 0.6638(13) 0.6397(11) 0.112(5) Uani 1 1 d .
H82A H 0.8870 0.7440 0.6656 0.168 Uiso 1 1 calc R
H82B H 0.8818 0.6367 0.5935 0.168 Uiso 1 1 calc R
H82C H 0.8572 0.6364 0.6914 0.168 Uiso 1 1 calc R
C83 C 0.6587(18) 0.4256(11) 0.7684(13) 0.152(8) Uani 1 1 d .
H83A H 0.6191 0.3569 0.7131 0.228 Uiso 1 1 calc R
H83B H 0.6329 0.4788 0.7532 0.228 Uiso 1 1 calc R
H83C H 0.6348 0.4119 0.8225 0.228 Uiso 1 1 calc R
C84 C 0.7979(18) 0.4709(15) 0.7940(15) 0.158(8) Uani 1 1 d .
H84A H 0.8243 0.4876 0.7410 0.190 Uiso 1 1 calc R
H84B H 0.8399 0.5384 0.8517 0.190 Uiso 1 1 calc R
O20 O 0.8228(10) 0.3898(7) 0.8097(8) 0.100(3) Uani 1 1 d .
C85 C 0.9487(14) 0.4196(12) 0.8385(10) 0.100(4) Uani 1 1 d .
H85A H 0.9917 0.4910 0.8922 0.120 Uiso 1 1 calc R
H85B H 0.9793 0.4290 0.7853 0.120 Uiso 1 1 calc R
C86 C 0.9798(13) 0.3373(12) 0.8687(11) 0.091(4) Uani 1 1 d .
H86A H 0.9384 0.3185 0.9140 0.137 Uiso 1 1 calc R
H86B H 1.0687 0.3685 0.8991 0.137 Uiso 1 1 calc R
H86C H 0.9525 0.2712 0.8128 0.137 Uiso 1 1 calc R
C72 C 1.7010(8) 0.6776(7) -0.0360(6) 0.073(3) Uani 1 1 d D
H72A H 1.6756 0.7208 0.0089 0.088 Uiso 1 1 calc R
H72B H 1.7648 0.6636 -0.0007 0.088 Uiso 1 1 calc R
H72C H 1.6302 0.6077 -0.0771 0.088 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'
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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N3 97.2(3) . .
N1 Cd1 N6 92.4(2) . 1_356
N3 Cd1 N6 169.7(3) . 1_356
N1 Cd1 O10 136.5(3) . .
N3 Cd1 O10 89.5(2) . .
N6 Cd1 O10 85.9(2) 1_356 .
N1 Cd1 O11 83.4(3) . .
N3 Cd1 O11 89.5(3) . .
N6 Cd1 O11 95.2(3) 1_356 .
O10 Cd1 O11 53.5(2) . .
N1 Cd1 O8 86.9(3) . .
N3 Cd1 O8 89.2(3) . .
N6 Cd1 O8 87.8(3) 1_356 .
O10 Cd1 O8 136.4(2) . .
O11 Cd1 O8 170.0(2) . .
N1 Cd1 O7 139.8(3) . .
N3 Cd1 O7 90.3(2) . .
N6 Cd1 O7 80.0(2) 1_356 .
O10 Cd1 O7 82.7(3) . .
O11 Cd1 O7 136.3(3) . .
O8 Cd1 O7 53.7(3) . .
N4 Cd2 N5 169.0(2) . .
N4 Cd2 O17 90.8(2) . .
N5 Cd2 O17 83.5(3) . .
N4 Cd2 O14 90.5(3) . .
N5 Cd2 O14 87.0(3) . .
O17 Cd2 O14 135.0(3) . .
N4 Cd2 N2 98.3(2) . 1_664
N5 Cd2 N2 92.2(2) . 1_664
O17 Cd2 N2 137.3(3) . 1_664
O14 Cd2 N2 86.8(3) . 1_664
N4 Cd2 O13 91.5(3) . .
N5 Cd2 O13 78.5(3) . .
O17 Cd2 O13 83.7(3) . .
O14 Cd2 O13 51.3(2) . .
N2 Cd2 O13 137.1(3) 1_664 .
N4 Cd2 O16 91.3(3) . .
N5 Cd2 O16 92.6(3) . .
O17 Cd2 O16 52.3(2) . .
O14 Cd2 O16 172.5(2) . .
N2 Cd2 O16 85.7(2) 1_664 .
O13 Cd2 O16 135.9(2) . .
C5 N1 C1 112.8(7) . .
C5 N1 Cd1 124.5(6) . .
C1 N1 Cd1 122.4(6) . .
N1 C1 C2 126.1(8) . .
N1 C1 H1 116.9 . .
C2 C1 H1 117.0 . .
C1 C2 C3 116.1(8) . .
C1 C2 H2 121.8 . .
C3 C2 H2 122.1 . .
C4 C3 C2 119.6(7) . .
C4 C3 C6 122.4(7) . .
C2 C3 C6 117.5(7) . .
C3 C4 C5 119.4(9) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.4 . .
N1 C5 C4 125.8(9) . .
N1 C5 H5 117.4 . .
C4 C5 H5 116.8 . .
C7 C6 C11 122.9(7) . .
C7 C6 C3 118.3(7) . .
C11 C6 C3 118.7(7) . .
C6 C7 C8 121.4(7) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.6 . .
O1 C8 C9 115.2(7) . .
O1 C8 C7 124.9(7) . .
C9 C8 C7 119.9(7) . .
C8 C9 C22 124.8(8) . .
C8 C9 C10 116.1(8) . .
C22 C9 C10 119.0(7) . .
C11 C10 C9 121.7(7) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.2 . .
O2 C11 C10 122.4(7) . .
O2 C11 C6 119.6(7) . .
C10 C11 C6 117.9(7) . .
C8 O1 C12 118.9(6) . .
O1 C12 C13 109.0(6) . .
O1 C12 H12A 110.0 . .
C13 C12 H12A 109.7 . .
O1 C12 H12B 109.8 . .
C13 C12 H12B 110.0 . .
H12A C12 H12B 108.3 . .
C12 C13 C16 112.7(9) . .
C12 C13 C14 109.5(7) . .
C16 C13 C14 110.4(7) . .
C12 C13 H13 108.1 . .
C16 C13 H13 107.8 . .
C14 C13 H13 108.3 . .
C15 C14 C13 114.5(7) . .
C15 C14 H14A 108.3 . .
C13 C14 H14A 108.4 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.6 . .
C14 C15 H15A 109.2 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.7 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.4 . .
C13 C16 H16B 109.7 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.3 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C11 O2 C17 118.1(6) . .
O2 C17 C18 108.8(8) . .
O2 C17 H17A 110.0 . .
C18 C17 H17A 110.0 . .
O2 C17 H17B 109.7 . .
C18 C17 H17B 110.0 . .
H17A C17 H17B 108.3 . .
C19 C18 C21 112.1(8) . .
C19 C18 C17 111.8(7) . .
C21 C18 C17 108.7(8) . .
C19 C18 H18 108.0 . .
C21 C18 H18 108.1 . .
C17 C18 H18 108.1 . .
C18 C19 C20 114.5(6) . .
C18 C19 H19A 108.7 . .
C20 C19 H19A 108.8 . .
C18 C19 H19B 108.6 . .
C20 C19 H19B 108.5 . .
H19A C19 H19B 107.6 . .
C19 C20 H20A 109.3 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.6 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.4 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C26 C22 C9 123.0(8) . .
C26 C22 C23 114.8(7) . .
C9 C22 C23 122.2(8) . .
C24 C23 C22 119.7(7) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.3 . .
N2 C24 C23 120.0(8) . .
N2 C24 H24 119.7 . .
C23 C24 H24 120.2 . .
C25 N2 C24 122.2(7) . .
C25 N2 Cd2 119.5(6) . 1_446
C24 N2 Cd2 117.4(6) . 1_446
N2 C25 C26 120.0(8) . .
N2 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C22 C26 C25 123.1(8) . .
C22 C26 H26 118.4 . .
C25 C26 H26 118.5 . .
C31 N3 C27 116.6(7) . .
C31 N3 Cd1 121.2(6) . .
C27 N3 Cd1 122.2(6) . .
N3 C27 C28 123.5(8) . .
N3 C27 H27 118.2 . .
C28 C27 H27 118.3 . .
C27 C28 C29 119.6(7) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C29 C30 116.5(7) . .
C28 C29 C32 124.4(7) . .
C30 C29 C32 119.0(7) . .
C31 C30 C29 121.5(8) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.4 . .
N3 C31 C30 122.3(8) . .
N3 C31 H31 118.7 . .
C30 C31 H31 119.0 . .
C37 C32 C33 118.4(7) . .
C37 C32 C29 119.2(7) . .
C33 C32 C29 122.4(7) . .
O3 C33 C32 117.8(7) . .
O3 C33 C34 122.8(8) . .
C32 C33 C34 119.4(7) . .
C35 C34 C33 122.1(8) . .
C35 C34 H34 119.0 . .
C33 C34 H34 118.9 . .
C34 C35 C36 117.3(8) . .
C34 C35 C48 119.2(7) . .
C36 C35 C48 123.5(7) . .
C37 C36 O4 125.1(7) . .
C37 C36 C35 119.5(8) . .
O4 C36 C35 115.1(7) . .
C36 C37 C32 123.2(7) . .
C36 C37 H37 118.4 . .
C32 C37 H37 118.3 . .
C33 O3 C38 118.8(7) . .
O3 C38 C39 109.1(7) . .
O3 C38 H38A 109.6 . .
C39 C38 H38A 109.9 . .
O3 C38 H38B 110.1 . .
C39 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
C40 C39 C42 115.8(9) . .
C40 C39 C38 107.9(7) . .
C42 C39 C38 111.6(9) . .
C40 C39 H39 107.5 . .
C42 C39 H39 106.5 . .
C38 C39 H39 107.2 . .
C39 C40 C41 116.0(8) . .
C39 C40 H40A 108.3 . .
C41 C40 H40A 108.1 . .
C39 C40 H40B 108.5 . .
C41 C40 H40B 108.4 . .
H40A C40 H40B 107.3 . .
C40 C41 H41A 109.7 . .
C40 C41 H41B 109.3 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.4 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 108.8 . .
C39 C42 H42B 109.6 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 110.0 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C36 O4 C43 117.2(7) . .
O4 C43 C44 107.4(8) . .
O4 C43 H43A 110.1 . .
C44 C43 H43A 110.2 . .
O4 C43 H43B 110.4 . .
C44 C43 H43B 110.3 . .
H43A C43 H43B 108.5 . .
C43 C44 C45 111.8(10) . .
C43 C44 C47 108.8(10) . .
C45 C44 C47 110.0(9) . .
C43 C44 H44 108.9 . .
C45 C44 H44 109.0 . .
C47 C44 H44 108.4 . .
C46 C45 C44 114.8(10) . .
C46 C45 H45A 108.8 . .
C44 C45 H45A 108.8 . .
C46 C45 H45B 108.1 . .
C44 C45 H45B 108.5 . .
H45A C45 H45B 107.6 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 110.0 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.0 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 108.8 . .
C44 C47 H47B 109.9 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.7 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C52 C48 C49 115.8(7) . .
C52 C48 C35 120.6(7) . .
C49 C48 C35 123.5(8) . .
C50 C49 C48 120.4(8) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
N4 C50 C49 123.6(8) . .
N4 C50 H50 118.2 . .
C49 C50 H50 118.2 . .
C50 N4 C51 116.0(7) . .
C50 N4 Cd2 123.8(5) . .
C51 N4 Cd2 120.1(5) . .
N4 C51 C52 124.9(8) . .
N4 C51 H51 117.7 . .
C52 C51 H51 117.4 . .
C51 C52 C48 119.2(7) . .
C51 C52 H52 120.4 . .
C48 C52 H52 120.4 . .
C57 N5 C53 111.4(7) . .
C57 N5 Cd2 123.4(6) . .
C53 N5 Cd2 124.3(6) . .
C54 C53 N5 128.9(9) . .
C54 C53 H53 115.6 . .
N5 C53 H53 115.5 . .
C53 C54 C55 117.2(8) . .
C53 C54 H54 121.4 . .
C55 C54 H54 121.3 . .
C56 C55 C54 115.3(8) . .
C56 C55 C58 124.2(7) . .
C54 C55 C58 120.4(7) . .
C57 C56 C55 121.5(9) . .
C57 C56 H56 119.3 . .
C55 C56 H56 119.3 . .
N5 C57 C56 125.6(8) . .
N5 C57 H57 117.3 . .
C56 C57 H57 117.1 . .
C63 C58 C59 116.1(7) . .
C63 C58 C55 126.6(7) . .
C59 C58 C55 117.1(7) . .
C60 C59 C58 122.5(8) . .
C60 C59 H59 118.8 . .
C58 C59 H59 118.7 . .
C59 C60 O5 121.2(8) . .
C59 C60 C61 120.9(8) . .
O5 C60 C61 117.9(7) . .
C62 C61 C60 116.6(7) . .
C62 C61 C74 120.6(7) . .
C60 C61 C74 122.7(7) . .
C61 C62 C63 124.9(8) . .
C61 C62 H62 117.6 . .
C63 C62 H62 117.5 . .
C58 C63 O6 116.8(7) . .
C58 C63 C62 118.9(8) . .
O6 C63 C62 124.2(8) . .
C60 O5 C64 119.3(7) . .
O5 C64 C65 110.2(8) . .
O5 C64 H64A 109.6 . .
C65 C64 H64A 109.7 . .
O5 C64 H64B 109.6 . .
C65 C64 H64B 109.5 . .
H64A C64 H64B 108.1 . .
C64 C65 C66 114.0(9) . .
C64 C65 C68 108.9(8) . .
C66 C65 C68 113.2(9) . .
C64 C65 H65 106.7 . .
C66 C65 H65 106.7 . .
C68 C65 H65 106.8 . .
C65 C66 C67 111.9(8) . .
C65 C66 H66A 108.6 . .
C67 C66 H66A 108.9 . .
C65 C66 H66B 109.6 . .
C67 C66 H66B 109.8 . .
H66A C66 H66B 108.0 . .
C66 C67 H67A 109.7 . .
C66 C67 H67B 109.7 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 108.9 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 109.4 . .
C65 C68 H68B 109.4 . .
H68A C68 H68B 109.5 . .
C65 C68 H68C 109.7 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C63 O6 C69 117.5(7) . .
O6 C69 C70 104.0(6) . .
O6 C69 H69A 111.0 . .
C70 C69 H69A 111.3 . .
O6 C69 H69B 110.9 . .
C70 C69 H69B 110.6 . .
H69A C69 H69B 108.9 . .
C73 C70 C71 107.9(9) . .
C73 C70 C69 109.8(9) . .
C71 C70 C69 109.1(7) . .
C73 C70 H70 110.6 . .
C71 C70 H70 109.7 . .
C69 C70 H70 109.8 . .
C70 C73 H73A 110.0 . .
C70 C73 H73B 110.3 . .
H73A C73 H73B 109.5 . .
C70 C73 H73C 108.2 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C70 C71 C72 116.2(8) . .
C70 C71 H71A 108.5 . .
C72 C71 H71A 108.4 . .
C70 C71 H71B 107.9 . .
C72 C71 H71B 108.1 . .
H71A C71 H71B 107.3 . .
C78 C74 C75 114.0(7) . .
C78 C74 C61 120.6(7) . .
C75 C74 C61 125.2(7) . .
C76 C75 C74 119.0(8) . .
C76 C75 H75 120.6 . .
C74 C75 H75 120.4 . .
N6 C76 C75 122.1(8) . .
N6 C76 H76 118.9 . .
C75 C76 H76 119.0 . .
C77 N6 C76 120.1(8) . .
C77 N6 Cd1 121.8(6) . 1_754
C76 N6 Cd1 117.4(6) . 1_754
N6 C77 C78 118.8(8) . .
N6 C77 H77 120.7 . .
C78 C77 H77 120.5 . .
C74 C78 C77 125.1(8) . .
C74 C78 H78 117.5 . .
C77 C78 H78 117.4 . .
N7 O7 Cd1 93.4(5) . .
N7 O8 Cd1 96.1(6) . .
O9 N7 O8 120.5(10) . .
O9 N7 O7 121.5(8) . .
O8 N7 O7 116.8(8) . .
N8 O10 Cd1 96.9(5) . .
N8 O11 Cd1 94.0(5) . .
O12 N8 O10 121.6(8) . .
O12 N8 O11 123.0(9) . .
O10 N8 O11 115.4(8) . .
N9 O13 Cd2 93.6(5) . .
N9 O14 Cd2 97.3(6) . .
O13 N9 O14 116.0(8) . .
O13 N9 O15 121.6(9) . .
O14 N9 O15 122.1(9) . .
N10 O16 Cd2 91.6(5) . .
N10 O17 Cd2 98.9(5) . .
O18 N10 O17 121.1(8) . .
O18 N10 O16 121.7(8) . .
O17 N10 O16 117.1(7) . .
C80 C79 H79A 109.7 . .
C80 C79 H79B 109.6 . .
H79A C79 H79B 109.5 . .
C80 C79 H79C 109.2 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O19 C80 C79 107.7(14) . .
O19 C80 H80A 110.2 . .
C79 C80 H80A 109.9 . .
O19 C80 H80B 110.1 . .
C79 C80 H80B 110.4 . .
H80A C80 H80B 108.5 . .
C80 O19 C81 110.8(13) . .
O19 C81 C82 112.3(11) . .
O19 C81 H81A 109.6 . .
C82 C81 H81A 109.7 . .
O19 C81 H81B 108.7 . .
C82 C81 H81B 108.6 . .
H81A C81 H81B 107.9 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.0 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 110.0 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.4 . .
C84 C83 H83A 109.2 . .
C84 C83 H83B 110.0 . .
H83A C83 H83B 109.5 . .
C84 C83 H83C 109.2 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O20 C84 C83 104.5(15) . .
O20 C84 H84A 110.5 . .
C83 C84 H84A 110.7 . .
O20 C84 H84B 111.2 . .
C83 C84 H84B 110.7 . .
H84A C84 H84B 109.0 . .
C84 O20 C85 112.3(12) . .
O20 C85 C86 113.3(11) . .
O20 C85 H85A 109.0 . .
C86 C85 H85A 108.8 . .
O20 C85 H85B 108.8 . .
C86 C85 H85B 109.0 . .
H85A C85 H85B 107.8 . .
C85 C86 H86A 109.6 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.3 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C71 C72 H72A 109.6 . .
C71 C72 H72B 109.4 . .
H72A C72 H72B 109.4 . .
C71 C72 H72C 109.7 . .
H72A C72 H72C 109.4 . .
H72B C72 H72C 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.289(7) .
Cd1 N3 2.316(7) .
Cd1 N6 2.338(7) 1_356
Cd1 O10 2.391(6) .
Cd1 O11 2.425(8) .
Cd1 O8 2.425(8) .
Cd1 O7 2.441(7) .
Cd2 N4 2.267(7) .
Cd2 N5 2.315(7) .
Cd2 O17 2.347(7) .
Cd2 O14 2.362(8) .
Cd2 N2 2.360(7) 1_664
Cd2 O13 2.454(7) .
Cd2 O16 2.510(7) .
N1 C5 1.352(12) .
N1 C1 1.344(11) .
C1 C2 1.402(10) .
C1 H1 0.9500 .
C2 C3 1.389(12) .
C2 H2 0.9500 .
C3 C4 1.344(12) .
C3 C6 1.544(10) .
C4 C5 1.361(12) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.305(11) .
C6 C11 1.408(10) .
C7 C8 1.425(10) .
C7 H7 0.9500 .
C8 O1 1.368(10) .
C8 C9 1.411(11) .
C9 C22 1.423(12) .
C9 C10 1.461(11) .
C10 C11 1.381(10) .
C10 H10 0.9500 .
C11 O2 1.363(10) .
O1 C12 1.423(9) .
C12 C13 1.472(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C16 1.510(13) .
C13 C14 1.528(11) .
C13 H13 1.0000 .
C14 C15 1.509(12) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9801 .
C16 H16B 0.9801 .
C16 H16C 0.9801 .
O2 C17 1.453(10) .
C17 C18 1.542(13) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.470(12) .
C18 C21 1.512(12) .
C18 H18 1.0000 .
C19 C20 1.555(11) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C26 1.372(12) .
C22 C23 1.433(12) .
C23 C24 1.401(13) .
C23 H23 0.9500 .
C24 N2 1.333(11) .
C24 H24 0.9500 .
N2 C25 1.301(11) .
N2 Cd2 2.360(7) 1_446
C25 C26 1.378(12) .
C25 H25 0.9500 .
C26 H26 0.9500 .
N3 C31 1.340(11) .
N3 C27 1.339(11) .
C27 C28 1.361(11) .
C27 H27 0.9500 .
C28 C29 1.367(12) .
C28 H28 0.9500 .
C29 C30 1.378(12) .
C29 C32 1.505(10) .
C30 C31 1.342(12) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C37 1.392(11) .
C32 C33 1.395(11) .
C33 O3 1.350(10) .
C33 C34 1.402(10) .
C34 C35 1.408(11) .
C34 H34 0.9500 .
C35 C36 1.423(11) .
C35 C48 1.463(11) .
C36 C37 1.369(12) .
C36 O4 1.379(10) .
C37 H37 0.9500 .
O3 C38 1.435(10) .
C38 C39 1.541(12) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.482(13) .
C39 C42 1.480(16) .
C39 H39 1.0000 .
C40 C41 1.490(11) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O4 C43 1.426(10) .
C43 C44 1.485(14) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.530(17) .
C44 C47 1.565(17) .
C44 H44 1.0000 .
C45 C46 1.556(13) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C52 1.403(11) .
C48 C49 1.412(12) .
C49 C50 1.392(12) .
C49 H49 0.9500 .
C50 N4 1.339(11) .
C50 H50 0.9500 .
N4 C51 1.344(10) .
C51 C52 1.392(9) .
C51 H51 0.9500 .
C52 H52 0.9500 .
N5 C57 1.318(11) .
N5 C53 1.373(12) .
C53 C54 1.311(12) .
C53 H53 0.9500 .
C54 C55 1.434(11) .
C54 H54 0.9500 .
C55 C56 1.358(12) .
C55 C58 1.484(10) .
C56 C57 1.360(12) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C63 1.358(12) .
C58 C59 1.485(11) .
C59 C60 1.311(12) .
C59 H59 0.9500 .
C60 O5 1.374(10) .
C60 C61 1.441(10) .
C61 C62 1.321(12) .
C61 C74 1.491(10) .
C62 C63 1.437(11) .
C62 H62 0.9500 .
C63 O6 1.357(11) .
O5 C64 1.445(12) .
C64 C65 1.453(14) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.528(10) .
C65 C68 1.553(9) .
C65 H65 1.0000 .
C66 C67 1.517(10) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
O6 C69 1.437(10) .
C69 C70 1.545(13) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C73 1.478(12) .
C70 C71 1.517(10) .
C70 H70 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C71 C72 1.528(10) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C74 C78 1.330(12) .
C74 C75 1.433(11) .
C75 C76 1.406(11) .
C75 H75 0.9500 .
C76 N6 1.342(11) .
C76 H76 0.9500 .
N6 C77 1.302(11) .
N6 Cd1 2.338(7) 1_754
C77 C78 1.426(11) .
C77 H77 0.9500 .
C78 H78 0.9500 .
O7 N7 1.325(12) .
O8 N7 1.254(10) .
O9 N7 1.198(11) .
O10 N8 1.260(10) .
O11 N8 1.307(10) .
O12 N8 1.195(10) .
O13 N9 1.215(11) .
O14 N9 1.245(10) .
O15 N9 1.240(10) .
O16 N10 1.247(9) .
O17 N10 1.267(10) .
O18 N10 1.239(10) .
C79 C80 1.50(2) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 O19 1.358(18) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
O19 C81 1.434(19) .
C81 C82 1.45(2) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9803 .
C82 H82B 0.9803 .
C82 H82C 0.9803 .
C83 C84 1.53(3) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 O20 1.356(17) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
O20 C85 1.401(17) .
C85 C86 1.500(19) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C72 H72A 0.9809 .
C72 H72B 0.9809 .
C72 H72C 0.9809 .
