#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/10/7221023.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_7221023
loop_
_publ_author_name
'Klein, Y. Maximilian'
'Prescimone, Alessandro'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 Manipulating connecting nodes through remote alkoxy chain variation in
 coordination networks with
 4′-alkoxy-4,2′:6′,4′′-terpyridine
 linkers
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6483
_journal_paper_doi               10.1039/C5CE01115A
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'M. Klein'
_chemical_formula_moiety         '[C108 H108 Cd2 N16 O16.00].(CHCl3)(MeOH)'
_chemical_formula_sum            'C110 H112 Cd2 Cl3 N16 O17'
_chemical_formula_weight         2261.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-04-13
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.522(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2624(12)
_cell_length_b                   25.0809(11)
_cell_length_c                   16.7959(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    123
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     10631.6(9)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44477
_diffrn_reflns_theta_full        66.700
_diffrn_reflns_theta_max         66.967
_diffrn_reflns_theta_min         1.750
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.500
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
286 e-/cell: this equates to 71.5 e-/formula that can be rationalised as
1 CHCl3 and 1 MeOH. All the concerning formulae have been modified to take 
account of this result.
;
_refine_diff_density_max         2.80
_refine_diff_density_min         -1.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         16294
_refine_ls_number_restraints     1386
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1026
_refine_ls_shift/su_max          0.0079771
_refine_ls_shift/su_mean         0.0002380
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 24.6 38.9 20.3 6.94 1.24 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3071
_refine_ls_wR_factor_gt          0.2838
_refine_ls_wR_factor_ref         0.3071
_reflns_limit_h_max              29
_reflns_limit_h_min              -29
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                11009
_reflns_number_total             18427
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.36
_oxford_diffrn_Wilson_scale      1033.10
_oxford_refine_ls_r_factor_ref   0.1279
_oxford_refine_ls_scale          0.039547(9)
_oxford_reflns_number_all        16294
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'alex2 in P2(1)/c'
_cod_data_source_file            c5ce01115a2.cif
_cod_data_source_block           JMK155_6_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221019--7221023.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7221023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cd1 Cd 0.73246(3) 0.26532(2) 0.72191(4) 0.0582 1.0000 Uani . U .
Cd2 Cd 1.23718(3) 0.27169(2) 0.70130(4) 0.0585 1.0000 Uani . U .
N1 N 0.79705(18) 0.3157(2) 0.6587(3) 0.0600 1.0000 Uani G U .
N2 N 0.9742(2) 0.3276(3) 0.5405(3) 0.0773 1.0000 Uani G U .
N3 N 1.1631(3) 0.2937(3) 0.6254(5) 0.0687 1.0000 Uani . U .
N4 N 1.3059(3) 0.2523(3) 0.7952(6) 0.0759 1.0000 Uani . U .
N5 N 1.4862(3) 0.1984(3) 0.8867(5) 0.0720 1.0000 Uani . U .
N6 N 1.6659(2) 0.2108(2) 0.7801(3) 0.0681 1.0000 Uani G U .
N7 N 1.2665(3) 0.1985(3) 0.6265(5) 0.0747 1.0000 Uani . U .
N8 N 1.3143(3) 0.0106(3) 0.5689(4) 0.0570 1.0000 Uani . U .
N9 N 1.3028(3) -0.1658(3) 0.7044(4) 0.0603 1.0000 Uani . U .
N10 N 1.2064(3) 0.3328(3) 0.7982(5) 0.0683 1.0000 Uani . U .
N11 N 1.1966(3) 0.5079(2) 0.9309(4) 0.0549 1.0000 Uani . U .
N12 N 1.2381(3) 0.6929(3) 0.8511(5) 0.0680 1.0000 Uani . U .
N13 N 0.6653(3) 0.2615(4) 0.5623(5) 0.0767 1.0000 Uani . U .
N14 N 0.8125(6) 0.2678(6) 0.8721(10) 0.0688 0.6000 Uani . U 1
N15 N 1.1479(4) 0.1882(4) 0.7602(7) 0.0916 1.0000 Uani . U .
N16 N 1.3007(3) 0.3518(4) 0.6073(6) 0.0791 1.0000 Uani . U .
O1 O 0.9353(9) 0.3600(9) 0.0369(8) 0.267(6) 1.0000 Uiso D U .
O2 O 1.4972(4) 0.1276(6) 1.3765(6) 0.1512 1.0000 Uani D U .
O3 O 1.4129(3) -0.0377(3) 0.1001(4) 0.0835 1.0000 Uani . U .
O4 O 1.1052(4) 0.5003(5) 1.4090(5) 0.1329 1.0000 Uani . U .
O5 O 0.6701(2) 0.2919(3) 0.6185(4) 0.0707 1.0000 Uani . U .
O6 O 0.6991(4) 0.2620(4) 0.5112(5) 0.1073 1.0000 Uani . U .
O7 O 0.6270(4) 0.2342(4) 0.5506(7) 0.1272 1.0000 Uani . U .
O8 O 0.7881(5) 0.2327(4) 0.8234(7) 0.0688 0.6000 Uani . U 1
O9 O 0.8099(5) 0.3144(4) 0.8532(6) 0.0682 0.6000 Uani . U 1
O10 O 0.8419(4) 0.2489(3) 0.9251(5) 0.1053 1.0000 Uani . U .
O11 O 1.1129(4) 0.1774(6) 0.7984(7) 0.1583 1.0000 Uani . U .
O12 O 1.1423(4) 0.1757(4) 0.6837(6) 0.1123 1.0000 Uani . U .
O13 O 1.1860(3) 0.2138(3) 0.7778(5) 0.0802 1.0000 Uani . U .
O14 O 1.2968(4) 0.3526(4) 0.6725(6) 0.1112 1.0000 Uani . U .
O15 O 1.2814(4) 0.3151(3) 0.5792(6) 0.1096 1.0000 Uani . U .
O16 O 1.3272(3) 0.3832(3) 0.5676(5) 0.0843 1.0000 Uani . U .
C1 C 0.78740(16) 0.3381(2) 0.5837(3) 0.0593 1.0000 Uani G U .
C2 C 0.8291(2) 0.3469(2) 0.5341(3) 0.0588 1.0000 Uani G U .
C3 C 0.88053(18) 0.3332(3) 0.5593(3) 0.0692 1.0000 Uani G U .
C4 C 0.89017(16) 0.3107(3) 0.6343(4) 0.0917 1.0000 Uani G U .
C5 C 0.9244(2) 0.3387(4) 0.5051(4) 0.0870 1.0000 Uani G U .
C6 C 0.8484(2) 0.3020(3) 0.6840(3) 0.0921 1.0000 Uani G U .
C7 C 0.9189(2) 0.3475(5) 0.4232(4) 0.1307 1.0000 Uani G U .
C8 C 0.9632(3) 0.3451(7) 0.3767(3) 0.1788 1.0000 Uani G U .
C9 C 1.0129(2) 0.3340(6) 0.4121(4) 0.1575 1.0000 Uani G U .
C10 C 1.01846(19) 0.3253(4) 0.4940(4) 0.0986 1.0000 Uani G U .
C11 C 1.0680(4) 0.3155(6) 0.5381(7) 0.0898 1.0000 Uani . U .
C12 C 1.1140(4) 0.3115(7) 0.5017(7) 0.1054 1.0000 Uani . U .
C13 C 1.1601(4) 0.3002(6) 0.5444(7) 0.0911 1.0000 Uani . U .
C14 C 1.1169(4) 0.3011(4) 0.6592(6) 0.0753 1.0000 Uani . U .
C15 C 1.0691(4) 0.3120(5) 0.6196(6) 0.0761 1.0000 Uani . U .
C16 C 0.9581(5) 0.3498(10) 0.2973(6) 0.2376 1.0000 Uani G U .
C17 C 0.9145(5) 0.3773(10) 0.2545(9) 0.2964 1.0000 Uani G U .
C18 C 0.9075(8) 0.3752(11) 0.1642(10) 0.3427 1.0000 Uani G U .
C19 C 0.9440(10) 0.3455(11) 0.1168(6) 0.3768 1.0000 Uani DG U .
C20 C 0.9876(9) 0.3179(11) 0.1596(9) 0.3298 1.0000 Uani G U .
C21 C 0.9946(7) 0.3201(10) 0.2499(9) 0.3094 1.0000 Uani G U .
C22 C 0.9667(10) 0.3167(11) 0.0072(14) 0.266(6) 1.0000 Uiso D U .
C23 C 0.9493(13) 0.3051(8) -0.0777(13) 0.267(6) 1.0000 Uiso D U .
C24 C 0.9393(9) 0.3563(10) -0.1215(14) 0.265(6) 1.0000 Uiso D U .
C25 C 0.9720(12) 0.3534(10) -0.1935(11) 0.269(6) 1.0000 Uiso D U .
C26 C 1.0211(9) 0.3871(13) -0.1843(15) 0.269(6) 1.0000 Uiso D U .
C27 C 1.0234(12) 0.4235(12) -0.2552(18) 0.269(6) 1.0000 Uiso D U .
C28 C 1.3534(5) 0.2725(5) 0.7878(9) 0.0972 1.0000 Uani . U .
C29 C 1.3026(4) 0.2154(4) 0.8544(6) 0.0701 1.0000 Uani . U .
C30 C 1.3439(4) 0.1970(4) 0.9009(6) 0.0687 1.0000 Uani . U .
C31 C 1.3950(4) 0.2149(5) 0.8868(7) 0.0807 1.0000 Uani . U .
C32 C 1.3979(5) 0.2553(6) 0.8290(9) 0.1122 1.0000 Uani . U .
C33 C 1.4436(4) 0.1948(4) 0.9287(6) 0.0737 1.0000 Uani . U .
C34 C 1.4434(4) 0.1785(4) 1.0068(6) 0.0693 1.0000 Uani . U .
C35 C 1.4922(4) 0.1637(4) 1.0479(6) 0.0711 1.0000 Uani . U .
C36 C 1.5373(4) 0.1657(3) 1.0003(6) 0.0662 1.0000 Uani . U .
C37 C 1.5329(4) 0.1834(4) 0.9236(6) 0.0679 1.0000 Uani . U .
C38 C 1.58011(19) 0.1878(2) 0.8725(4) 0.0639 1.0000 Uani G U .
C39 C 1.6309(2) 0.1725(2) 0.8984(3) 0.0633 1.0000 Uani G U .
C40 C 1.67385(17) 0.1840(2) 0.8522(3) 0.0649 1.0000 Uani G U .
C41 C 1.6151(2) 0.2261(3) 0.7542(3) 0.0914 1.0000 Uani G U .
C42 C 1.57219(17) 0.2145(3) 0.8004(4) 0.0869 1.0000 Uani G U .
C43 C 1.4955(3) 0.1489(3) 1.1322(3) 0.0771 1.0000 Uani G U .
C44 C 1.4511(2) 0.1302(3) 1.1697(4) 0.0820 1.0000 Uani G U .
C45 C 1.4534(3) 0.1217(4) 1.2517(4) 0.0983 1.0000 Uani G U .
C46 C 1.5001(3) 0.1319(4) 1.2961(3) 0.1124 1.0000 Uani G U .
C47 C 1.5445(3) 0.1506(4) 1.2585(4) 0.1091 1.0000 Uani G U .
C48 C 1.5422(2) 0.1591(4) 1.1766(5) 0.1030 1.0000 Uani G U .
C49 C 1.5423(6) 0.1464(9) 1.4255(9) 0.2084 1.0000 Uani D U .
C50 C 1.5289(8) 0.1373(7) 1.5105(9) 0.1963 1.0000 Uani D U .
C51 C 1.4845(12) 0.1735(16) 1.5314(12) 0.328(11) 1.0000 Uiso D U .
C52 C 1.4858(10) 0.1789(16) 1.6203(14) 0.328(11) 1.0000 Uiso D U .
C53 C 1.4322(12) 0.1962(13) 1.6449(17) 0.328(11) 1.0000 Uiso D U .
C54 C 1.4068(14) 0.1512(16) 1.688(2) 0.329(11) 1.0000 Uiso D U .
C55 C 1.2612(4) 0.1514(4) 0.6603(6) 0.0694 1.0000 Uani . U .
C56 C 1.2786(4) 0.1035(4) 0.6270(6) 0.0735 1.0000 Uani . U .
C57 C 1.3020(4) 0.1034(3) 0.5556(5) 0.0585 1.0000 Uani . U .
C58 C 1.3086(4) 0.1528(4) 0.5204(6) 0.0682 1.0000 Uani . U .
C59 C 1.2905(4) 0.1983(4) 0.5588(5) 0.0703 1.0000 Uani . U .
C60 C 1.3176(3) 0.0522(3) 0.5198(5) 0.0560 1.0000 Uani . U .
C61 C 1.3345(3) 0.0467(3) 0.4422(6) 0.0603 1.0000 Uani . U .
C62 C 1.3471(3) -0.0020(3) 0.4117(5) 0.0569 1.0000 Uani . U .
C63 C 1.3423(3) -0.0453(3) 0.4650(5) 0.0585 1.0000 Uani . U .
C64 C 1.3269(3) -0.0380(3) 0.5414(5) 0.0580 1.0000 Uani . U .
C65 C 1.3207(3) -0.0825(3) 0.5982(5) 0.0566 1.0000 Uani . U .
C66 C 1.3102(4) -0.0734(3) 0.6778(5) 0.0624 1.0000 Uani . U .
C67 C 1.3021(4) -0.1151(3) 0.7287(6) 0.0660 1.0000 Uani . U .
C68 C 1.3128(4) -0.1749(3) 0.6298(5) 0.0656 1.0000 Uani . U .
C69 C 1.3223(4) -0.1346(3) 0.5753(6) 0.0652 1.0000 Uani . U .
C70 C 1.3634(3) -0.0111(3) 0.3293(5) 0.0585 1.0000 Uani . U .
C71 C 1.3940(4) -0.0536(4) 0.3108(6) 0.0728 1.0000 Uani . U .
C72 C 1.4103(5) -0.0614(4) 0.2323(6) 0.0795 1.0000 Uani . U .
C73 C 1.3957(4) -0.0264(4) 0.1730(6) 0.0704 1.0000 Uani . U .
C74 C 1.3628(4) 0.0157(4) 0.1901(6) 0.0723 1.0000 Uani . U .
C75 C 1.3469(4) 0.0233(4) 0.2670(6) 0.0725 1.0000 Uani . U .
C76 C 1.4074(6) 0.0011(5) 0.0397(7) 0.1024 1.0000 Uani . U .
C77 C 1.4260(8) -0.0206(6) -0.0365(8) 0.1241 1.0000 Uani . U .
C78 C 1.4283(8) 0.0184(8) -0.1029(10) 0.1497 1.0000 Uani . U .
C79 C 1.4446(9) -0.0073(10) -0.1863(10) 0.1679 1.0000 Uani . U .
C80 C 1.4408(10) 0.0282(10) -0.2576(11) 0.1778 1.0000 Uani . U .
C81 C 1.4553(10) 0.0072(11) -0.3341(10) 0.1987 1.0000 Uani . U .
C82 C 1.2072(7) 0.3844(4) 0.7769(8) 0.1095 1.0000 Uani . U .
C83 C 1.1943(4) 0.3238(3) 0.8743(6) 0.0667 1.0000 Uani . U .
C84 C 1.1849(4) 0.3624(3) 0.9303(6) 0.0669 1.0000 Uani . U .
C85 C 1.1882(4) 0.4152(3) 0.9078(6) 0.0623 1.0000 Uani . U .
C86 C 1.1982(6) 0.4253(4) 0.8290(7) 0.0991 1.0000 Uani . U .
C87 C 1.1834(3) 0.4617(3) 0.9640(5) 0.0553 1.0000 Uani . U .
C88 C 1.1680(3) 0.4579(3) 1.0422(5) 0.0581 1.0000 Uani . U .
C89 C 1.1655(3) 0.5033(3) 1.0883(5) 0.0576 1.0000 Uani . U .
C90 C 1.1786(3) 0.5519(3) 1.0526(5) 0.0559 1.0000 Uani . U .
C91 C 1.1938(3) 0.5524(3) 0.9754(5) 0.0518 1.0000 Uani . U .
C92 C 1.2091(3) 0.6018(3) 0.9344(5) 0.0567 1.0000 Uani . U .
C93 C 1.2501(4) 0.6448(4) 0.8245(6) 0.0713 1.0000 Uani . U .
C94 C 1.2356(4) 0.5993(3) 0.8637(5) 0.0643 1.0000 Uani . U .
C95 C 1.2131(5) 0.6951(4) 0.9185(6) 0.0745 1.0000 Uani . U .
C96 C 1.1982(4) 0.6529(3) 0.9618(6) 0.0667 1.0000 Uani . U .
C97 C 1.1503(4) 0.5018(4) 1.1714(5) 0.0614 1.0000 Uani . U .
C98 C 1.1587(5) 0.5438(4) 1.2237(7) 0.0858 1.0000 Uani . U .
C99 C 1.1435(5) 0.5422(5) 1.3023(7) 0.0919 1.0000 Uani . U .
C100 C 1.1177(5) 0.4997(6) 1.3324(7) 0.0918 1.0000 Uani . U .
C101 C 1.1102(6) 0.4569(6) 1.2823(8) 0.1143 1.0000 Uani . U .
C102 C 1.1244(6) 0.4584(5) 1.2037(7) 0.0971 1.0000 Uani . U .
C103 C 1.0799(8) 0.4600(10) 1.4436(7) 0.1676 1.0000 Uani D U .
C104 C 1.0764(6) 0.4660(10) 1.5320(6) 0.1812 1.0000 Uani D U .
C105 C 1.1259(7) 0.4654(8) 1.5796(9) 0.1782 1.0000 Uani D U .
C106 C 1.1648(6) 0.5107(7) 1.5785(8) 0.1403 1.0000 Uani D U .
C107 C 1.2105(6) 0.5107(6) 1.6386(9) 0.1353 1.0000 Uani D U .
C108 C 1.2431(6) 0.5604(5) 1.6329(8) 0.1130 1.0000 Uani D U .
O19 O 0.8026(7) 0.1891(7) 0.8416(10) 0.0745 0.4000 Uani . U 2
O20 O 0.7874(9) 0.2797(9) 0.8375(12) 0.0906 0.4000 Uani . U 2
N24 N 0.8123(10) 0.2363(11) 0.8654(13) 0.0680 0.4000 Uani . U 2
H11 H 0.7523 0.3475 0.5665 0.0713 1.0000 Uiso . . .
H21 H 0.8226 0.3623 0.4829 0.0706 1.0000 Uiso . . .
H41 H 0.9253 0.3014 0.6515 0.1102 1.0000 Uiso . . .
H61 H 0.8550 0.2866 0.7351 0.1106 1.0000 Uiso . . .
H71 H 0.8850 0.3551 0.3991 0.1571 1.0000 Uiso . . .
H91 H 1.0431 0.3326 0.3803 0.1893 1.0000 Uiso . . .
H121 H 1.1146 0.3166 0.4457 0.1266 1.0000 Uiso R . .
H131 H 1.1918 0.2967 0.5163 0.1095 1.0000 Uiso R . .
H141 H 1.1169 0.2987 0.7157 0.0905 1.0000 Uiso R . .
H151 H 1.0378 0.3170 0.6480 0.0912 1.0000 Uiso R . .
H171 H 0.8900 0.3970 0.2837 0.3552 1.0000 Uiso . . .
H181 H 0.8787 0.3933 0.1383 0.4086 1.0000 Uiso . . .
H201 H 1.0122 0.2980 0.1302 0.3941 1.0000 Uiso . . .
H211 H 1.0235 0.3016 0.2757 0.3707 1.0000 Uiso . . .
H221 H 1.0030 0.3264 0.0099 0.3205 1.0000 Uiso R . .
H222 H 0.9618 0.2856 0.0385 0.3205 1.0000 Uiso R . .
H231 H 0.9764 0.2859 -0.1028 0.3211 1.0000 Uiso R . .
H232 H 0.9178 0.2844 -0.0790 0.3211 1.0000 Uiso R . .
H241 H 0.9498 0.3856 -0.0887 0.3193 1.0000 Uiso R . .
H242 H 0.9028 0.3595 -0.1367 0.3193 1.0000 Uiso R . .
H251 H 0.9819 0.3175 -0.2025 0.3232 1.0000 Uiso R . .
H252 H 0.9513 0.3662 -0.2381 0.3232 1.0000 Uiso R . .
H261 H 1.0514 0.3646 -0.1816 0.3242 1.0000 Uiso R . .
H262 H 1.0201 0.4076 -0.1369 0.3242 1.0000 Uiso R . .
H271 H 1.0544 0.4449 -0.2500 0.3237 1.0000 Uiso R . .
H272 H 1.0244 0.4029 -0.3026 0.3237 1.0000 Uiso R . .
H273 H 0.9930 0.4458 -0.2578 0.3237 1.0000 Uiso R . .
H281 H 1.3569 0.3010 0.7512 0.1166 1.0000 Uiso R . .
H291 H 1.2685 0.2015 0.8638 0.0842 1.0000 Uiso R . .
H301 H 1.3382 0.1723 0.9425 0.0825 1.0000 Uiso R . .
H321 H 1.4312 0.2708 0.8186 0.1347 1.0000 Uiso R . .
H341 H 1.4110 0.1770 1.0335 0.0831 1.0000 Uiso R . .
H361 H 1.5708 0.1547 1.0222 0.0795 1.0000 Uiso R . .
H391 H 1.6363 0.1543 0.9476 0.0760 1.0000 Uiso . . .
H401 H 1.7086 0.1736 0.8699 0.0779 1.0000 Uiso . . .
H411 H 1.6097 0.2443 0.7050 0.1095 1.0000 Uiso . . .
H421 H 1.5375 0.2250 0.7827 0.1042 1.0000 Uiso . . .
H441 H 1.4193 0.1232 1.1394 0.0984 1.0000 Uiso . . .
H451 H 1.4231 0.1089 1.2773 0.1176 1.0000 Uiso . . .
H471 H 1.5764 0.1576 1.2889 0.1305 1.0000 Uiso . . .
H481 H 1.5725 0.1719 1.1510 0.1235 1.0000 Uiso . . .
H491 H 1.5732 0.1269 1.4136 0.2502 1.0000 Uiso R . .
H492 H 1.5480 0.1833 1.4163 0.2502 1.0000 Uiso R . .
H501 H 1.5590 0.1450 1.5444 0.2360 1.0000 Uiso R . .
H502 H 1.5188 0.1012 1.5173 0.2360 1.0000 Uiso R . .
H511 H 1.4883 0.2072 1.5066 0.3951 1.0000 Uiso R . .
H512 H 1.4518 0.1579 1.5139 0.3951 1.0000 Uiso R . .
H521 H 1.5107 0.2058 1.6356 0.3951 1.0000 Uiso R . .
H522 H 1.4959 0.1462 1.6451 0.3951 1.0000 Uiso R . .
H531 H 1.4351 0.2261 1.6795 0.3960 1.0000 Uiso R . .
H532 H 1.4105 0.2052 1.5992 0.3960 1.0000 Uiso R . .
H541 H 1.3725 0.1610 1.7040 0.3972 1.0000 Uiso R . .
H542 H 1.4286 0.1423 1.7335 0.3972 1.0000 Uiso R . .
H543 H 1.4050 0.1195 1.6530 0.3972 1.0000 Uiso . . .
H551 H 1.2445 0.1498 0.7099 0.0832 1.0000 Uiso R . .
H561 H 1.2740 0.0709 0.6546 0.0882 1.0000 Uiso R . .
H581 H 1.3251 0.1557 0.4709 0.0818 1.0000 Uiso R . .
H591 H 1.2961 0.2318 0.5340 0.0843 1.0000 Uiso R . .
H611 H 1.3373 0.0776 0.4099 0.0724 1.0000 Uiso R . .
H631 H 1.3500 -0.0803 0.4473 0.0702 1.0000 Uiso R . .
H661 H 1.3086 -0.0378 0.6971 0.0748 1.0000 Uiso R . .
H671 H 1.2959 -0.1077 0.7829 0.0792 1.0000 Uiso R . .
H681 H 1.3137 -0.2108 0.6120 0.0787 1.0000 Uiso R . .
H691 H 1.3300 -0.1434 0.5220 0.0783 1.0000 Uiso R . .
H711 H 1.4046 -0.0783 0.3512 0.0873 1.0000 Uiso R . .
H721 H 1.4317 -0.0913 0.2207 0.0954 1.0000 Uiso R . .
H741 H 1.3511 0.0394 0.1489 0.0868 1.0000 Uiso R . .
H751 H 1.3243 0.0524 0.2779 0.0871 1.0000 Uiso R . .
H761 H 1.4279 0.0315 0.0545 0.1229 1.0000 Uiso R . .
H762 H 1.3712 0.0110 0.0329 0.1229 1.0000 Uiso R . .
H771 H 1.4606 -0.0347 -0.0266 0.1489 1.0000 Uiso R . .
H772 H 1.4026 -0.0486 -0.0531 0.1489 1.0000 Uiso R . .
H781 H 1.4536 0.0450 -0.0880 0.1796 1.0000 Uiso R . .
H782 H 1.3943 0.0343 -0.1106 0.1796 1.0000 Uiso R . .
H791 H 1.4803 -0.0190 -0.1799 0.2020 1.0000 Uiso R . .
H792 H 1.4222 -0.0372 -0.1969 0.2020 1.0000 Uiso R . .
H801 H 1.4630 0.0580 -0.2462 0.2138 1.0000 Uiso R . .
H802 H 1.4050 0.0396 -0.2635 0.2138 1.0000 Uiso R . .
H811 H 1.4509 0.0341 -0.3736 0.2402 1.0000 Uiso R . .
H812 H 1.4912 -0.0040 -0.3308 0.2402 1.0000 Uiso R . .
H813 H 1.4332 -0.0223 -0.3480 0.2402 1.0000 Uiso R . .
H821 H 1.2143 0.3930 0.7234 0.1312 1.0000 Uiso R . .
H831 H 1.1922 0.2877 0.8908 0.0801 1.0000 Uiso R . .
H841 H 1.1763 0.3530 0.9830 0.0803 1.0000 Uiso R . .
H861 H 1.1988 0.4610 0.8105 0.1189 1.0000 Uiso R . .
H881 H 1.1594 0.4241 1.0639 0.0698 1.0000 Uiso R . .
H901 H 1.1771 0.5842 1.0818 0.0670 1.0000 Uiso R . .
H931 H 1.2693 0.6417 0.7772 0.0856 1.0000 Uiso R . .
H941 H 1.2438 0.5655 0.8420 0.0773 1.0000 Uiso R . .
H951 H 1.2049 0.7295 0.9382 0.0895 1.0000 Uiso R . .
H961 H 1.1807 0.6579 1.0101 0.0801 1.0000 Uiso R . .
H981 H 1.1756 0.5750 1.2052 0.1030 1.0000 Uiso R . .
H991 H 1.1515 0.5718 1.3360 0.1105 1.0000 Uiso R . .
H1011 H 1.0950 0.4252 1.3023 0.1372 1.0000 Uiso R . .
H1021 H 1.1161 0.4287 1.1704 0.1166 1.0000 Uiso R . .
H1031 H 1.0982 0.4278 1.4333 0.2021 1.0000 Uiso R . .
H1032 H 1.0449 0.4580 1.4206 0.2021 1.0000 Uiso R . .
H1041 H 1.0594 0.4991 1.5416 0.2186 1.0000 Uiso R . .
H1042 H 1.0552 0.4376 1.5502 0.2186 1.0000 Uiso R . .
H1051 H 1.1165 0.4616 1.6334 0.2143 1.0000 Uiso R . .
H1052 H 1.1445 0.4346 1.5637 0.2143 1.0000 Uiso R . .
H1061 H 1.1454 0.5426 1.5861 0.1686 1.0000 Uiso R . .
H1062 H 1.1792 0.5110 1.5273 0.1686 1.0000 Uiso R . .
H1071 H 1.1972 0.5084 1.6905 0.1627 1.0000 Uiso R . .
H1072 H 1.2323 0.4807 1.6294 0.1627 1.0000 Uiso R . .
H1081 H 1.2716 0.5593 1.6716 0.1356 1.0000 Uiso R . .
H1082 H 1.2215 0.5906 1.6424 0.1356 1.0000 Uiso R . .
H1083 H 1.2566 0.5629 1.5812 0.1356 1.0000 Uiso R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cd 0.1185 4.6533 19.2214 0.5946 17.6444 6.9089 4.4610 24.7008 1.6029 87.4825
5.0694 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N6 1_455 Cd1 N12 4_746 90.9(2) yes
N6 1_455 Cd1 N9 4_756 85.2(2) yes
N12 4_746 Cd1 N9 4_756 175.8(3) yes
N6 1_455 Cd1 N1 . 176.8(2) yes
N12 4_746 Cd1 N1 . 86.4(2) yes
N9 4_756 Cd1 N1 . 97.5(2) yes
N6 1_455 Cd1 O5 . 90.2(2) yes
N12 4_746 Cd1 O5 . 92.9(3) yes
N9 4_756 Cd1 O5 . 85.6(3) yes
N1 . Cd1 O5 . 88.3(2) yes
N6 1_455 Cd1 O8 . 85.0(3) yes
N12 4_746 Cd1 O8 . 85.1(3) yes
N9 4_756 Cd1 O8 . 96.1(3) yes
N1 . Cd1 O8 . 96.4(3) yes
O5 . Cd1 O8 . 174.8(3) yes
N3 . Cd2 N4 . 171.6(3) yes
N3 . Cd2 N7 . 99.2(3) yes
N4 . Cd2 N7 . 87.5(3) yes
N3 . Cd2 N10 . 86.7(3) yes
N4 . Cd2 N10 . 85.9(3) yes
N7 . Cd2 N10 . 168.4(3) yes
N3 . Cd2 N16 . 89.4(3) yes
N4 . Cd2 N16 . 95.4(3) yes
N7 . Cd2 N16 . 93.0(3) yes
N10 . Cd2 N16 . 97.1(3) yes
N3 . Cd2 O13 . 89.9(3) yes
N4 . Cd2 O13 . 85.0(3) yes
N7 . Cd2 O13 . 90.2(3) yes
N10 . Cd2 O13 . 79.7(3) yes
N16 . Cd2 O13 . 176.8(2) yes
N3 . Cd2 O14 . 100.1(3) yes
N4 . Cd2 O14 . 82.5(3) yes
N7 . Cd2 O14 . 108.1(3) yes
N10 . Cd2 O14 . 80.4(3) yes
N16 . Cd2 O14 . 20.5(3) yes
N3 . Cd2 O15 . 80.2(3) yes
N4 . Cd2 O15 . 106.6(3) yes
N7 . Cd2 O15 . 75.6(3) yes
N10 . Cd2 O15 . 115.5(3) yes
N16 . Cd2 O15 . 21.3(3) yes
O13 . Cd2 O14 . 157.2(3) yes
O13 . Cd2 O15 . 161.0(3) yes
O14 . Cd2 O15 . 41.8(3) yes
Cd1 . N1 C1 . 121.9(3) yes
Cd1 . N1 C6 . 112.7(3) yes
C1 . N1 C6 . 120.021(3) yes
C5 . N2 C10 . 119.988(4) yes
Cd2 . N3 C13 . 126.2(7) yes
Cd2 . N3 C14 . 120.4(7) yes
C13 . N3 C14 . 113.4(9) yes
Cd2 . N4 C28 . 120.5(8) yes
Cd2 . N4 C29 . 124.4(7) yes
C28 . N4 C29 . 114.6(9) yes
C33 . N5 C37 . 116.7(9) yes
Cd1 1_655 N6 C40 . 123.4(3) yes
Cd1 1_655 N6 C41 . 111.6(3) yes
C40 . N6 C41 . 120.009 yes
Cd2 . N7 C55 . 115.2(6) yes
Cd2 . N7 C59 . 129.1(7) yes
C55 . N7 C59 . 115.5(8) yes
C60 . N8 C64 . 118.3(8) yes
Cd1 4_746 N9 C67 . 122.4(6) yes
Cd1 4_746 N9 C68 . 118.3(6) yes
C67 . N9 C68 . 117.6(8) yes
Cd2 . N10 C82 . 115.4(7) yes
Cd2 . N10 C83 . 129.3(6) yes
C82 . N10 C83 . 114.8(8) yes
C87 . N11 C91 . 117.9(7) yes
Cd1 4_756 N12 C93 . 116.6(6) yes
Cd1 4_756 N12 C95 . 126.4(6) yes
C93 . N12 C95 . 116.9(8) yes
O5 . N13 O6 . 119.0(10) yes
O5 . N13 O7 . 122.7(10) yes
O6 . N13 O7 . 118.0(10) yes
O8 . N14 O9 . 117.1(14) yes
O8 . N14 O10 . 116.1(14) yes
O9 . N14 O10 . 125.8(15) yes
O11 . N15 O12 . 115.8(12) yes
O11 . N15 O13 . 128.8(13) yes
O12 . N15 O13 . 115.0(9) yes
Cd2 . N16 O14 . 55.1(6) yes
Cd2 . N16 O15 . 57.0(6) yes
O14 . N16 O15 . 111.9(10) yes
Cd2 . N16 O16 . 178.0(7) yes
O14 . N16 O16 . 126.3(10) yes
O15 . N16 O16 . 121.4(10) yes
C19 . O1 C22 . 94.0(17) yes
C46 . O2 C49 . 117.5(10) yes
C73 . O3 C76 . 119.0(8) yes
C100 . O4 C103 . 123.0(12) yes
Cd1 . O5 N13 . 115.5(6) yes
N14 . O8 Cd1 . 118.0(9) yes
Cd2 . O13 N15 . 130.9(8) yes
Cd2 . O14 N16 . 104.4(8) yes
Cd2 . O15 N16 . 101.7(8) yes
N1 . C1 C2 . 119.979(3) yes
N1 . C1 H11 . 120.0 no
C2 . C1 H11 . 120.0 no
C1 . C2 C3 . 120.000(4) yes
C1 . C2 H21 . 120.0 no
C3 . C2 H21 . 120.0 no
C2 . C3 C4 . 120.021(3) yes
C2 . C3 C5 . 120.4(4) yes
C4 . C3 C5 . 119.4(5) yes
C3 . C4 C6 . 119.981(3) yes
C3 . C4 H41 . 120.0 no
C6 . C4 H41 . 120.0 no
C3 . C5 N2 . 114.0(5) yes
C3 . C5 C7 . 125.4(5) yes
N2 . C5 C7 . 120.079(4) yes
N1 . C6 C4 . 119.998(3) yes
N1 . C6 H61 . 120.0 no
C4 . C6 H61 . 120.0 no
C5 . C7 C8 . 119.933(3) yes
C5 . C7 H71 . 120.0 no
C8 . C7 H71 . 120.0 no
C7 . C8 C9 . 119.988(4) yes
C7 . C8 C16 . 120.7(8) yes
C9 . C8 C16 . 119.1(8) yes
C8 . C9 C10 . 120.078(4) yes
C8 . C9 H91 . 119.9 no
C10 . C9 H91 . 120.0 no
C9 . C10 N2 . 119.934(3) yes
C9 . C10 C11 . 125.3(6) yes
N2 . C10 C11 . 114.7(6) yes
C10 . C11 C12 . 121.7(10) yes
C10 . C11 C15 . 120.1(9) yes
C12 . C11 C15 . 118.2(10) yes
C11 . C12 C13 . 120.7(11) yes
C11 . C12 H121 . 119.6 no
C13 . C12 H121 . 119.7 no
C12 . C13 N3 . 123.5(10) yes
C12 . C13 H131 . 118.3 no
N3 . C13 H131 . 118.3 no
N3 . C14 C15 . 125.8(10) yes
N3 . C14 H141 . 117.1 no
C15 . C14 H141 . 117.1 no
C14 . C15 C11 . 118.2(10) yes
C14 . C15 H151 . 120.9 no
C11 . C15 H151 . 120.9 no
C8 . C16 C17 . 124.6(12) yes
C8 . C16 C21 . 117.9(12) yes
C17 . C16 C21 . 117.105(3) yes
C16 . C17 C18 . 121.816(3) yes
C16 . C17 H171 . 119.2 no
C18 . C17 H171 . 119.0 no
C17 . C18 C19 . 121.078 yes
C17 . C18 H181 . 119.7 no
C19 . C18 H181 . 119.2 no
C18 . C19 O1 . 108.4(18) yes
C18 . C19 C20 . 117.107(3) yes
O1 . C19 C20 . 132.7(18) yes
C19 . C20 C21 . 121.814(3) yes
C19 . C20 H201 . 119.2 no
C21 . C20 H201 . 119.0 no
C20 . C21 C16 . 121.079 yes
C20 . C21 H211 . 119.4 no
C16 . C21 H211 . 119.5 no
O1 . C22 C23 . 109.3(9) yes
O1 . C22 H221 . 109.4 no
C23 . C22 H221 . 109.7 no
O1 . C22 H222 . 109.8 no
C23 . C22 H222 . 109.1 no
H221 . C22 H222 . 109.5 no
C22 . C23 C24 . 109.7(9) yes
C22 . C23 H231 . 109.5 no
C24 . C23 H231 . 109.0 no
C22 . C23 H232 . 109.7 no
C24 . C23 H232 . 109.5 no
H231 . C23 H232 . 109.5 no
C23 . C24 C25 . 105.7(9) yes
C23 . C24 H241 . 110.0 no
C25 . C24 H241 . 110.8 no
C23 . C24 H242 . 110.3 no
C25 . C24 H242 . 110.6 no
H241 . C24 H242 . 109.5 no
C24 . C25 C26 . 111.9(9) yes
C24 . C25 H251 . 109.4 no
C26 . C25 H251 . 109.1 no
C24 . C25 H252 . 108.5 no
C26 . C25 H252 . 108.4 no
H251 . C25 H252 . 109.5 no
C25 . C26 C27 . 108.6(9) yes
C25 . C26 H261 . 109.4 no
C27 . C26 H261 . 109.9 no
C25 . C26 H262 . 109.6 no
C27 . C26 H262 . 109.9 no
H261 . C26 H262 . 109.5 no
C26 . C27 H271 . 109.2 no
C26 . C27 H272 . 109.6 no
H271 . C27 H272 . 109.5 no
C26 . C27 H273 . 109.6 no
H271 . C27 H273 . 109.5 no
H272 . C27 H273 . 109.5 no
N4 . C28 C32 . 124.5(11) yes
N4 . C28 H281 . 117.7 no
C32 . C28 H281 . 117.7 no
N4 . C29 C30 . 125.6(9) yes
N4 . C29 H291 . 117.2 no
C30 . C29 H291 . 117.2 no
C29 . C30 C31 . 119.0(10) yes
C29 . C30 H301 . 120.5 no
C31 . C30 H301 . 120.5 no
C30 . C31 C32 . 115.2(10) yes
C30 . C31 C33 . 124.4(10) yes
C32 . C31 C33 . 120.4(9) yes
C31 . C32 C28 . 120.6(11) yes
C31 . C32 H321 . 119.7 no
C28 . C32 H321 . 119.7 no
C31 . C33 N5 . 113.8(9) yes
C31 . C33 C34 . 121.2(9) yes
N5 . C33 C34 . 124.8(10) yes
C33 . C34 C35 . 119.8(9) yes
C33 . C34 H341 . 120.1 no
C35 . C34 H341 . 120.1 no
C34 . C35 C36 . 114.4(9) yes
C34 . C35 C43 . 122.9(9) yes
C36 . C35 C43 . 122.7(9) yes
C35 . C36 C37 . 120.6(9) yes
C35 . C36 H361 . 119.7 no
C37 . C36 H361 . 119.7 no
C36 . C37 N5 . 123.6(9) yes
C36 . C37 C38 . 122.0(9) yes
N5 . C37 C38 . 114.4(8) yes
C37 . C38 C39 . 123.1(5) yes
C37 . C38 C42 . 116.4(5) yes
C39 . C38 C42 . 120.008(3) yes
C38 . C39 C40 . 119.992(3) yes
C38 . C39 H391 . 120.0 no
C40 . C39 H391 . 120.0 no
N6 . C40 C39 . 119.998 yes
N6 . C40 H401 . 120.0 no
C39 . C40 H401 . 120.0 no
N6 . C41 C42 . 119.990(3) yes
N6 . C41 H411 . 120.0 no
C42 . C41 H411 . 120.0 no
C38 . C42 C41 . 120.002 yes
C38 . C42 H421 . 120.0 no
C41 . C42 H421 . 120.0 no
C35 . C43 C44 . 120.7(6) yes
C35 . C43 C48 . 119.0(6) yes
C44 . C43 C48 . 119.988(3) yes
C43 . C44 C45 . 120.037(3) yes
C43 . C44 H441 . 120.0 no
C45 . C44 H441 . 120.0 no
C44 . C45 C46 . 119.977(3) yes
C44 . C45 H451 . 120.0 no
C46 . C45 H451 . 120.0 no
C45 . C46 O2 . 115.9(7) yes
C45 . C46 C47 . 119.987(4) yes
O2 . C46 C47 . 123.8(7) yes
C46 . C47 C48 . 120.037(3) yes
C46 . C47 H471 . 120.0 no
C48 . C47 H471 . 120.0 no
C47 . C48 C43 . 119.975(3) yes
C47 . C48 H481 . 120.0 no
C43 . C48 H481 . 120.0 no
O2 . C49 C50 . 106.6(11) yes
O2 . C49 H491 . 110.2 no
C50 . C49 H491 . 110.2 no
O2 . C49 H492 . 110.2 no
C50 . C49 H492 . 110.2 no
H491 . C49 H492 . 109.5 no
C49 . C50 C51 . 109.6(8) yes
C49 . C50 H501 . 109.5 no
C51 . C50 H501 . 108.9 no
C49 . C50 H502 . 109.4 no
C51 . C50 H502 . 110.0 no
H501 . C50 H502 . 109.5 no
C50 . C51 C52 . 107.8(9) yes
C50 . C51 H511 . 110.2 no
C52 . C51 H511 . 111.0 no
C50 . C51 H512 . 109.3 no
C52 . C51 H512 . 109.0 no
H511 . C51 H512 . 109.5 no
C51 . C52 C53 . 108.8(9) yes
C51 . C52 H521 . 108.5 no
C53 . C52 H521 . 108.4 no
C51 . C52 H522 . 110.5 no
C53 . C52 H522 . 111.1 no
H521 . C52 H522 . 109.5 no
C52 . C53 C54 . 109.0(7) yes
C52 . C53 H531 . 110.6 no
C54 . C53 H531 . 108.8 no
C52 . C53 H532 . 110.1 no
C54 . C53 H532 . 108.8 no
H531 . C53 H532 . 109.5 no
C53 . C54 H541 . 111.0 no
C53 . C54 H542 . 108.7 no
H541 . C54 H542 . 109.5 no
C53 . C54 H543 . 109.3 no
H541 . C54 H543 . 110.9 no
H542 . C54 H543 . 107.4 no
N7 . C55 C56 . 123.7(9) yes
N7 . C55 H551 . 118.2 no
C56 . C55 H551 . 118.1 no
C55 . C56 C57 . 120.6(9) yes
C55 . C56 H561 . 119.7 no
C57 . C56 H561 . 119.7 no
C56 . C57 C58 . 116.0(8) yes
C56 . C57 C60 . 119.5(8) yes
C58 . C57 C60 . 124.4(8) yes
C57 . C58 C59 . 119.1(9) yes
C57 . C58 H581 . 120.4 no
C59 . C58 H581 . 120.5 no
C58 . C59 N7 . 125.1(9) yes
C58 . C59 H591 . 117.4 no
N7 . C59 H591 . 117.5 no
C57 . C60 N8 . 113.8(7) yes
C57 . C60 C61 . 124.2(8) yes
N8 . C60 C61 . 122.0(8) yes
C60 . C61 C62 . 121.6(8) yes
C60 . C61 H611 . 119.2 no
C62 . C61 H611 . 119.2 no
C61 . C62 C63 . 114.8(8) yes
C61 . C62 C70 . 124.6(8) yes
C63 . C62 C70 . 120.5(8) yes
C62 . C63 C64 . 121.7(8) yes
C62 . C63 H631 . 119.2 no
C64 . C63 H631 . 119.2 no
C63 . C64 N8 . 121.6(8) yes
C63 . C64 C65 . 123.0(7) yes
N8 . C64 C65 . 115.4(7) yes
C64 . C65 C66 . 121.7(7) yes
C64 . C65 C69 . 122.3(8) yes
C66 . C65 C69 . 115.9(8) yes
C65 . C66 C67 . 120.8(8) yes
C65 . C66 H661 . 119.6 no
C67 . C66 H661 . 119.6 no
C66 . C67 N9 . 122.2(8) yes
C66 . C67 H671 . 118.9 no
N9 . C67 H671 . 118.9 no
N9 . C68 C69 . 123.3(8) yes
N9 . C68 H681 . 118.3 no
C69 . C68 H681 . 118.3 no
C68 . C69 C65 . 120.1(8) yes
C68 . C69 H691 . 119.9 no
C65 . C69 H691 . 120.0 no
C62 . C70 C71 . 121.3(8) yes
C62 . C70 C75 . 121.0(8) yes
C71 . C70 C75 . 117.7(8) yes
C70 . C71 C72 . 121.0(9) yes
C70 . C71 H711 . 119.5 no
C72 . C71 H711 . 119.5 no
C71 . C72 C73 . 120.7(9) yes
C71 . C72 H721 . 119.7 no
C73 . C72 H721 . 119.6 no
C72 . C73 O3 . 116.1(9) yes
C72 . C73 C74 . 119.0(9) yes
O3 . C73 C74 . 124.7(9) yes
C73 . C74 C75 . 120.2(9) yes
C73 . C74 H741 . 119.9 no
C75 . C74 H741 . 119.9 no
C70 . C75 C74 . 121.4(9) yes
C70 . C75 H751 . 119.3 no
C74 . C75 H751 . 119.3 no
O3 . C76 C77 . 110.1(10) yes
O3 . C76 H761 . 109.3 no
C77 . C76 H761 . 109.3 no
O3 . C76 H762 . 109.3 no
C77 . C76 H762 . 109.3 no
H761 . C76 H762 . 109.5 no
C76 . C77 C78 . 115.5(13) yes
C76 . C77 H771 . 107.9 no
C78 . C77 H771 . 107.9 no
C76 . C77 H772 . 108.0 no
C78 . C77 H772 . 108.0 no
H771 . C77 H772 . 109.5 no
C77 . C78 C79 . 114.2(15) yes
C77 . C78 H781 . 108.3 no
C79 . C78 H781 . 108.4 no
C77 . C78 H782 . 108.2 no
C79 . C78 H782 . 108.2 no
H781 . C78 H782 . 109.5 no
C78 . C79 C80 . 116.7(18) yes
C78 . C79 H791 . 107.6 no
C80 . C79 H791 . 107.6 no
C78 . C79 H792 . 107.8 no
C80 . C79 H792 . 107.6 no
H791 . C79 H792 . 109.5 no
C79 . C80 C81 . 119(2) yes
C79 . C80 H801 . 107.0 no
C81 . C80 H801 . 107.1 no
C79 . C80 H802 . 107.0 no
C81 . C80 H802 . 107.1 no
H801 . C80 H802 . 109.5 no
C80 . C81 H811 . 109.6 no
C80 . C81 H812 . 109.4 no
H811 . C81 H812 . 109.5 no
C80 . C81 H813 . 109.4 no
H811 . C81 H813 . 109.5 no
H812 . C81 H813 . 109.5 no
N10 . C82 C86 . 123.1(11) yes
N10 . C82 H821 . 118.4 no
C86 . C82 H821 . 118.5 no
N10 . C83 C84 . 125.7(8) yes
N10 . C83 H831 . 117.1 no
C84 . C83 H831 . 117.1 no
C83 . C84 C85 . 118.2(9) yes
C83 . C84 H841 . 120.9 no
C85 . C84 H841 . 120.9 no
C84 . C85 C86 . 116.9(8) yes
C84 . C85 C87 . 124.2(8) yes
C86 . C85 C87 . 118.8(8) yes
C85 . C86 C82 . 121.1(9) yes
C85 . C86 H861 . 119.5 no
C82 . C86 H861 . 119.4 no
C85 . C87 N11 . 112.5(7) yes
C85 . C87 C88 . 124.9(7) yes
N11 . C87 C88 . 122.6(7) yes
C87 . C88 C89 . 119.7(8) yes
C87 . C88 H881 . 120.2 no
C89 . C88 H881 . 120.2 no
C88 . C89 C90 . 117.2(8) yes
C88 . C89 C97 . 122.2(8) yes
C90 . C89 C97 . 120.5(8) yes
C89 . C90 C91 . 119.7(8) yes
C89 . C90 H901 . 120.1 no
C91 . C90 H901 . 120.1 no
C90 . C91 N11 . 122.8(7) yes
C90 . C91 C92 . 122.7(7) yes
N11 . C91 C92 . 114.5(7) yes
C91 . C92 C94 . 120.4(7) yes
C91 . C92 C96 . 123.9(8) yes
C94 . C92 C96 . 115.7(8) yes
N12 . C93 C94 . 121.5(9) yes
N12 . C93 H931 . 119.2 no
C94 . C93 H931 . 119.3 no
C92 . C94 C93 . 121.3(8) yes
C92 . C94 H941 . 119.3 no
C93 . C94 H941 . 119.3 no
N12 . C95 C96 . 125.8(9) yes
N12 . C95 H951 . 117.1 no
C96 . C95 H951 . 117.1 no
C92 . C96 C95 . 118.7(9) yes
C92 . C96 H961 . 120.6 no
C95 . C96 H961 . 120.6 no
C89 . C97 C98 . 123.1(9) yes
C89 . C97 C102 . 122.6(9) yes
C98 . C97 C102 . 114.3(9) yes
C97 . C98 C99 . 122.6(11) yes
C97 . C98 H981 . 118.7 no
C99 . C98 H981 . 118.7 no
C98 . C99 C100 . 122.3(11) yes
C98 . C99 H991 . 118.8 no
C100 . C99 H991 . 118.9 no
C99 . C100 O4 . 119.2(12) yes
C99 . C100 C101 . 116.1(11) yes
O4 . C100 C101 . 124.5(13) yes
C100 . C101 C102 . 121.9(12) yes
C100 . C101 H1011 . 119.1 no
C102 . C101 H1011 . 119.0 no
C97 . C102 C101 . 122.6(11) yes
C97 . C102 H1021 . 118.7 no
C101 . C102 H1021 . 118.7 no
O4 . C103 C104 . 113.7(15) yes
O4 . C103 H1031 . 108.4 no
C104 . C103 H1031 . 108.5 no
O4 . C103 H1032 . 108.4 no
C104 . C103 H1032 . 108.4 no
H1031 . C103 H1032 . 109.5 no
C103 . C104 C105 . 117.2(15) yes
C103 . C104 H1041 . 107.6 no
C105 . C104 H1041 . 107.5 no
C103 . C104 H1042 . 107.4 no
C105 . C104 H1042 . 107.5 no
H1041 . C104 H1042 . 109.5 no
C104 . C105 C106 . 122.2(15) yes
C104 . C105 H1051 . 106.2 no
C106 . C105 H1051 . 106.2 no
C104 . C105 H1052 . 106.2 no
C106 . C105 H1052 . 106.2 no
H1051 . C105 H1052 . 109.5 no
C105 . C106 C107 . 118.6(12) yes
C105 . C106 H1061 . 107.1 no
C107 . C106 H1061 . 107.2 no
C105 . C106 H1062 . 107.2 no
C107 . C106 H1062 . 107.1 no
H1061 . C106 H1062 . 109.5 no
C106 . C107 C108 . 111.5(11) yes
C106 . C107 H1071 . 108.9 no
C108 . C107 H1071 . 109.0 no
C106 . C107 H1072 . 109.0 no
C108 . C107 H1072 . 109.0 no
H1071 . C107 H1072 . 109.5 no
C107 . C108 H1081 . 109.5 no
C107 . C108 H1082 . 109.5 no
H1081 . C108 H1082 . 109.5 no
C107 . C108 H1083 . 109.5 no
H1081 . C108 H1083 . 109.5 no
H1082 . C108 H1083 . 109.5 no
Cd1 . O20 N24 . 114.5(17) yes
O20 . N24 O19 . 125(2) yes
O20 . N24 O10 . 109(2) yes
O19 . N24 O10 . 126(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N6 1_455 2.407(4) yes
Cd1 N12 4_746 2.331(7) yes
Cd1 N9 4_756 2.325(7) yes
Cd1 N1 . 2.353(4) yes
Cd1 O5 . 2.387(7) yes
Cd1 O8 . 2.310(12) yes
Cd2 N3 . 2.286(8) yes
Cd2 N4 . 2.346(9) yes
Cd2 N7 . 2.363(7) yes
Cd2 N10 . 2.389(7) yes
Cd2 N16 . 3.055(9) yes
Cd2 O13 . 2.362(7) yes
Cd2 O14 . 2.586(8) yes
Cd2 O15 . 2.616(8) yes
N1 C1 . 1.39085(6) yes
N1 C6 . 1.39112(6) yes
N2 C5 . 1.39488(6) yes
N2 C10 . 1.39278(6) yes
N3 C13 . 1.369(14) yes
N3 C14 . 1.333(12) yes
N4 C28 . 1.312(14) yes
N4 C29 . 1.361(14) yes
N5 C33 . 1.315(12) yes
N5 C37 . 1.362(13) yes
N6 C40 . 1.39127(5) yes
N6 C41 . 1.39123(6) yes
N7 C55 . 1.321(13) yes
N7 C59 . 1.311(12) yes
N8 C60 . 1.334(11) yes
N8 C64 . 1.346(10) yes
N9 C67 . 1.335(11) yes
N9 C68 . 1.310(11) yes
N10 C82 . 1.344(13) yes
N10 C83 . 1.346(12) yes
N11 C87 . 1.334(10) yes
N11 C91 . 1.347(10) yes
N12 C93 . 1.326(12) yes
N12 C95 . 1.323(12) yes
N13 O5 . 1.215(11) yes
N13 O6 . 1.237(12) yes
N13 O7 . 1.196(12) yes
N14 O8 . 1.333(19) yes
N14 O9 . 1.214(19) yes
N14 O10 . 1.227(17) yes
N15 O11 . 1.148(12) yes
N15 O12 . 1.323(14) yes
N15 O13 . 1.184(11) yes
N16 O14 . 1.103(12) yes
N16 O15 . 1.135(12) yes
N16 O16 . 1.247(11) yes
O1 C19 . 1.398(5) yes
O1 C22 . 1.448(5) yes
O2 C46 . 1.360(11) yes
O2 C49 . 1.454(5) yes
O3 C73 . 1.348(12) yes
O3 C76 . 1.408(13) yes
O4 C100 . 1.338(13) yes
O4 C103 . 1.34(2) yes
C1 C2 . 1.39052(6) yes
C1 H11 . 0.950 no
C2 C3 . 1.39110(6) yes
C2 H21 . 0.950 no
C3 C4 . 1.39081(6) yes
C3 C5 . 1.473(6) yes
C4 C6 . 1.39051(6) yes
C4 H41 . 0.950 no
C5 C7 . 1.39406(7) yes
C6 H61 . 0.950 no
C7 C8 . 1.39281(6) yes
C7 H71 . 0.951 no
C8 C9 . 1.39488(6) yes
C8 C16 . 1.339(10) yes
C9 C10 . 1.39408(7) yes
C9 H91 . 0.950 no
C10 C11 . 1.448(12) yes
C11 C12 . 1.339(15) yes
C11 C15 . 1.370(15) yes
C12 C13 . 1.372(16) yes
C12 H121 . 0.950 no
C13 H131 . 0.950 no
C14 C15 . 1.380(14) yes
C14 H141 . 0.950 no
C15 H151 . 0.950 no
C16 C17 . 1.46202(6) yes
C16 C21 . 1.451 yes
C17 C18 . 1.51954(8) yes
C17 H171 . 0.947 no
C18 C19 . 1.45056(5) yes
C18 H181 . 0.948 no
C19 C20 . 1.46204(6) yes
C20 C21 . 1.51954(8) yes
C20 H201 . 0.953 no
C21 H211 . 0.952 no
C22 C23 . 1.501(5) yes
C22 H221 . 0.950 no
C22 H222 . 0.950 no
C23 C24 . 1.496(5) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C24 C25 . 1.497(5) yes
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C25 C26 . 1.504(5) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 C27 . 1.503(5) yes
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C27 H273 . 0.950 no
C28 C32 . 1.365(16) yes
C28 H281 . 0.950 no
C29 C30 . 1.357(14) yes
C29 H291 . 0.950 no
C30 C31 . 1.395(14) yes
C30 H301 . 0.950 no
C31 C32 . 1.409(16) yes
C31 C33 . 1.477(15) yes
C32 H321 . 0.950 no
C33 C34 . 1.375(14) yes
C34 C35 . 1.434(14) yes
C34 H341 . 0.950 no
C35 C36 . 1.422(13) yes
C35 C43 . 1.462(11) yes
C36 C37 . 1.362(13) yes
C36 H361 . 0.950 no
C37 C38 . 1.504(10) yes
C38 C39 . 1.39119(6) yes
C38 C42 . 1.39126(5) yes
C39 C40 . 1.39106(6) yes
C39 H391 . 0.950 no
C40 H401 . 0.950 no
C41 C42 . 1.39100(6) yes
C41 H411 . 0.950 no
C42 H421 . 0.950 no
C43 C44 . 1.39194(6) yes
C43 C48 . 1.39119(6) yes
C44 C45 . 1.39173(6) yes
C44 H441 . 0.950 no
C45 C46 . 1.39114(6) yes
C45 H451 . 0.950 no
C46 C47 . 1.39200(6) yes
C47 C48 . 1.39172(6) yes
C47 H471 . 0.950 no
C48 H481 . 0.950 no
C49 C50 . 1.498(5) yes
C49 H491 . 0.950 no
C49 H492 . 0.950 no
C50 C51 . 1.495(5) yes
C50 H501 . 0.950 no
C50 H502 . 0.950 no
C51 C52 . 1.499(5) yes
C51 H511 . 0.950 no
C51 H512 . 0.950 no
C52 C53 . 1.497(5) yes
C52 H521 . 0.950 no
C52 H522 . 0.950 no
C53 C54 . 1.500(5) yes
C53 H531 . 0.950 no
C53 H532 . 0.950 no
C54 H541 . 0.950 no
C54 H542 . 0.950 no
C54 H543 . 0.987 no
C55 C56 . 1.403(13) yes
C55 H551 . 0.950 no
C56 C57 . 1.362(13) yes
C56 H561 . 0.950 no
C57 C58 . 1.386(12) yes
C57 C60 . 1.478(12) yes
C58 C59 . 1.398(13) yes
C58 H581 . 0.950 no
C59 H591 . 0.950 no
C60 C61 . 1.396(12) yes
C61 C62 . 1.369(12) yes
C61 H611 . 0.950 no
C62 C63 . 1.416(12) yes
C62 C70 . 1.479(12) yes
C63 C64 . 1.371(12) yes
C63 H631 . 0.950 no
C64 C65 . 1.481(12) yes
C65 C66 . 1.393(12) yes
C65 C69 . 1.365(12) yes
C66 C67 . 1.372(12) yes
C66 H661 . 0.950 no
C67 H671 . 0.950 no
C68 C69 . 1.392(12) yes
C68 H681 . 0.950 no
C69 H691 . 0.950 no
C70 C71 . 1.359(13) yes
C70 C75 . 1.406(13) yes
C71 C72 . 1.411(13) yes
C71 H711 . 0.950 no
C72 C73 . 1.366(14) yes
C72 H721 . 0.950 no
C73 C74 . 1.381(14) yes
C74 C75 . 1.382(14) yes
C74 H741 . 0.950 no
C75 H751 . 0.950 no
C76 C77 . 1.485(17) yes
C76 H761 . 0.950 no
C76 H762 . 0.950 no
C77 C78 . 1.487(18) yes
C77 H771 . 0.950 no
C77 H772 . 0.950 no
C78 C79 . 1.61(2) yes
C78 H781 . 0.950 no
C78 H782 . 0.950 no
C79 C80 . 1.49(2) yes
C79 H791 . 0.950 no
C79 H792 . 0.950 no
C80 C81 . 1.45(3) yes
C80 H801 . 0.950 no
C80 H802 . 0.950 no
C81 H811 . 0.950 no
C81 H812 . 0.950 no
C81 H813 . 0.950 no
C82 C86 . 1.372(14) yes
C82 H821 . 0.950 no
C83 C84 . 1.379(12) yes
C83 H831 . 0.950 no
C84 C85 . 1.381(12) yes
C84 H841 . 0.950 no
C85 C86 . 1.382(14) yes
C85 C87 . 1.508(11) yes
C86 H861 . 0.950 no
C87 C88 . 1.390(12) yes
C88 C89 . 1.381(12) yes
C88 H881 . 0.950 no
C89 C90 . 1.404(12) yes
C89 C97 . 1.463(13) yes
C90 C91 . 1.367(12) yes
C90 H901 . 0.950 no
C91 C92 . 1.478(11) yes
C92 C94 . 1.390(12) yes
C92 C96 . 1.392(12) yes
C93 C94 . 1.377(13) yes
C93 H931 . 0.950 no
C94 H941 . 0.950 no
C95 C96 . 1.347(13) yes
C95 H951 . 0.950 no
C96 H961 . 0.950 no
C97 C98 . 1.382(14) yes
C97 C102 . 1.391(14) yes
C98 C99 . 1.392(15) yes
C98 H981 . 0.950 no
C99 C100 . 1.358(17) yes
C99 H991 . 0.950 no
C100 C101 . 1.372(18) yes
C101 C102 . 1.385(16) yes
C101 H1011 . 0.950 no
C102 H1021 . 0.950 no
C103 C104 . 1.499(5) yes
C103 H1031 . 0.950 no
C103 H1032 . 0.950 no
C104 C105 . 1.453(5) yes
C104 H1041 . 0.950 no
C104 H1042 . 0.950 no
C105 C106 . 1.501(5) yes
C105 H1051 . 0.950 no
C105 H1052 . 0.950 no
C106 C107 . 1.500(5) yes
C106 H1061 . 0.950 no
C106 H1062 . 0.950 no
C107 C108 . 1.499(5) yes
C107 H1071 . 0.950 no
C107 H1072 . 0.950 no
C108 H1081 . 0.950 no
C108 H1082 . 0.950 no
C108 H1083 . 0.950 no
O19 N24 . 1.27(3) yes
O20 N24 . 1.33(3) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.263 0.041 -0.109 132 36 ' '
2 0.000 0.501 -0.006 269 65 ' '
3 0.500 0.500 0.000 45 5 ' '
4 0.737 0.959 0.109 132 36 ' '
5 0.008 0.967 0.202 7 1 ' '
6 0.000 1.000 0.502 262 64 ' '
7 0.263 0.459 0.390 132 36 ' '
8 0.992 0.467 0.314 6 1 ' '
9 0.500 0.000 0.500 45 5 ' '
10 0.737 0.541 0.609 132 36 ' '
11 0.992 0.033 0.814 6 1 ' '
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
2 0 0 x
-3 3 1 x
0 8 0 x
1 6 0 x
1 4 0 x
3 0 0 x
1 0 2 x
-2 1 1 x
-1 0 2 x
0 2 0 x
4 0 0 x
0 2 2 x
0 4 0 x
-3 1 1 x
3 4 0 x
4 2 2 x
-4 4 2 x
4 0 2 x
-2 3 1 x
-2 0 4 x
3 3 1 x
3 2 3 x
5 9 0 x
2 7 1 x
2 1 0 x
3 10 1 x
-5 2 2 x
-1 3 1 x
1 10 4 x
-4 9 2 x
-3 6 6 x
0 9 2 x
-1 5 1 x
2 11 2 x
-5 9 3 x
-11 4 3 x
#END Loops that were not found in dictionaries
