# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_JMK71_1_123K
_database_code_depnum_ccdc_archive 'CCDC 1402482'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_audit_creation_date             2015-01-05
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'jmk71_1_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        J.M.Klein
#end of refcif 
_cell_length_a                   13.1304(7)
_cell_length_b                   16.5224(9)
_cell_length_c                   19.2845(10)
_cell_angle_alpha                83.670(3)
_cell_angle_beta                 82.840(3)
_cell_angle_gamma                70.242(3)
_cell_volume                     3896.3(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
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'
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'
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'


_cell_formula_units_Z            2

# Given Formula = C54 H54 Cd2 Cl6 N10 O14 
# Dc =      1.28 Fooo =   1784.00 Mu =     67.41 M =   1504.60
# Found Formula = C82 H85 Cd2 N13 O16 
# Dc =      1.48 FOOO =   1784.00 Mu =     50.07 M =   1733.45

_chemical_formula_sum            'C82 H85 Cd2 N13 O16'
_chemical_formula_moiety         'C82 H85 Cd2 N13 O16'
_chemical_formula_weight         1733.45


_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      3
_cell_measurement_theta_max      67
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    5.007

# Sheldrick geometric approximatio 0.67 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            49970
_reflns_number_total             13661
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13661 
# Theoretical number of reflections is about 27608 


_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         66.711
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        66.710
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -19
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.75
_refine_diff_density_max         2.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         13280
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1018
_oxford_refine_ls_R_factor_ref   0.0586
_refine_ls_wR_factor_ref         0.1228
_refine_ls_goodness_of_fit_ref   0.9870
_refine_ls_shift/su_max          0.0015417
_refine_ls_shift/su_mean         0.0000236


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13280
_refine_ls_R_factor_all          0.0586
_refine_ls_wR_factor_all         0.1228

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12221
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_gt          0.1212

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 7.03 10.7 5.05 1.26 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cd1 Cd 0.01615(2) 0.843095(19) 0.162866(14) 0.0227 1.0000 Uani . . . . . .
Cd2 Cd -0.00368(2) 0.680131(19) 0.838690(14) 0.0226 1.0000 Uani . . . . . .
N1 N 0.1653(3) 0.8533(2) 0.08915(18) 0.0263 1.0000 Uani . . . . . .
N2 N 0.5307(3) 0.8780(2) 0.00081(18) 0.0233 1.0000 Uani . . . . . .
N3 N 0.8821(3) 0.8588(2) 0.08826(18) 0.0264 1.0000 Uani . . . . . .
N4 N -0.0675(3) 0.7762(2) 0.25634(19) 0.0309 1.0000 Uani . . . . . .
N5 N -0.1223(3) 0.6302(2) 0.49418(18) 0.0251 1.0000 Uani . . . . . .
N6 N -0.0816(3) 0.6535(2) 0.74420(18) 0.0269 1.0000 Uani . . . . . .
N7 N -0.1532(3) 0.6805(2) 0.91510(19) 0.0292 1.0000 Uani . . . . . .
N8 N -0.5089(3) 0.6350(2) 0.99545(18) 0.0263 1.0000 Uani . . . . . .
N9 N -0.8723(3) 0.6696(2) 0.91187(19) 0.0308 1.0000 Uani . . . . . .
N10 N -0.1275(3) 1.0271(2) 0.1705(2) 0.0313 1.0000 Uani . . . . . .
N11 N 0.1209(4) 0.6566(3) 0.1616(3) 0.0484 1.0000 Uani . . . . . .
N12 N -0.0349(3) 0.8535(2) 0.77556(18) 0.0314 1.0000 Uani . . . . . .
N13 N 0.1391(3) 0.5094(3) 0.8142(2) 0.0359 1.0000 Uani . . . . . .
O1 O 0.0978(3) 0.8959(2) 0.24666(18) 0.0386 1.0000 Uani . . . . . .
O2 O 0.5232(3) 1.0807(2) -0.42271(17) 0.0382 1.0000 Uani . . . . . .
O12 O -0.2025(3) 1.0953(2) 0.17440(19) 0.0428 1.0000 Uani . . . . . .
O5 O -0.2392(3) 0.1720(2) 0.43187(18) 0.0402 1.0000 Uani . . . . . .
O6 O -0.0467(3) 1.0174(3) 0.12515(18) 0.0449 1.0000 Uani . . . . . .
O7 O 0.1503(3) 0.6998(2) 0.1999(2) 0.0527 1.0000 Uani . . . . . .
O8 O -0.5742(3) 0.4639(3) 1.4233(2) 0.0574 1.0000 Uani . . . . . .
O9 O 0.0554(3) 0.6963(2) 0.1169(2) 0.0553 1.0000 Uani . . . . . .
O11 O -0.1286(3) 0.9630(2) 0.21221(17) 0.0389 1.0000 Uani . . . . . .
O10 O 0.1544(3) 0.5763(2) 0.1694(3) 0.0606 1.0000 Uani . . . . . .
O56 O 0.0610(3) 0.5226(2) 0.86224(17) 0.0371 1.0000 Uani . . . . . .
O58 O 0.1504(3) 0.5744(2) 0.77707(18) 0.0447 1.0000 Uani . . . . . .
O59 O 0.2022(3) 0.4361(2) 0.8058(2) 0.0503 1.0000 Uani . . . . . .
O60 O -0.1168(3) 0.8426(2) 0.81023(17) 0.0415 1.0000 Uani . . . . . .
O62 O 0.0511(3) 0.7887(2) 0.77067(17) 0.0359 1.0000 Uani . . . . . .
O63 O -0.0345(4) 0.9229(2) 0.74553(19) 0.0523 1.0000 Uani . . . . . .
C2 C 0.1927(5) 0.8632(4) 0.2822(3) 0.0566 1.0000 Uani . . . . . .
C12 C 0.2665(4) 0.8120(3) 0.1066(2) 0.0298 1.0000 Uani . . . . . .
C13 C 0.3580(3) 0.8213(3) 0.0689(2) 0.0272 1.0000 Uani . . . . . .
C14 C 0.3490(3) 0.8749(3) 0.0071(2) 0.0247 1.0000 Uani . . . . . .
C15 C 0.4445(3) 0.8885(3) -0.0346(2) 0.0237 1.0000 Uani . . . . . .
C17 C 0.6171(3) 0.8946(3) -0.0346(2) 0.0221 1.0000 Uani . . . . . .
C18 C 0.7101(3) 0.8809(3) 0.0071(2) 0.0233 1.0000 Uani . . . . . .
C19 C 0.8149(3) 0.8710(3) -0.0233(2) 0.0256 1.0000 Uani . . . . . .
C20 C 0.8976(3) 0.8591(3) 0.0184(2) 0.0272 1.0000 Uani . . . . . .
C22 C 0.7807(3) 0.8686(3) 0.1176(2) 0.0277 1.0000 Uani . . . . . .
C23 C 0.6944(3) 0.8782(3) 0.0800(2) 0.0260 1.0000 Uani . . . . . .
C24 C 0.6192(3) 0.9255(3) -0.1050(2) 0.0237 1.0000 Uani . . . . . .
C25 C 0.5310(3) 0.9354(3) -0.1428(2) 0.0249 1.0000 Uani . . . . . .
C26 C 0.4435(3) 0.9136(3) -0.1061(2) 0.0251 1.0000 Uani . . . . . .
C27 C 0.5277(3) 0.9723(3) -0.2169(2) 0.0258 1.0000 Uani . . . . . .
C28 C 0.6221(4) 0.9757(3) -0.2580(2) 0.0303 1.0000 Uani . . . . . .
C29 C 0.6170(4) 1.0126(3) -0.3259(2) 0.0321 1.0000 Uani . . . . . .
C30 C 0.5185(4) 1.0467(3) -0.3551(2) 0.0311 1.0000 Uani . . . . . .
C32 C 0.4236(4) 1.1165(3) -0.4561(2) 0.0359 1.0000 Uani . . . . . .
C33 C 0.4547(4) 1.1431(3) -0.5311(2) 0.0375 1.0000 Uani . . . . . .
C34 C 0.3560(4) 1.1833(4) -0.5722(3) 0.0431 1.0000 Uani . . . . . .
C35 C 0.3859(5) 1.2022(4) -0.6503(3) 0.0423 1.0000 Uani . . . . . .
C36 C 0.4349(5) 1.2724(4) -0.6668(3) 0.0539 1.0000 Uani . . . . . .
C37 C 0.4568(8) 1.2909(6) -0.7459(4) 0.0875 1.0000 Uani . . . . . .
C38 C 0.4232(4) 1.0434(3) -0.3149(2) 0.0311 1.0000 Uani . . . . . .
C39 C 0.4297(4) 1.0056(3) -0.2468(2) 0.0288 1.0000 Uani . . . . . .
C40 C 0.2431(3) 0.9171(3) -0.0119(2) 0.0256 1.0000 Uani . . . . . .
C41 C 0.1557(3) 0.9057(3) 0.0297(2) 0.0281 1.0000 Uani . . . . . .
C43 C -0.0471(4) 0.7825(3) 0.3219(2) 0.0380 1.0000 Uani . . . . . .
C44 C -0.0682(4) 0.7311(3) 0.3792(2) 0.0354 1.0000 Uani . . . . . .
C45 C -0.1148(4) 0.6701(3) 0.3704(2) 0.0275 1.0000 Uani . . . . . .
C46 C -0.1390(4) 0.6633(3) 0.3034(2) 0.0309 1.0000 Uani . . . . . .
C47 C -0.1132(4) 0.7164(3) 0.2482(2) 0.0337 1.0000 Uani . . . . . .
C48 C -0.1318(3) 0.6096(3) 0.4310(2) 0.0257 1.0000 Uani . . . . . .
C50 C -0.1284(3) 0.5739(3) 0.5493(2) 0.0265 1.0000 Uani . . . . . .
C51 C -0.1158(3) 0.6005(3) 0.6183(2) 0.0266 1.0000 Uani . . . . . .
C52 C -0.1164(4) 0.5504(3) 0.6812(2) 0.0302 1.0000 Uani . . . . . .
C53 C -0.0992(4) 0.5791(3) 0.7420(2) 0.0320 1.0000 Uani . . . . . .
C65 C -0.2475(4) 0.6945(3) 0.8875(2) 0.0321 1.0000 Uani . . . . . .
C66 C -0.3355(4) 0.6782(3) 0.9238(2) 0.0300 1.0000 Uani . . . . . .
C67 C -0.3311(3) 0.6459(3) 0.9936(2) 0.0271 1.0000 Uani . . . . . .
C68 C -0.4236(3) 0.6221(3) 1.0324(2) 0.0251 1.0000 Uani . . . . . .
C70 C -0.5935(3) 0.6131(3) 1.0271(2) 0.0259 1.0000 Uani . . . . . .
C71 C -0.5959(3) 0.5781(3) 1.0963(2) 0.0260 1.0000 Uani . . . . . .
C72 C -0.5099(3) 0.5669(3) 1.1359(2) 0.0259 1.0000 Uani . . . . . .
C73 C -0.4219(3) 0.5896(3) 1.1021(2) 0.0256 1.0000 Uani . . . . . .
C74 C -0.5165(4) 0.5359(3) 1.2110(2) 0.0311 1.0000 Uani . . . . . .
C75 C -0.6197(4) 0.5581(4) 1.2495(3) 0.0443 1.0000 Uani . . . . . .
C76 C -0.6335(5) 0.5335(4) 1.3188(3) 0.0528 1.0000 Uani . . . . . .
C77 C -0.5479(5) 0.4851(4) 1.3522(3) 0.0484 1.0000 Uani . . . . . .
C79 C -0.4987(5) 0.4031(4) 1.4624(3) 0.0514 1.0000 Uani . . . . . .
C80 C -0.5531(6) 0.3808(4) 1.5307(3) 0.0585 1.0000 Uani . . . . . .
C81 C -0.4898(5) 0.3221(4) 1.5844(3) 0.0553 1.0000 Uani . . . . . .
C82 C -0.5493(5) 0.3048(3) 1.6515(3) 0.0475 1.0000 Uani . . . . . .
C83 C -0.4875(6) 0.2525(5) 1.7094(3) 0.0626 1.0000 Uani . . . . . .
C84 C -0.5506(6) 0.2334(4) 1.7744(3) 0.0627 1.0000 Uani . . . . . .
C85 C -0.4446(5) 0.4605(4) 1.3194(3) 0.0515 1.0000 Uani . . . . . .
C86 C -0.4282(4) 0.4880(3) 1.2460(3) 0.0406 1.0000 Uani . . . . . .
C87 C -0.6887(4) 0.6312(3) 0.9862(2) 0.0271 1.0000 Uani . . . . . .
C88 C -0.7609(4) 0.5856(3) 1.0017(2) 0.0286 1.0000 Uani . . . . . .
C89 C -0.8497(4) 0.6062(3) 0.9637(2) 0.0294 1.0000 Uani . . . . . .
C91 C -0.8019(4) 0.7140(3) 0.8974(3) 0.0365 1.0000 Uani . . . . . .
C92 C -0.7102(4) 0.6961(3) 0.9326(3) 0.0362 1.0000 Uani . . . . . .
C93 C -0.2360(4) 0.6364(3) 1.0242(2) 0.0302 1.0000 Uani . . . . . .
C94 C -0.1503(4) 0.6536(3) 0.9835(2) 0.0317 1.0000 Uani . . . . . .
C95 C -0.0824(4) 0.7024(3) 0.6840(2) 0.0329 1.0000 Uani . . . . . .
C96 C -0.0986(4) 0.6788(3) 0.6212(2) 0.0333 1.0000 Uani . . . . . .
C97 C -0.1427(3) 0.4959(3) 0.5422(2) 0.0258 1.0000 Uani . . . . . .
C98 C -0.1557(3) 0.4745(3) 0.4762(2) 0.0252 1.0000 Uani . . . . . .
C99 C -0.1501(3) 0.5344(3) 0.4201(2) 0.0280 1.0000 Uani . . . . . .
C100 C -0.1737(3) 0.3935(3) 0.4647(2) 0.0280 1.0000 Uani . . . . . .
C101 C -0.1717(4) 0.3704(3) 0.3968(2) 0.0345 1.0000 Uani . . . . . .
C102 C -0.1911(4) 0.2969(3) 0.3831(3) 0.0354 1.0000 Uani . . . . . .
C103 C -0.2143(4) 0.2436(3) 0.4389(3) 0.0326 1.0000 Uani . . . . . .
C105 C -0.2303(4) 0.1457(3) 0.3614(3) 0.0386 1.0000 Uani . . . . . .
C106 C -0.2543(4) 0.0623(3) 0.3660(3) 0.0385 1.0000 Uani . . . . . .
C107 C -0.1689(4) -0.0153(3) 0.3985(3) 0.0399 1.0000 Uani . . . . . .
C108 C -0.1613(4) -0.0154(3) 0.4765(3) 0.0424 1.0000 Uani . . . . . .
C109 C -0.0813(5) -0.0979(4) 0.5064(3) 0.0475 1.0000 Uani . . . . . .
C110 C -0.0708(5) -0.0948(4) 0.5835(3) 0.0514 1.0000 Uani . . . . . .
C111 C -0.2152(4) 0.2642(3) 0.5074(2) 0.0352 1.0000 Uani . . . . . .
C112 C -0.1949(4) 0.3375(3) 0.5195(2) 0.0345 1.0000 Uani . . . . . .
H121 H 0.2754 0.7739 0.1478 0.0357 1.0000 Uiso R . . . . .
H131 H 0.4275 0.7913 0.0847 0.0327 1.0000 Uiso R . . . . .
H191 H 0.8296 0.8726 -0.0728 0.0308 1.0000 Uiso R . . . . .
H201 H 0.9690 0.8506 -0.0036 0.0327 1.0000 Uiso R . . . . .
H221 H 0.7679 0.8690 0.1672 0.0332 1.0000 Uiso R . . . . .
H231 H 0.6248 0.8830 0.1035 0.0313 1.0000 Uiso R . . . . .
H241 H 0.6803 0.9398 -0.1271 0.0284 1.0000 Uiso R . . . . .
H261 H 0.3835 0.9159 -0.1301 0.0302 1.0000 Uiso R . . . . .
H281 H 0.6903 0.9524 -0.2389 0.0364 1.0000 Uiso R . . . . .
H291 H 0.6818 1.0146 -0.3530 0.0385 1.0000 Uiso R . . . . .
H321 H 0.3762 1.1652 -0.4331 0.0431 1.0000 Uiso R . . . . .
H322 H 0.3887 1.0744 -0.4549 0.0431 1.0000 Uiso R . . . . .
H331 H 0.4912 1.1839 -0.5311 0.0450 1.0000 Uiso R . . . . .
H332 H 0.5020 1.0936 -0.5531 0.0450 1.0000 Uiso R . . . . .
H341 H 0.3126 1.2360 -0.5529 0.0517 1.0000 Uiso R . . . . .
H342 H 0.3154 1.1448 -0.5678 0.0517 1.0000 Uiso R . . . . .
H351 H 0.3216 1.2180 -0.6736 0.0507 1.0000 Uiso R . . . . .
H352 H 0.4366 1.1508 -0.6677 0.0507 1.0000 Uiso R . . . . .
H361 H 0.3864 1.3235 -0.6476 0.0647 1.0000 Uiso R . . . . .
H362 H 0.5017 1.2556 -0.6462 0.0647 1.0000 Uiso R . . . . .
H371 H 0.4878 1.3357 -0.7541 0.1049 1.0000 Uiso R . . . . .
H372 H 0.3904 1.3081 -0.7670 0.1049 1.0000 Uiso R . . . . .
H373 H 0.5057 1.2402 -0.7656 0.1049 1.0000 Uiso R . . . . .
H381 H 0.3550 1.0668 -0.3339 0.0373 1.0000 Uiso R . . . . .
H391 H 0.3652 1.0025 -0.2199 0.0346 1.0000 Uiso R . . . . .
H401 H 0.2320 0.9538 -0.0538 0.0307 1.0000 Uiso R . . . . .
H411 H 0.0849 0.9363 0.0161 0.0338 1.0000 Uiso R . . . . .
H431 H -0.0164 0.8251 0.3290 0.0456 1.0000 Uiso R . . . . .
H441 H -0.0509 0.7376 0.4242 0.0425 1.0000 Uiso R . . . . .
H461 H -0.1727 0.6229 0.2957 0.0371 1.0000 Uiso R . . . . .
H471 H -0.1284 0.7105 0.2025 0.0405 1.0000 Uiso R . . . . .
H521 H -0.1285 0.4968 0.6823 0.0363 1.0000 Uiso R . . . . .
H531 H -0.0999 0.5438 0.7844 0.0384 1.0000 Uiso R . . . . .
H651 H -0.2531 0.7169 0.8401 0.0385 1.0000 Uiso R . . . . .
H661 H -0.3998 0.6889 0.9014 0.0360 1.0000 Uiso R . . . . .
H711 H -0.6566 0.5618 1.1165 0.0312 1.0000 Uiso R . . . . .
H731 H -0.3608 0.5829 1.1267 0.0307 1.0000 Uiso R . . . . .
H751 H -0.6817 0.5915 1.2262 0.0531 1.0000 Uiso R . . . . .
H761 H -0.7040 0.5507 1.3432 0.0633 1.0000 Uiso R . . . . .
H791 H -0.4441 0.4258 1.4705 0.0616 1.0000 Uiso R . . . . .
H792 H -0.4664 0.3527 1.4374 0.0616 1.0000 Uiso R . . . . .
H801 H -0.5906 0.4336 1.5515 0.0701 1.0000 Uiso R . . . . .
H802 H -0.6042 0.3558 1.5201 0.0701 1.0000 Uiso R . . . . .
H811 H -0.4375 0.3459 1.5949 0.0663 1.0000 Uiso R . . . . .
H812 H -0.4538 0.2684 1.5648 0.0663 1.0000 Uiso R . . . . .
H821 H -0.5910 0.3592 1.6685 0.0570 1.0000 Uiso R . . . . .
H822 H -0.5967 0.2761 1.6412 0.0570 1.0000 Uiso R . . . . .
H831 H -0.4427 0.2823 1.7216 0.0751 1.0000 Uiso R . . . . .
H832 H -0.4432 0.1989 1.6921 0.0751 1.0000 Uiso R . . . . .
H841 H -0.5022 0.1997 1.8074 0.0753 1.0000 Uiso R . . . . .
H842 H -0.5949 0.2859 1.7935 0.0753 1.0000 Uiso R . . . . .
H843 H -0.5954 0.2025 1.7640 0.0753 1.0000 Uiso R . . . . .
H851 H -0.3848 0.4260 1.3443 0.0618 1.0000 Uiso R . . . . .
H861 H -0.3571 0.4731 1.2224 0.0487 1.0000 Uiso R . . . . .
H881 H -0.7495 0.5408 1.0382 0.0343 1.0000 Uiso R . . . . .
H891 H -0.8978 0.5737 0.9747 0.0353 1.0000 Uiso R . . . . .
H911 H -0.8159 0.7595 0.8616 0.0438 1.0000 Uiso R . . . . .
H921 H -0.6620 0.7283 0.9200 0.0434 1.0000 Uiso R . . . . .
H931 H -0.2305 0.6183 1.0725 0.0362 1.0000 Uiso R . . . . .
H941 H -0.0861 0.6460 1.0050 0.0380 1.0000 Uiso R . . . . .
H951 H -0.0712 0.7562 0.6847 0.0395 1.0000 Uiso R . . . . .
H961 H -0.0982 0.7157 0.5799 0.0400 1.0000 Uiso R . . . . .
H971 H -0.1438 0.4570 0.5821 0.0309 1.0000 Uiso R . . . . .
H991 H -0.1590 0.5235 0.3743 0.0336 1.0000 Uiso R . . . . .
H1011 H -0.1562 0.4069 0.3583 0.0414 1.0000 Uiso R . . . . .
H1021 H -0.1887 0.2832 0.3362 0.0425 1.0000 Uiso R . . . . .
H1051 H -0.2812 0.1888 0.3346 0.0464 1.0000 Uiso R . . . . .
H1052 H -0.1589 0.1376 0.3397 0.0464 1.0000 Uiso R . . . . .
H1061 H -0.3217 0.0698 0.3934 0.0462 1.0000 Uiso R . . . . .
H1062 H -0.2602 0.0502 0.3199 0.0462 1.0000 Uiso R . . . . .
H1071 H -0.1848 -0.0655 0.3911 0.0479 1.0000 Uiso R . . . . .
H1072 H -0.1001 -0.0179 0.3749 0.0479 1.0000 Uiso R . . . . .
H1081 H -0.2312 -0.0085 0.5004 0.0509 1.0000 Uiso R . . . . .
H1082 H -0.1390 0.0316 0.4840 0.0509 1.0000 Uiso R . . . . .
H1091 H -0.1055 -0.1447 0.5011 0.0570 1.0000 Uiso R . . . . .
H1092 H -0.0121 -0.1064 0.4811 0.0570 1.0000 Uiso R . . . . .
H1101 H -0.0201 -0.1475 0.6001 0.0616 1.0000 Uiso R . . . . .
H1102 H -0.1396 -0.0867 0.6094 0.0616 1.0000 Uiso R . . . . .
H1103 H -0.0462 -0.0484 0.5894 0.0616 1.0000 Uiso R . . . . .
H1111 H -0.2298 0.2272 0.5458 0.0422 1.0000 Uiso R . . . . .
H1121 H -0.1955 0.3503 0.5664 0.0414 1.0000 Uiso R . . . . .
H21 H 0.1952 0.9052 0.3113 0.0679 1.0000 Uiso R . . . . .
H22 H 0.2548 0.8502 0.2490 0.0679 1.0000 Uiso R . . . . .
H23 H 0.1920 0.8123 0.3101 0.0679 1.0000 Uiso R . . . . .
H1 H 0.1043 0.9448 0.2241 0.0464 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.051182(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 . N3 1_455 2.340(3) yes
Cd1 . N1 . 2.316(3) yes
Cd1 . N4 . 2.359(4) yes
Cd1 . O1 . 2.428(3) yes
Cd1 . O6 . 2.754(4) yes
Cd1 . O7 . 2.518(4) yes
Cd1 . O9 . 2.541(4) yes
Cd1 . O11 . 2.421(3) yes
Cd2 . N9 1_655 2.313(4) yes
Cd2 . N6 . 2.347(3) yes
Cd2 . N7 . 2.302(4) yes
Cd2 . O56 . 2.458(3) yes
Cd2 . O58 . 2.455(4) yes
Cd2 . O60 . 2.626(4) yes
Cd2 . O62 . 2.361(3) yes
N1 . C12 . 1.338(6) yes
N1 . C41 . 1.350(5) yes
N2 . C15 . 1.346(5) yes
N2 . C17 . 1.343(5) yes
N3 . C20 . 1.337(6) yes
N3 . C22 . 1.343(5) yes
N4 . C43 . 1.346(6) yes
N4 . C47 . 1.349(6) yes
N5 . C48 . 1.332(5) yes
N5 . C50 . 1.346(5) yes
N6 . C53 . 1.331(6) yes
N6 . C95 . 1.339(6) yes
N7 . C65 . 1.347(6) yes
N7 . C94 . 1.346(6) yes
N8 . C68 . 1.345(5) yes
N8 . C70 . 1.339(6) yes
N9 . C89 . 1.348(6) yes
N9 . C91 . 1.349(6) yes
N10 . O12 . 1.224(5) yes
N10 . O6 . 1.265(5) yes
N10 . O11 . 1.260(5) yes
N11 . O7 . 1.256(7) yes
N11 . O9 . 1.263(6) yes
N11 . O10 . 1.246(6) yes
N12 . O60 . 1.249(5) yes
N12 . O62 . 1.268(5) yes
N12 . O63 . 1.229(5) yes
N13 . O56 . 1.270(5) yes
N13 . O58 . 1.264(6) yes
N13 . O59 . 1.230(5) yes
O1 . C2 . 1.411(6) yes
O1 . H1 . 0.900 no
O2 . C30 . 1.364(5) yes
O2 . C32 . 1.442(6) yes
O5 . C103 . 1.353(6) yes
O5 . C105 . 1.452(6) yes
O8 . C77 . 1.407(7) yes
O8 . C79 . 1.380(7) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H23 . 0.950 no
C12 . C13 . 1.371(6) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.396(6) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.473(6) yes
C14 . C40 . 1.403(6) yes
C15 . C26 . 1.396(6) yes
C17 . C18 . 1.486(5) yes
C17 . C24 . 1.396(6) yes
C18 . C19 . 1.390(6) yes
C18 . C23 . 1.394(6) yes
C19 . C20 . 1.379(6) yes
C19 . H191 . 0.950 no
C20 . H201 . 0.950 no
C22 . C23 . 1.376(6) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.398(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.404(6) yes
C25 . C27 . 1.492(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.399(6) yes
C27 . C39 . 1.388(6) yes
C28 . C29 . 1.383(6) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.388(6) yes
C29 . H291 . 0.950 no
C30 . C38 . 1.401(6) yes
C32 . C33 . 1.512(7) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.519(7) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.532(7) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.495(8) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . C37 . 1.533(9) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . C39 . 1.391(6) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C40 . C41 . 1.372(6) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.950 no
C43 . C44 . 1.377(7) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.378(6) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.394(6) yes
C45 . C48 . 1.497(6) yes
C46 . C47 . 1.387(6) yes
C46 . H461 . 0.950 no
C47 . H471 . 0.950 no
C48 . C99 . 1.385(6) yes
C50 . C51 . 1.493(6) yes
C50 . C97 . 1.387(6) yes
C51 . C52 . 1.391(6) yes
C51 . C96 . 1.393(6) yes
C52 . C53 . 1.382(6) yes
C52 . H521 . 0.950 no
C53 . H531 . 0.950 no
C65 . C66 . 1.366(6) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.392(6) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.491(6) yes
C67 . C93 . 1.401(6) yes
C68 . C73 . 1.391(6) yes
C70 . C71 . 1.396(6) yes
C70 . C87 . 1.489(6) yes
C71 . C72 . 1.391(6) yes
C71 . H711 . 0.950 no
C72 . C73 . 1.398(6) yes
C72 . C74 . 1.485(6) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.412(7) yes
C74 . C86 . 1.371(7) yes
C75 . C76 . 1.361(8) yes
C75 . H751 . 0.950 no
C76 . C77 . 1.334(9) yes
C76 . H761 . 0.950 no
C77 . C85 . 1.369(8) yes
C79 . C80 . 1.489(8) yes
C79 . H791 . 0.950 no
C79 . H792 . 0.950 no
C80 . C81 . 1.468(8) yes
C80 . H801 . 0.950 no
C80 . H802 . 0.950 no
C81 . C82 . 1.477(8) yes
C81 . H811 . 0.950 no
C81 . H812 . 0.950 no
C82 . C83 . 1.481(8) yes
C82 . H821 . 0.950 no
C82 . H822 . 0.950 no
C83 . C84 . 1.478(9) yes
C83 . H831 . 0.950 no
C83 . H832 . 0.950 no
C84 . H841 . 0.950 no
C84 . H842 . 0.950 no
C84 . H843 . 0.950 no
C85 . C86 . 1.451(8) yes
C85 . H851 . 0.950 no
C86 . H861 . 0.950 no
C87 . C88 . 1.385(6) yes
C87 . C92 . 1.386(6) yes
C88 . C89 . 1.379(6) yes
C88 . H881 . 0.950 no
C89 . H891 . 0.950 no
C91 . C92 . 1.384(6) yes
C91 . H911 . 0.950 no
C92 . H921 . 0.950 no
C93 . C94 . 1.381(6) yes
C93 . H931 . 0.950 no
C94 . H941 . 0.950 no
C95 . C96 . 1.374(6) yes
C95 . H951 . 0.950 no
C96 . H961 . 0.950 no
C97 . C98 . 1.402(6) yes
C97 . H971 . 0.950 no
C98 . C99 . 1.396(6) yes
C98 . C100 . 1.480(6) yes
C99 . H991 . 0.950 no
C100 . C101 . 1.398(6) yes
C100 . C112 . 1.391(6) yes
C101 . C102 . 1.380(7) yes
C101 . H1011 . 0.950 no
C102 . C103 . 1.385(7) yes
C102 . H1021 . 0.950 no
C103 . C111 . 1.398(7) yes
C105 . C106 . 1.505(7) yes
C105 . H1051 . 0.950 no
C105 . H1052 . 0.950 no
C106 . C107 . 1.524(7) yes
C106 . H1061 . 0.950 no
C106 . H1062 . 0.950 no
C107 . C108 . 1.518(7) yes
C107 . H1071 . 0.950 no
C107 . H1072 . 0.950 no
C108 . C109 . 1.517(7) yes
C108 . H1081 . 0.950 no
C108 . H1082 . 0.950 no
C109 . C110 . 1.519(8) yes
C109 . H1091 . 0.950 no
C109 . H1092 . 0.950 no
C110 . H1101 . 0.950 no
C110 . H1102 . 0.950 no
C110 . H1103 . 0.950 no
C111 . C112 . 1.375(7) yes
C111 . H1111 . 0.950 no
C112 . H1121 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 1_455 Cd1 . N1 . 104.91(12) yes
N3 1_455 Cd1 . N4 . 93.72(13) yes
N1 . Cd1 . N4 . 152.67(13) yes
N3 1_455 Cd1 . O1 . 152.72(12) yes
N1 . Cd1 . O1 . 82.98(12) yes
N4 . Cd1 . O1 . 89.55(12) yes
N3 1_455 Cd1 . O6 . 78.46(11) yes
N1 . Cd1 . O6 . 78.54(11) yes
N4 . Cd1 . O6 . 125.51(12) yes
O1 . Cd1 . O6 . 77.64(11) yes
N3 1_455 Cd1 . O7 . 123.54(14) yes
N1 . Cd1 . O7 . 81.99(12) yes
N4 . Cd1 . O7 . 71.00(13) yes
O1 . Cd1 . O7 . 83.08(13) yes
O6 . Cd1 . O7 . 154.02(11) yes
N3 1_455 Cd1 . O9 . 73.47(13) yes
N1 . Cd1 . O9 . 86.69(13) yes
N4 . Cd1 . O9 . 79.55(13) yes
O1 . Cd1 . O9 . 133.64(13) yes
O6 . Cd1 . O9 . 143.59(12) yes
N3 1_455 Cd1 . O11 . 79.94(12) yes
N1 . Cd1 . O11 . 125.58(12) yes
N4 . Cd1 . O11 . 76.75(12) yes
O1 . Cd1 . O11 . 74.47(12) yes
O6 . Cd1 . O11 . 48.76(10) yes
O7 . Cd1 . O9 . 50.70(14) yes
O7 . Cd1 . O11 . 140.58(12) yes
O9 . Cd1 . O11 . 142.85(13) yes
N9 1_655 Cd2 . N6 . 158.86(13) yes
N9 1_655 Cd2 . N7 . 103.53(13) yes
N6 . Cd2 . N7 . 92.16(13) yes
N9 1_655 Cd2 . O56 . 81.64(12) yes
N6 . Cd2 . O56 . 85.29(11) yes
N7 . Cd2 . O56 . 86.60(12) yes
N9 1_655 Cd2 . O58 . 81.58(13) yes
N6 . Cd2 . O58 . 77.28(12) yes
N7 . Cd2 . O58 . 137.89(13) yes
O56 . Cd2 . O58 . 52.34(12) yes
N9 1_655 Cd2 . O60 . 110.25(12) yes
N6 . Cd2 . O60 . 85.12(12) yes
N7 . Cd2 . O60 . 83.96(12) yes
O56 . Cd2 . O60 . 166.27(11) yes
O58 . Cd2 . O60 . 134.19(11) yes
N9 1_655 Cd2 . O62 . 87.59(12) yes
N6 . Cd2 . O62 . 91.62(12) yes
N7 . Cd2 . O62 . 134.08(12) yes
O56 . Cd2 . O62 . 139.33(12) yes
O58 . Cd2 . O62 . 87.39(12) yes
O60 . Cd2 . O62 . 50.84(11) yes
Cd1 . N1 . C12 . 120.9(3) yes
Cd1 . N1 . C41 . 122.5(3) yes
C12 . N1 . C41 . 116.4(4) yes
C15 . N2 . C17 . 117.7(3) yes
Cd1 1_655 N3 . C20 . 125.5(3) yes
Cd1 1_655 N3 . C22 . 117.7(3) yes
C20 . N3 . C22 . 116.8(4) yes
Cd1 . N4 . C43 . 117.9(3) yes
Cd1 . N4 . C47 . 123.8(3) yes
C43 . N4 . C47 . 116.5(4) yes
C48 . N5 . C50 . 117.9(4) yes
Cd2 . N6 . C53 . 121.3(3) yes
Cd2 . N6 . C95 . 119.3(3) yes
C53 . N6 . C95 . 117.2(4) yes
Cd2 . N7 . C65 . 117.5(3) yes
Cd2 . N7 . C94 . 125.0(3) yes
C65 . N7 . C94 . 116.5(4) yes
C68 . N8 . C70 . 118.0(4) yes
Cd2 1_455 N9 . C89 . 120.1(3) yes
Cd2 1_455 N9 . C91 . 122.4(3) yes
C89 . N9 . C91 . 116.4(4) yes
O12 . N10 . O6 . 122.3(4) yes
O12 . N10 . O11 . 120.4(4) yes
O6 . N10 . O11 . 117.3(4) yes
O7 . N11 . O9 . 118.6(4) yes
O7 . N11 . O10 . 120.0(5) yes
O9 . N11 . O10 . 121.4(5) yes
O60 . N12 . O62 . 117.7(4) yes
O60 . N12 . O63 . 123.2(4) yes
O62 . N12 . O63 . 119.1(4) yes
O56 . N13 . O58 . 117.5(4) yes
O56 . N13 . O59 . 120.5(4) yes
O58 . N13 . O59 . 121.9(4) yes
Cd1 . O1 . C2 . 135.8(3) yes
Cd1 . O1 . H1 . 102.5 no
C2 . O1 . H1 . 102.5 no
C30 . O2 . C32 . 118.4(4) yes
C103 . O5 . C105 . 117.3(4) yes
Cd1 . O6 . N10 . 88.3(3) yes
Cd1 . O7 . N11 . 95.6(3) yes
C77 . O8 . C79 . 120.9(5) yes
Cd1 . O9 . N11 . 94.3(3) yes
Cd1 . O11 . N10 . 104.5(3) yes
Cd2 . O56 . N13 . 94.9(3) yes
Cd2 . O58 . N13 . 95.2(3) yes
Cd2 . O60 . N12 . 89.6(3) yes
Cd2 . O62 . N12 . 101.9(2) yes
O1 . C2 . H21 . 109.5 no
O1 . C2 . H22 . 109.5 no
H21 . C2 . H22 . 109.5 no
O1 . C2 . H23 . 109.5 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
N1 . C12 . C13 . 124.1(4) yes
N1 . C12 . H121 . 118.0 no
C13 . C12 . H121 . 118.0 no
C12 . C13 . C14 . 120.0(4) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 122.1(4) yes
C13 . C14 . C40 . 116.0(4) yes
C15 . C14 . C40 . 121.8(4) yes
C14 . C15 . N2 . 116.0(4) yes
C14 . C15 . C26 . 121.5(4) yes
N2 . C15 . C26 . 122.5(4) yes
N2 . C17 . C18 . 115.3(3) yes
N2 . C17 . C24 . 123.1(4) yes
C18 . C17 . C24 . 121.6(4) yes
C17 . C18 . C19 . 122.9(4) yes
C17 . C18 . C23 . 120.2(4) yes
C19 . C18 . C23 . 116.9(4) yes
C18 . C19 . C20 . 120.1(4) yes
C18 . C19 . H191 . 120.0 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . N3 . 123.1(4) yes
C19 . C20 . H201 . 118.4 no
N3 . C20 . H201 . 118.4 no
N3 . C22 . C23 . 123.7(4) yes
N3 . C22 . H221 . 118.1 no
C23 . C22 . H221 . 118.1 no
C18 . C23 . C22 . 119.3(4) yes
C18 . C23 . H231 . 120.3 no
C22 . C23 . H231 . 120.3 no
C17 . C24 . C25 . 119.8(4) yes
C17 . C24 . H241 . 120.1 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 116.6(4) yes
C24 . C25 . C27 . 121.4(4) yes
C26 . C25 . C27 . 121.9(4) yes
C25 . C26 . C15 . 120.1(4) yes
C25 . C26 . H261 . 119.9 no
C15 . C26 . H261 . 119.9 no
C25 . C27 . C28 . 121.4(4) yes
C25 . C27 . C39 . 120.4(4) yes
C28 . C27 . C39 . 118.1(4) yes
C27 . C28 . C29 . 120.6(4) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 119.7 no
C28 . C29 . C30 . 120.9(4) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 119.6 no
C29 . C30 . O2 . 115.8(4) yes
C29 . C30 . C38 . 119.2(4) yes
O2 . C30 . C38 . 124.9(4) yes
O2 . C32 . C33 . 106.6(4) yes
O2 . C32 . H321 . 110.2 no
C33 . C32 . H321 . 110.2 no
O2 . C32 . H322 . 110.2 no
C33 . C32 . H322 . 110.2 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 111.9(4) yes
C32 . C33 . H331 . 108.9 no
C34 . C33 . H331 . 108.9 no
C32 . C33 . H332 . 108.9 no
C34 . C33 . H332 . 108.9 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 113.0(4) yes
C33 . C34 . H341 . 108.6 no
C35 . C34 . H341 . 108.6 no
C33 . C34 . H342 . 108.6 no
C35 . C34 . H342 . 108.6 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 115.2(5) yes
C34 . C35 . H351 . 108.0 no
C36 . C35 . H351 . 108.0 no
C34 . C35 . H352 . 108.0 no
C36 . C35 . H352 . 108.0 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C37 . 112.2(5) yes
C35 . C36 . H361 . 108.8 no
C37 . C36 . H361 . 108.8 no
C35 . C36 . H362 . 108.8 no
C37 . C36 . H362 . 108.8 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . H371 . 109.5 no
C36 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C30 . C38 . C39 . 119.2(4) yes
C30 . C38 . H381 . 120.4 no
C39 . C38 . H381 . 120.4 no
C38 . C39 . C27 . 121.9(4) yes
C38 . C39 . H391 . 119.1 no
C27 . C39 . H391 . 119.1 no
C14 . C40 . C41 . 120.3(4) yes
C14 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 119.8 no
C40 . C41 . N1 . 123.2(4) yes
C40 . C41 . H411 . 118.4 no
N1 . C41 . H411 . 118.4 no
N4 . C43 . C44 . 124.0(4) yes
N4 . C43 . H431 . 118.0 no
C44 . C43 . H431 . 118.0 no
C43 . C44 . C45 . 119.1(4) yes
C43 . C44 . H441 . 120.4 no
C45 . C44 . H441 . 120.4 no
C44 . C45 . C46 . 118.2(4) yes
C44 . C45 . C48 . 120.1(4) yes
C46 . C45 . C48 . 121.6(4) yes
C45 . C46 . C47 . 119.0(4) yes
C45 . C46 . H461 . 120.5 no
C47 . C46 . H461 . 120.5 no
C46 . C47 . N4 . 123.1(4) yes
C46 . C47 . H471 . 118.4 no
N4 . C47 . H471 . 118.4 no
C45 . C48 . N5 . 116.2(4) yes
C45 . C48 . C99 . 120.7(4) yes
N5 . C48 . C99 . 122.9(4) yes
N5 . C50 . C51 . 115.1(4) yes
N5 . C50 . C97 . 122.5(4) yes
C51 . C50 . C97 . 122.4(4) yes
C50 . C51 . C52 . 124.1(4) yes
C50 . C51 . C96 . 119.2(4) yes
C52 . C51 . C96 . 116.6(4) yes
C51 . C52 . C53 . 119.7(4) yes
C51 . C52 . H521 . 120.1 no
C53 . C52 . H521 . 120.1 no
C52 . C53 . N6 . 123.3(4) yes
C52 . C53 . H531 . 118.4 no
N6 . C53 . H531 . 118.4 no
N7 . C65 . C66 . 123.7(4) yes
N7 . C65 . H651 . 118.1 no
C66 . C65 . H651 . 118.1 no
C65 . C66 . C67 . 120.0(4) yes
C65 . C66 . H661 . 120.0 no
C67 . C66 . H661 . 120.0 no
C66 . C67 . C68 . 120.6(4) yes
C66 . C67 . C93 . 116.7(4) yes
C68 . C67 . C93 . 122.6(4) yes
C67 . C68 . N8 . 115.3(4) yes
C67 . C68 . C73 . 122.1(4) yes
N8 . C68 . C73 . 122.6(4) yes
N8 . C70 . C71 . 122.4(4) yes
N8 . C70 . C87 . 117.0(4) yes
C71 . C70 . C87 . 120.6(4) yes
C70 . C71 . C72 . 120.3(4) yes
C70 . C71 . H711 . 119.8 no
C72 . C71 . H711 . 119.8 no
C71 . C72 . C73 . 116.7(4) yes
C71 . C72 . C74 . 120.1(4) yes
C73 . C72 . C74 . 123.2(4) yes
C72 . C73 . C68 . 120.0(4) yes
C72 . C73 . H731 . 120.0 no
C68 . C73 . H731 . 120.0 no
C72 . C74 . C75 . 118.2(4) yes
C72 . C74 . C86 . 124.1(4) yes
C75 . C74 . C86 . 117.7(5) yes
C74 . C75 . C76 . 122.4(5) yes
C74 . C75 . H751 . 118.8 no
C76 . C75 . H751 . 118.8 no
C75 . C76 . C77 . 119.9(6) yes
C75 . C76 . H761 . 120.1 no
C77 . C76 . H761 . 120.1 no
O8 . C77 . C76 . 113.7(5) yes
O8 . C77 . C85 . 124.3(6) yes
C76 . C77 . C85 . 122.0(5) yes
O8 . C79 . C80 . 109.7(5) yes
O8 . C79 . H791 . 109.4 no
C80 . C79 . H791 . 109.4 no
O8 . C79 . H792 . 109.4 no
C80 . C79 . H792 . 109.4 no
H791 . C79 . H792 . 109.5 no
C79 . C80 . C81 . 120.9(6) yes
C79 . C80 . H801 . 106.6 no
C81 . C80 . H801 . 106.6 no
C79 . C80 . H802 . 106.5 no
C81 . C80 . H802 . 106.5 no
H801 . C80 . H802 . 109.5 no
C80 . C81 . C82 . 117.7(6) yes
C80 . C81 . H811 . 107.4 no
C82 . C81 . H811 . 107.4 no
C80 . C81 . H812 . 107.4 no
C82 . C81 . H812 . 107.4 no
H811 . C81 . H812 . 109.5 no
C81 . C82 . C83 . 119.3(6) yes
C81 . C82 . H821 . 107.0 no
C83 . C82 . H821 . 107.0 no
C81 . C82 . H822 . 107.0 no
C83 . C82 . H822 . 107.0 no
H821 . C82 . H822 . 109.5 no
C82 . C83 . C84 . 117.4(6) yes
C82 . C83 . H831 . 107.4 no
C84 . C83 . H831 . 107.4 no
C82 . C83 . H832 . 107.4 no
C84 . C83 . H832 . 107.4 no
H831 . C83 . H832 . 109.5 no
C83 . C84 . H841 . 109.5 no
C83 . C84 . H842 . 109.5 no
H841 . C84 . H842 . 109.5 no
C83 . C84 . H843 . 109.5 no
H841 . C84 . H843 . 109.5 no
H842 . C84 . H843 . 109.5 no
C77 . C85 . C86 . 118.8(5) yes
C77 . C85 . H851 . 120.6 no
C86 . C85 . H851 . 120.6 no
C85 . C86 . C74 . 119.2(5) yes
C85 . C86 . H861 . 120.4 no
C74 . C86 . H861 . 120.4 no
C70 . C87 . C88 . 121.2(4) yes
C70 . C87 . C92 . 121.2(4) yes
C88 . C87 . C92 . 117.6(4) yes
C87 . C88 . C89 . 119.2(4) yes
C87 . C88 . H881 . 120.4 no
C89 . C88 . H881 . 120.4 no
C88 . C89 . N9 . 124.0(4) yes
C88 . C89 . H891 . 118.0 no
N9 . C89 . H891 . 118.0 no
N9 . C91 . C92 . 122.9(4) yes
N9 . C91 . H911 . 118.5 no
C92 . C91 . H911 . 118.5 no
C87 . C92 . C91 . 119.9(4) yes
C87 . C92 . H921 . 120.0 no
C91 . C92 . H921 . 120.0 no
C67 . C93 . C94 . 119.4(4) yes
C67 . C93 . H931 . 120.3 no
C94 . C93 . H931 . 120.3 no
C93 . C94 . N7 . 123.4(4) yes
C93 . C94 . H941 . 118.3 no
N7 . C94 . H941 . 118.3 no
N6 . C95 . C96 . 123.3(4) yes
N6 . C95 . H951 . 118.4 no
C96 . C95 . H951 . 118.4 no
C51 . C96 . C95 . 119.9(4) yes
C51 . C96 . H961 . 120.1 no
C95 . C96 . H961 . 120.1 no
C50 . C97 . C98 . 120.2(4) yes
C50 . C97 . H971 . 119.9 no
C98 . C97 . H971 . 119.9 no
C97 . C98 . C99 . 116.1(4) yes
C97 . C98 . C100 . 123.4(4) yes
C99 . C98 . C100 . 120.4(4) yes
C98 . C99 . C48 . 120.3(4) yes
C98 . C99 . H991 . 119.9 no
C48 . C99 . H991 . 119.9 no
C98 . C100 . C101 . 120.7(4) yes
C98 . C100 . C112 . 122.6(4) yes
C101 . C100 . C112 . 116.7(4) yes
C100 . C101 . C102 . 123.0(4) yes
C100 . C101 . H1011 . 118.5 no
C102 . C101 . H1011 . 118.5 no
C101 . C102 . C103 . 118.8(4) yes
C101 . C102 . H1021 . 120.6 no
C103 . C102 . H1021 . 120.6 no
C102 . C103 . O5 . 124.0(4) yes
C102 . C103 . C111 . 119.5(4) yes
O5 . C103 . C111 . 116.4(4) yes
O5 . C105 . C106 . 108.4(4) yes
O5 . C105 . H1051 . 109.7 no
C106 . C105 . H1051 . 109.7 no
O5 . C105 . H1052 . 109.7 no
C106 . C105 . H1052 . 109.7 no
H1051 . C105 . H1052 . 109.5 no
C105 . C106 . C107 . 114.9(4) yes
C105 . C106 . H1061 . 108.1 no
C107 . C106 . H1061 . 108.1 no
C105 . C106 . H1062 . 108.1 no
C107 . C106 . H1062 . 108.1 no
H1061 . C106 . H1062 . 109.5 no
C106 . C107 . C108 . 116.1(4) yes
C106 . C107 . H1071 . 107.8 no
C108 . C107 . H1071 . 107.8 no
C106 . C107 . H1072 . 107.8 no
C108 . C107 . H1072 . 107.8 no
H1071 . C107 . H1072 . 109.5 no
C107 . C108 . C109 . 113.2(5) yes
C107 . C108 . H1081 . 108.5 no
C109 . C108 . H1081 . 108.5 no
C107 . C108 . H1082 . 108.5 no
C109 . C108 . H1082 . 108.5 no
H1081 . C108 . H1082 . 109.5 no
C108 . C109 . C110 . 112.3(5) yes
C108 . C109 . H1091 . 108.8 no
C110 . C109 . H1091 . 108.8 no
C108 . C109 . H1092 . 108.8 no
C110 . C109 . H1092 . 108.8 no
H1091 . C109 . H1092 . 109.5 no
C109 . C110 . H1101 . 109.5 no
C109 . C110 . H1102 . 109.5 no
H1101 . C110 . H1102 . 109.5 no
C109 . C110 . H1103 . 109.5 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
C103 . C111 . C112 . 120.4(4) yes
C103 . C111 . H1111 . 119.8 no
C112 . C111 . H1111 . 119.8 no
C100 . C112 . C111 . 121.5(4) yes
C100 . C112 . H1121 . 119.2 no
C111 . C112 . H1121 . 119.2 no


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

data_JMK98_6_123K
_database_code_depnum_ccdc_archive 'CCDC 1402483'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_audit_creation_date             2014-11-26
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'jmk90_6_123k_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        M.Klein


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.007 0.000 0.000 491 157 ' '
2 -0.011 0.500 0.000 538 182 ' '
3 0.027 0.500 0.500 491 157 ' '
4 -0.047 1.000 0.500 538 182 ' '
_platon_squeeze_details          
;
This equates to 170 e- per 2Cd atoms which corresponds to 3 CHCl3 molecules per
2Cd atoms.
;


# start Validation Reply Form

_vrf_CHEMW03_JMK98_6_123K        
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
 calculated from the _atom_site* data lies outside
the range 0.90 <> 1.10
From the CIF: _cell_formula_units_Z 4
From the CIF: _chemical_formula_weight 1933.30
TEST: Calculate formula weight from _atom_site_*
Calculated formula weight 1575.19

RESPONSE: SQUEEZE procedure has been used to treat the solvent region [see above
for details] 3CHCl3 molecules per 2Cd atoms were added to the formula. ALL the
other formulae have been modified to keep this result in account.
;


_vrf_PLAT051_JMK98_6_123K        
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 36.94 %

RESPONSE: SQUEEZE procedure has been used to treat the solvent region [see above
for details] 3CHCl3 molecules per 2Cd atoms were added to the formula. ALL the
other formulae have been modified to keep this result in account.
;


_vrf_PLAT201_JMK98_6_123K        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 13 Report

RESPONSE: Two of the tails of the ligands had to refined isotropically. Some C-C
distances and one C-O-C angle in such chains had also to be restrained to
chemically reasonable values.
;


_vrf_PLAT974_JMK98_6_123K        
;
PROBLEM: Check Calcd Negative Residual Density on Cd1 -4.02 eA-3
         Check Calcd Negative Residual Density on Cd2 -3.89 eA-3

RESPONSE: This kind of problem are not uncommon with the use of Cu radiation
and heavy metals such Cd. Cd was the ONLY metal used during ALL the synthetic
steps. Attempts to replace Cd atoms with some lighter ones in the refinement 
only make things MUCH worse.
;


_vrf_PLAT041_JMK98_6_123K        
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check

RESPONSE: SQUEEZE procedure has been used to treat the solvent region [see above
for details] 3CHCl3 molecules per 2Cd atoms were added to the formula. ALL the
other formulae have been modified to keep this result in account.
;
#end of refcif 
_cell_length_a                   15.0312(9)
_cell_length_b                   25.4508(11)
_cell_length_c                   21.7048(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.051(4)
_cell_angle_gamma                90
_cell_volume                     8298.0(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

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'
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'
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'
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'


_cell_formula_units_Z            4

# Given Formula = C75 H66 Cd2 Cl9 N13 O15 
# Dc =      1.55 Fooo =   3208.00 Mu =     73.63 M =   1933.30
# Found Formula = C72 H63 Cd2 N13 O15 
# Dc =      1.26 FOOO =   3208.00 Mu =     46.43 M =   1575.17

_chemical_formula_sum            'C75 H66 Cd2 Cl9 N13 O15'
_chemical_formula_moiety         '[C72H63Cd2N13O15].3(CHCl3)'
_chemical_formula_weight         1933.30


_cell_measurement_reflns_used    7714
_cell_measurement_theta_min      4
_cell_measurement_theta_max      66
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.12

_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3208
_exptl_absorpt_coefficient_mu    7.363

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            55690
_reflns_number_total             14425
_diffrn_reflns_av_R_equivalents  0.090
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14425 
# Theoretical number of reflections is about 29450 


_diffrn_reflns_theta_min         2.676
_diffrn_reflns_theta_max         66.790
_diffrn_measured_fraction_theta_max 0.981

_diffrn_reflns_theta_full        66.788
_diffrn_measured_fraction_theta_full 0.981


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.63
_refine_diff_density_max         1.78


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         14419
_refine_ls_number_restraints     862
_refine_ls_number_parameters     854
_oxford_refine_ls_R_factor_ref   0.1228
_refine_ls_wR_factor_ref         0.2753
_refine_ls_goodness_of_fit_ref   0.9871
_refine_ls_shift/su_max          0.0011223
_refine_ls_shift/su_mean         0.0000226


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14419
_refine_ls_R_factor_all          0.1228
_refine_ls_wR_factor_all         0.2753

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7857
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_gt          0.2242

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 12.3 18.7 8.67 2.11 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cd1 Cd 0.28555(4) 0.57665(2) 0.69947(3) 0.0467 1.0000 Uani . . . . . .
Cd2 Cd 0.29171(5) 0.92550(2) 0.30349(3) 0.0593 1.0000 Uani . . . . . .
O1 O -0.4961(5) 0.8409(4) 0.6151(4) 0.0828 1.0000 Uani . U . . . .
O2 O -0.4923(9) 0.6598(5) 0.3742(6) 0.133(2) 1.0000 Uiso D U . . . .
O3 O 1.0843(6) 0.7340(5) 0.4867(5) 0.1098 1.0000 Uani . U . . . .
O4 O 0.3502(5) 0.6329(3) 0.7777(3) 0.0593 1.0000 Uani . U . . . .
O5 O 0.2239(5) 0.6004(3) 0.7996(3) 0.0643 1.0000 Uani . U . . . .
O6 O 0.2866(7) 0.6560(4) 0.8621(4) 0.0953 1.0000 Uani . U . . . .
O7 O 0.1617(5) 0.5201(3) 0.6760(4) 0.0612 1.0000 Uani . U . . . .
O8 O 0.1345(7) 0.4780(4) 0.5926(5) 0.1043 1.0000 Uani . U . . . .
O9 O 0.2497(6) 0.5301(3) 0.6008(4) 0.0718 1.0000 Uani . U . . . .
O10 O 0.2617(6) 0.9678(3) 0.4018(4) 0.0875 1.0000 Uani . U . . . .
O11 O 0.1478(7) 1.0169(3) 0.4150(5) 0.1013 1.0000 Uani . U . . . .
O12 O 0.1680(5) 0.9810(3) 0.3276(5) 0.0786 1.0000 Uani . U . . . .
O13 O 0.3591(5) 0.8718(3) 0.2269(3) 0.0667 1.0000 Uani . U . . . .
O14 O 0.2320(6) 0.9010(3) 0.1974(4) 0.0775 1.0000 Uani . U . . . .
O15 O 0.2960(6) 0.8418(3) 0.1434(4) 0.0830 1.0000 Uani . U . . . .
N1 N 0.3519(6) 0.5042(3) 0.7464(4) 0.0594 1.0000 Uani . U . . . .
N2 N 0.4412(5) 0.3251(3) 0.8218(4) 0.0514 1.0000 Uani . U . . . .
N3 N 0.1893(5) 0.6456(3) 0.6719(4) 0.0516 1.0000 Uani . U . . . .
N4 N 0.1939(7) 0.8570(3) 0.3218(5) 0.0728 1.0000 Uani . U . . . .
N5 N 0.0589(7) 0.6781(3) 0.3081(4) 0.0676 1.0000 Uani . U . . . .
N6 N 0.3581(7) 0.9978(3) 0.2617(4) 0.0649 1.0000 Uani . U . . . .
N7 N 0.4044(6) 0.8857(3) 0.3644(4) 0.0620 1.0000 Uani . U . . . .
N8 N 0.5226(5) 0.7440(3) 0.5005(4) 0.0508 1.0000 Uani . U . . . .
N9 N 0.3984(5) 0.6116(3) 0.6408(4) 0.0515 1.0000 Uani . U . . . .
N10 N 0.2868(6) 0.6297(3) 0.8146(4) 0.0600 1.0000 Uani . U . . . .
N11 N 0.1816(7) 0.5090(3) 0.6221(4) 0.0660 1.0000 Uani . U . . . .
N12 N 0.1904(7) 0.9892(3) 0.3840(6) 0.0765 1.0000 Uani . U . . . .
N13 N 0.2953(6) 0.8711(3) 0.1876(4) 0.0642 1.0000 Uani . U . . . .
C1 C 0.4233(8) 0.5090(5) 0.7822(8) 0.0969 1.0000 Uani . U . . . .
C2 C 0.4673(9) 0.4687(4) 0.8097(8) 0.0994 1.0000 Uani . U . . . .
C3 C 0.4372(7) 0.4172(4) 0.7977(5) 0.0602 1.0000 Uani . U . . . .
C4 C 0.3601(7) 0.4128(4) 0.7653(5) 0.0619 1.0000 Uani . U . . . .
C5 C 0.3200(7) 0.4576(4) 0.7422(6) 0.0679 1.0000 Uani . U . . . .
C6 C 0.4867(7) 0.3702(4) 0.8212(5) 0.0551 1.0000 Uani . U . . . .
C7 C -0.0726(6) 0.7785(3) 0.6473(4) 0.0505 1.0000 Uani . U . . . .
C8 C 0.0157(7) 0.7807(3) 0.6628(4) 0.0515 1.0000 Uani . U . . . .
C9 C 0.0755(6) 0.7337(3) 0.6635(4) 0.0489 1.0000 Uani . U . . . .
C10 C 0.1655(7) 0.7379(4) 0.6677(6) 0.0697 1.0000 Uani . U . . . .
C11 C 0.2223(7) 0.6947(4) 0.6694(6) 0.0672 1.0000 Uani . U . . . .
C12 C 0.1000(6) 0.6407(4) 0.6678(5) 0.0548 1.0000 Uani . U . . . .
C13 C 0.0427(7) 0.6814(3) 0.6629(5) 0.0561 1.0000 Uani . U . . . .
C14 C -0.1227(6) 0.8255(3) 0.6471(4) 0.0496 1.0000 Uani . U . . . .
C15 C 0.5785(7) 0.3717(4) 0.8362(5) 0.0576 1.0000 Uani . U . . . .
C16 C -0.2198(6) 0.8264(3) 0.6342(4) 0.0514 1.0000 Uani . U . . . .
C17 C -0.2742(7) 0.7877(4) 0.6580(5) 0.0556 1.0000 Uani . U . . . .
C18 C -0.3660(7) 0.7909(4) 0.6517(5) 0.0637 1.0000 Uani . U . . . .
C19 C -0.4051(8) 0.8332(5) 0.6212(6) 0.0684 1.0000 Uani . U . . . .
C20 C -0.3546(7) 0.8707(4) 0.5946(5) 0.0635 1.0000 Uani . U . . . .
C21 C -0.2598(7) 0.8679(4) 0.6006(5) 0.0575 1.0000 Uani . U . . . .
C22 C -0.5534(9) 0.8099(6) 0.6497(8) 0.0982 1.0000 Uani . U . . . .
C23 C -0.6431(9) 0.8415(7) 0.6591(7) 0.1026 1.0000 Uani . U . . . .
C24 C -0.6895(16) 0.8540(11) 0.6012(9) 0.1800 1.0000 Uani . U . . . .
C25 C 0.1051(8) 0.8620(4) 0.3321(7) 0.0855 1.0000 Uani . U . . . .
C26 C 0.0480(9) 0.8202(4) 0.3318(6) 0.0817 1.0000 Uani . U . . . .
C27 C 0.0785(9) 0.7711(4) 0.3219(5) 0.0699 1.0000 Uani . U . . . .
C28 C 0.1693(9) 0.7648(4) 0.3116(6) 0.0782 1.0000 Uani . U . . . .
C29 C 0.2236(10) 0.8081(4) 0.3112(6) 0.0803 1.0000 Uani . U . . . .
C30 C 0.0200(9) 0.7223(4) 0.3225(5) 0.0701 1.0000 Uani . U . . . .
C31 C -0.0721(9) 0.7252(4) 0.3353(5) 0.0708 1.0000 Uani . U . . . .
C32 C -0.1208(9) 0.6791(5) 0.3350(5) 0.0730 1.0000 Uani . U . . . .
C33 C 0.5762(8) 1.1330(4) 0.1790(5) 0.0655 1.0000 Uani . U . . . .
C34 C 0.4897(8) 1.1339(4) 0.1927(5) 0.0606 1.0000 Uani . U . . . .
C35 C 0.4393(8) 1.0868(3) 0.2144(5) 0.0593 1.0000 Uani . U . . . .
C36 C 0.3671(9) 1.0908(4) 0.2494(6) 0.0704 1.0000 Uani . U . . . .
C37 C 0.3271(10) 1.0449(4) 0.2718(5) 0.0758 1.0000 Uani . U . . . .
C38 C 0.4249(9) 0.9939(4) 0.2246(6) 0.0733 1.0000 Uani . U . . . .
C39 C 0.4678(8) 1.0356(4) 0.2001(6) 0.0750 1.0000 Uani . U . . . .
C40 C -0.2175(12) 0.6789(7) 0.3463(8) 0.109(2) 1.0000 Uiso . U . . . .
C41 C -0.2720(12) 0.7145(8) 0.3249(8) 0.113(2) 1.0000 Uiso . U . . . .
C42 C -0.3669(13) 0.7106(8) 0.3292(8) 0.117(2) 1.0000 Uiso . U . . . .
C43 C -0.3456(12) 0.6339(8) 0.3894(9) 0.118(2) 1.0000 Uiso . U . . . .
C44 C -0.3954(13) 0.6699(8) 0.3619(9) 0.122(2) 1.0000 Uiso D U . . . .
C45 C -0.2547(12) 0.6381(7) 0.3781(8) 0.111(2) 1.0000 Uiso . U . . . .
C46 C 0.4844(7) 0.8739(4) 0.3474(5) 0.0583 1.0000 Uani . U . . . .
C47 C 0.5444(7) 0.8414(4) 0.3793(5) 0.0568 1.0000 Uani . U . . . .
C48 C 0.5147(7) 0.8181(4) 0.4319(4) 0.0537 1.0000 Uani . U . . . .
C49 C 0.4314(8) 0.8313(5) 0.4516(5) 0.0683 1.0000 Uani . U . . . .
C50 C 0.3780(8) 0.8661(5) 0.4182(5) 0.0688 1.0000 Uani . U . . . .
C51 C 0.5707(6) 0.7784(4) 0.4681(4) 0.0500 1.0000 Uani . U . . . .
C52 C 0.6607(7) 0.7787(4) 0.4667(4) 0.0519 1.0000 Uani . U . . . .
C53 C 0.7089(7) 0.7395(4) 0.5008(4) 0.0514 1.0000 Uani . U . . . .
C54 C 0.6602(6) 0.7051(4) 0.5353(4) 0.0498 1.0000 Uani . U . . . .
C55 C 0.5693(6) 0.7075(4) 0.5340(4) 0.0486 1.0000 Uani . U . . . .
C56 C 0.5139(6) 0.6726(3) 0.5705(4) 0.0507 1.0000 Uani . U . . . .
C57 C 0.5387(7) 0.6523(4) 0.6278(5) 0.0551 1.0000 Uani . U . . . .
C58 C 0.4807(6) 0.6226(4) 0.6595(5) 0.0540 1.0000 Uani . U . . . .
C59 C 0.3747(8) 0.6279(4) 0.5837(5) 0.0685 1.0000 Uani . U . . . .
C60 C 0.4290(7) 0.6583(4) 0.5480(5) 0.0650 1.0000 Uani . U . . . .
C61 C 0.8075(7) 0.7377(4) 0.4993(4) 0.0541 1.0000 Uani . U . . . .
C62 C 0.8532(7) 0.6895(5) 0.5090(5) 0.0629 1.0000 Uani . U . . . .
C63 C 0.9428(8) 0.6875(5) 0.5058(6) 0.0765 1.0000 Uani . U . . . .
C64 C 0.9898(9) 0.7316(6) 0.4926(6) 0.0848 1.0000 Uani . U . . . .
C65 C 0.9497(8) 0.7808(5) 0.4853(5) 0.0741 1.0000 Uani . U . . . .
C66 C 0.8572(8) 0.7822(5) 0.4879(5) 0.0674 1.0000 Uani . U . . . .
C67 C 1.1287(11) 0.6835(7) 0.4894(8) 0.108(3) 1.0000 Uiso . U . . . .
C68 C 1.2145(11) 0.6922(7) 0.4613(8) 0.111(3) 1.0000 Uiso . U . . . .
C69 C 1.2568(12) 0.7370(7) 0.4878(8) 0.114(3) 1.0000 Uiso . U . . . .
C70 C -0.5417(9) 0.6979(7) 0.3373(9) 0.141(2) 1.0000 Uiso D U . . . .
C71 C -0.6329(12) 0.6745(7) 0.3301(11) 0.147(3) 1.0000 Uiso D U . . . .
C72 C -0.6678(15) 0.6196(7) 0.3315(10) 0.150(3) 1.0000 Uiso D U . . . .
H11 H 0.4455 0.5434 0.7897 0.1154 1.0000 Uiso R . . . . .
H21 H 0.5177 0.4748 0.8365 0.1178 1.0000 Uiso R . . . . .
H41 H 0.3335 0.3794 0.7584 0.0729 1.0000 Uiso R . . . . .
H51 H 0.2636 0.4536 0.7215 0.0813 1.0000 Uiso R . . . . .
H71 H -0.1002 0.7460 0.6368 0.0602 1.0000 Uiso R . . . . .
H101 H 0.1910 0.7720 0.6695 0.0828 1.0000 Uiso R . . . . .
H111 H 0.2849 0.6999 0.6692 0.0790 1.0000 Uiso R . . . . .
H121 H 0.0759 0.6062 0.6683 0.0649 1.0000 Uiso R . . . . .
H131 H -0.0195 0.6750 0.6590 0.0668 1.0000 Uiso R . . . . .
H151 H 0.6101 0.4040 0.8351 0.0687 1.0000 Uiso R . . . . .
H171 H -0.2479 0.7585 0.6791 0.0663 1.0000 Uiso R . . . . .
H181 H -0.4021 0.7641 0.6681 0.0763 1.0000 Uiso R . . . . .
H201 H -0.3824 0.8986 0.5721 0.0757 1.0000 Uiso R . . . . .
H211 H -0.2239 0.8937 0.5819 0.0687 1.0000 Uiso R . . . . .
H221 H -0.5258 0.8024 0.6888 0.1158 1.0000 Uiso R . . . . .
H222 H -0.5662 0.7780 0.6285 0.1158 1.0000 Uiso R . . . . .
H231 H -0.6295 0.8732 0.6806 0.1234 1.0000 Uiso R . . . . .
H232 H -0.6813 0.8206 0.6829 0.1234 1.0000 Uiso R . . . . .
H241 H -0.7427 0.8727 0.6091 0.2207 1.0000 Uiso R . . . . .
H242 H -0.6520 0.8752 0.5772 0.2207 1.0000 Uiso R . . . . .
H243 H -0.7039 0.8226 0.5795 0.2207 1.0000 Uiso R . . . . .
H251 H 0.0821 0.8961 0.3400 0.1023 1.0000 Uiso R . . . . .
H261 H -0.0134 0.8257 0.3387 0.0972 1.0000 Uiso R . . . . .
H281 H 0.1928 0.7308 0.3048 0.0934 1.0000 Uiso R . . . . .
H291 H 0.2848 0.8033 0.3034 0.0957 1.0000 Uiso R . . . . .
H311 H -0.0994 0.7579 0.3439 0.0840 1.0000 Uiso R . . . . .
H331 H 0.6074 1.1005 0.1790 0.0785 1.0000 Uiso R . . . . .
H361 H 0.3432 1.1244 0.2587 0.0839 1.0000 Uiso R . . . . .
H371 H 0.2755 1.0483 0.2955 0.0903 1.0000 Uiso R . . . . .
H381 H 0.4443 0.9597 0.2140 0.0873 1.0000 Uiso R . . . . .
H391 H 0.5164 1.0301 0.1741 0.0896 1.0000 Uiso R . . . . .
H411 H -0.2484 0.7448 0.3058 0.1356 1.0000 Uiso R . . . . .
H421 H -0.4067 0.7350 0.3098 0.1407 1.0000 Uiso R . . . . .
H431 H -0.3688 0.6071 0.4146 0.1412 1.0000 Uiso R . . . . .
H451 H -0.2162 0.6111 0.3933 0.1337 1.0000 Uiso R . . . . .
H461 H 0.5034 0.8887 0.3099 0.0699 1.0000 Uiso R . . . . .
H471 H 0.6029 0.8356 0.3655 0.0672 1.0000 Uiso R . . . . .
H491 H 0.4104 0.8162 0.4883 0.0810 1.0000 Uiso R . . . . .
H501 H 0.3220 0.8761 0.4334 0.0823 1.0000 Uiso R . . . . .
H521 H 0.6909 0.8045 0.4437 0.0617 1.0000 Uiso R . . . . .
H541 H 0.6901 0.6796 0.5604 0.0593 1.0000 Uiso R . . . . .
H571 H 0.5967 0.6589 0.6448 0.0657 1.0000 Uiso R . . . . .
H581 H 0.5011 0.6088 0.6981 0.0644 1.0000 Uiso R . . . . .
H591 H 0.3178 0.6181 0.5671 0.0800 1.0000 Uiso R . . . . .
H601 H 0.4087 0.6694 0.5081 0.0764 1.0000 Uiso R . . . . .
H621 H 0.8207 0.6585 0.5175 0.0754 1.0000 Uiso R . . . . .
H631 H 0.9731 0.6553 0.5132 0.0911 1.0000 Uiso R . . . . .
H651 H 0.9837 0.8116 0.4787 0.0888 1.0000 Uiso R . . . . .
H661 H 0.8275 0.8148 0.4819 0.0803 1.0000 Uiso R . . . . .
H671 H 1.1376 0.6723 0.5309 0.1313 1.0000 Uiso R . . . . .
H672 H 1.0946 0.6580 0.4670 0.1313 1.0000 Uiso R . . . . .
H681 H 1.2512 0.6621 0.4676 0.1356 1.0000 Uiso R . . . . .
H682 H 1.2050 0.6981 0.4183 0.1356 1.0000 Uiso R . . . . .
H691 H 1.3125 0.7427 0.4694 0.1392 1.0000 Uiso R . . . . .
H692 H 1.2663 0.7311 0.5307 0.1392 1.0000 Uiso R . . . . .
H693 H 1.2201 0.7670 0.4815 0.1392 1.0000 Uiso R . . . . .
H701 H -0.5415 0.7316 0.3561 0.1695 1.0000 Uiso R . . . . .
H702 H -0.5174 0.7004 0.2976 0.1695 1.0000 Uiso R . . . . .
H711 H -0.6602 0.6892 0.3650 0.1762 1.0000 Uiso R . . . . .
H712 H -0.6581 0.6897 0.2936 0.1762 1.0000 Uiso R . . . . .
H721 H -0.7310 0.6203 0.3290 0.1797 1.0000 Uiso R . . . . .
H722 H -0.6483 0.6015 0.3678 0.1797 1.0000 Uiso R . . . . .
H723 H -0.6463 0.6020 0.2964 0.1797 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.049537(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 . O4 . 2.400(7) yes
Cd1 . O5 . 2.467(7) yes
Cd1 . O7 . 2.394(7) yes
Cd1 . O9 . 2.489(7) yes
Cd1 . N1 . 2.314(8) yes
Cd1 . N3 . 2.338(8) yes
Cd1 . N9 . 2.333(8) yes
Cd2 . O10 . 2.447(9) yes
Cd2 . O12 . 2.408(8) yes
Cd2 . O13 . 2.405(7) yes
Cd2 . O14 . 2.521(8) yes
Cd2 . N4 . 2.325(10) yes
Cd2 . N6 . 2.295(9) yes
Cd2 . N7 . 2.341(8) yes
O1 . C19 . 1.384(13) yes
O1 . C22 . 1.406(17) yes
O2 . C44 . 1.51(2) yes
O2 . C70 . 1.446(5) yes
O3 . C64 . 1.432(16) yes
O3 . C67 . 1.448(19) yes
O4 . N10 . 1.269(11) yes
O5 . N10 . 1.238(11) yes
O6 . N10 . 1.228(11) yes
O7 . N11 . 1.249(11) yes
O8 . N11 . 1.226(11) yes
O9 . N11 . 1.258(12) yes
O10 . N12 . 1.251(12) yes
O11 . N12 . 1.179(13) yes
O12 . N12 . 1.274(13) yes
O13 . N13 . 1.261(10) yes
O14 . N13 . 1.243(12) yes
O15 . N13 . 1.214(11) yes
N1 . C1 . 1.309(14) yes
N1 . C5 . 1.283(12) yes
N2 . C8 4_546 1.341(11) yes
N2 . C6 . 1.336(12) yes
N3 . C11 . 1.348(12) yes
N3 . C12 . 1.348(12) yes
N4 . C25 . 1.367(16) yes
N4 . C29 . 1.344(14) yes
N5 . C34 4_545 1.342(13) yes
N5 . C30 . 1.311(14) yes
N6 . C37 . 1.308(13) yes
N6 . C38 . 1.313(15) yes
N7 . C46 . 1.306(14) yes
N7 . C50 . 1.343(14) yes
N8 . C51 . 1.348(12) yes
N8 . C55 . 1.359(11) yes
N9 . C58 . 1.318(12) yes
N9 . C59 . 1.343(12) yes
C1 . C2 . 1.348(16) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.408(14) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.339(14) yes
C3 . C6 . 1.488(13) yes
C4 . C5 . 1.375(13) yes
C4 . H41 . 0.950 no
C5 . H51 . 0.950 no
C6 . C15 . 1.408(14) yes
C7 . C8 . 1.358(13) yes
C7 . C14 . 1.413(12) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.495(12) yes
C9 . C10 . 1.357(14) yes
C9 . C13 . 1.420(12) yes
C10 . C11 . 1.391(14) yes
C10 . H101 . 0.950 no
C11 . H111 . 0.950 no
C12 . C13 . 1.347(13) yes
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C14 . C15 4_556 1.391(12) yes
C14 . C16 . 1.477(13) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.391(14) yes
C16 . C21 . 1.407(13) yes
C17 . C18 . 1.383(14) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.384(16) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.360(16) yes
C20 . C21 . 1.429(14) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C22 . C23 . 1.59(2) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . C24 . 1.45(2) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . C26 . 1.368(16) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.350(15) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.400(18) yes
C27 . C30 . 1.521(16) yes
C28 . C29 . 1.371(16) yes
C28 . H281 . 0.950 no
C29 . H291 . 0.950 no
C30 . C31 . 1.423(18) yes
C31 . C32 . 1.382(16) yes
C31 . H311 . 0.950 no
C32 . C33 4_545 1.391(16) yes
C32 . C40 . 1.48(2) yes
C33 . C34 . 1.344(16) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.501(15) yes
C35 . C36 . 1.350(16) yes
C35 . C39 . 1.412(13) yes
C36 . C37 . 1.410(16) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.359(17) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C40 . C41 . 1.30(2) yes
C40 . C45 . 1.38(2) yes
C41 . C42 . 1.44(2) yes
C41 . H411 . 0.950 no
C42 . C44 . 1.33(2) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.31(2) yes
C43 . C45 . 1.40(2) yes
C43 . H431 . 0.950 no
C45 . H451 . 0.950 no
C46 . C47 . 1.388(13) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.375(14) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.379(15) yes
C48 . C51 . 1.518(13) yes
C49 . C50 . 1.382(14) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
C51 . C52 . 1.355(14) yes
C52 . C53 . 1.424(13) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.381(13) yes
C53 . C61 . 1.484(14) yes
C54 . C55 . 1.367(13) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.470(13) yes
C56 . C57 . 1.385(13) yes
C56 . C60 . 1.397(13) yes
C57 . C58 . 1.359(14) yes
C57 . H571 . 0.950 no
C58 . H581 . 0.950 no
C59 . C60 . 1.384(15) yes
C59 . H591 . 0.950 no
C60 . H601 . 0.950 no
C61 . C62 . 1.419(14) yes
C61 . C66 . 1.383(15) yes
C62 . C63 . 1.352(16) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.361(18) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.396(19) yes
C65 . C66 . 1.393(16) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C67 . C68 . 1.46(2) yes
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C68 . C69 . 1.42(2) yes
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C69 . H691 . 0.950 no
C69 . H692 . 0.950 no
C69 . H693 . 0.950 no
C70 . C71 . 1.496(5) yes
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C71 . C72 . 1.495(5) yes
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C72 . H723 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 . Cd1 . O5 . 52.1(2) yes
O4 . Cd1 . O7 . 143.3(3) yes
O5 . Cd1 . O7 . 91.2(3) yes
O4 . Cd1 . O9 . 164.2(3) yes
O5 . Cd1 . O9 . 142.9(3) yes
O7 . Cd1 . O9 . 52.2(3) yes
O4 . Cd1 . N1 . 90.4(3) yes
O5 . Cd1 . N1 . 88.7(3) yes
O7 . Cd1 . N1 . 86.2(3) yes
O9 . Cd1 . N1 . 94.4(3) yes
O4 . Cd1 . N3 . 88.0(2) yes
O5 . Cd1 . N3 . 78.0(3) yes
O7 . Cd1 . N3 . 85.8(2) yes
O9 . Cd1 . N3 . 91.4(3) yes
N1 . Cd1 . N3 . 164.4(3) yes
O4 . Cd1 . N9 . 82.8(3) yes
O5 . Cd1 . N9 . 133.6(3) yes
O7 . Cd1 . N9 . 133.5(3) yes
O9 . Cd1 . N9 . 81.5(3) yes
N1 . Cd1 . N9 . 103.5(3) yes
N3 . Cd1 . N9 . 91.7(3) yes
O10 . Cd2 . O12 . 52.0(3) yes
O10 . Cd2 . O13 . 161.6(3) yes
O12 . Cd2 . O13 . 146.3(3) yes
O10 . Cd2 . O14 . 146.6(3) yes
O12 . Cd2 . O14 . 95.2(3) yes
O13 . Cd2 . O14 . 51.1(3) yes
O10 . Cd2 . N4 . 92.5(3) yes
O12 . Cd2 . N4 . 84.5(3) yes
O13 . Cd2 . N4 . 88.7(3) yes
O14 . Cd2 . N4 . 76.3(3) yes
O10 . Cd2 . N6 . 95.1(3) yes
O12 . Cd2 . N6 . 88.1(3) yes
O13 . Cd2 . N6 . 89.0(3) yes
O14 . Cd2 . N6 . 89.0(3) yes
N4 . Cd2 . N6 . 162.9(3) yes
O10 . Cd2 . N7 . 81.4(3) yes
O12 . Cd2 . N7 . 132.8(3) yes
O13 . Cd2 . N7 . 80.3(3) yes
O14 . Cd2 . N7 . 129.5(3) yes
N4 . Cd2 . N7 . 91.6(3) yes
N6 . Cd2 . N7 . 104.7(3) yes
C19 . O1 . C22 . 119.4(11) yes
C44 . O2 . C70 . 105.5(8) yes
C64 . O3 . C67 . 114.6(12) yes
Cd1 . O4 . N10 . 96.5(5) yes
Cd1 . O5 . N10 . 94.2(6) yes
Cd1 . O7 . N11 . 97.2(6) yes
Cd1 . O9 . N11 . 92.4(6) yes
Cd2 . O10 . N12 . 96.0(7) yes
Cd2 . O12 . N12 . 97.2(6) yes
Cd2 . O13 . N13 . 98.4(6) yes
Cd2 . O14 . N13 . 93.3(5) yes
Cd1 . N1 . C1 . 121.3(7) yes
Cd1 . N1 . C5 . 123.5(7) yes
C1 . N1 . C5 . 115.1(9) yes
C8 4_546 N2 . C6 . 119.0(8) yes
Cd1 . N3 . C11 . 118.8(6) yes
Cd1 . N3 . C12 . 123.7(6) yes
C11 . N3 . C12 . 116.7(8) yes
Cd2 . N4 . C25 . 125.8(7) yes
Cd2 . N4 . C29 . 116.7(9) yes
C25 . N4 . C29 . 116.6(10) yes
C34 4_545 N5 . C30 . 118.5(11) yes
Cd2 . N6 . C37 . 120.4(9) yes
Cd2 . N6 . C38 . 122.3(7) yes
C37 . N6 . C38 . 117.2(10) yes
Cd2 . N7 . C46 . 126.6(7) yes
Cd2 . N7 . C50 . 115.0(7) yes
C46 . N7 . C50 . 117.5(9) yes
C51 . N8 . C55 . 116.5(8) yes
Cd1 . N9 . C58 . 127.3(6) yes
Cd1 . N9 . C59 . 116.6(7) yes
C58 . N9 . C59 . 115.7(9) yes
O4 . N10 . O5 . 117.1(8) yes
O4 . N10 . O6 . 121.2(9) yes
O5 . N10 . O6 . 121.6(10) yes
O9 . N11 . O7 . 118.2(8) yes
O9 . N11 . O8 . 123.0(11) yes
O7 . N11 . O8 . 118.8(10) yes
O12 . N12 . O10 . 114.9(10) yes
O12 . N12 . O11 . 121.0(11) yes
O10 . N12 . O11 . 124.1(12) yes
O13 . N13 . O14 . 116.4(8) yes
O13 . N13 . O15 . 121.0(10) yes
O14 . N13 . O15 . 122.7(9) yes
N1 . C1 . C2 . 124.9(11) yes
N1 . C1 . H11 . 117.6 no
C2 . C1 . H11 . 117.5 no
C1 . C2 . C3 . 118.5(11) yes
C1 . C2 . H21 . 120.8 no
C3 . C2 . H21 . 120.7 no
C2 . C3 . C4 . 116.1(9) yes
C2 . C3 . C6 . 122.1(9) yes
C4 . C3 . C6 . 121.8(9) yes
C3 . C4 . C5 . 118.9(9) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . N1 . 125.7(10) yes
C4 . C5 . H51 . 117.2 no
N1 . C5 . H51 . 117.1 no
C3 . C6 . N2 . 116.4(9) yes
C3 . C6 . C15 . 122.1(9) yes
N2 . C6 . C15 . 121.3(8) yes
C8 . C7 . C14 . 118.9(8) yes
C8 . C7 . H71 . 120.5 no
C14 . C7 . H71 . 120.6 no
C7 . C8 . N2 4_556 123.7(8) yes
C7 . C8 . C9 . 123.6(8) yes
N2 4_556 C8 . C9 . 112.7(8) yes
C8 . C9 . C10 . 122.4(8) yes
C8 . C9 . C13 . 122.8(8) yes
C10 . C9 . C13 . 114.7(9) yes
C9 . C10 . C11 . 123.4(9) yes
C9 . C10 . H101 . 118.3 no
C11 . C10 . H101 . 118.3 no
C10 . C11 . N3 . 120.5(10) yes
C10 . C11 . H111 . 119.8 no
N3 . C11 . H111 . 119.7 no
N3 . C12 . C13 . 124.6(9) yes
N3 . C12 . H121 . 117.5 no
C13 . C12 . H121 . 117.9 no
C9 . C13 . C12 . 119.9(9) yes
C9 . C13 . H131 . 120.1 no
C12 . C13 . H131 . 120.0 no
C7 . C14 . C15 4_556 117.7(9) yes
C7 . C14 . C16 . 122.4(8) yes
C15 4_556 C14 . C16 . 119.8(8) yes
C6 . C15 . C14 4_546 119.5(9) yes
C6 . C15 . H151 . 120.3 no
C14 4_546 C15 . H151 . 120.2 no
C14 . C16 . C17 . 120.7(9) yes
C14 . C16 . C21 . 120.7(9) yes
C17 . C16 . C21 . 118.6(9) yes
C16 . C17 . C18 . 121.2(10) yes
C16 . C17 . H171 . 119.4 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 119.9(11) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . O1 . 123.9(11) yes
C18 . C19 . C20 . 121.0(10) yes
O1 . C19 . C20 . 115.1(10) yes
C19 . C20 . C21 . 119.7(10) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C16 . 119.5(10) yes
C20 . C21 . H211 . 120.4 no
C16 . C21 . H211 . 120.2 no
O1 . C22 . C23 . 108.8(13) yes
O1 . C22 . H221 . 109.5 no
C23 . C22 . H221 . 109.5 no
O1 . C22 . H222 . 109.9 no
C23 . C22 . H222 . 109.7 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . C24 . 112.6(15) yes
C22 . C23 . H231 . 108.9 no
C24 . C23 . H231 . 109.0 no
C22 . C23 . H232 . 108.6 no
C24 . C23 . H232 . 108.2 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . H241 . 109.7 no
C23 . C24 . H242 . 108.9 no
H241 . C24 . H242 . 109.5 no
C23 . C24 . H243 . 109.8 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
N4 . C25 . C26 . 122.8(11) yes
N4 . C25 . H251 . 118.6 no
C26 . C25 . H251 . 118.6 no
C25 . C26 . C27 . 120.3(13) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 118.0(11) yes
C26 . C27 . C30 . 123.6(12) yes
C28 . C27 . C30 . 118.4(10) yes
C27 . C28 . C29 . 119.6(11) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.4 no
C28 . C29 . N4 . 122.7(13) yes
C28 . C29 . H291 . 118.6 no
N4 . C29 . H291 . 118.7 no
C27 . C30 . N5 . 115.8(12) yes
C27 . C30 . C31 . 121.8(10) yes
N5 . C30 . C31 . 122.3(11) yes
C30 . C31 . C32 . 118.3(11) yes
C30 . C31 . H311 . 120.9 no
C32 . C31 . H311 . 120.8 no
C33 4_545 C32 . C31 . 117.2(12) yes
C33 4_545 C32 . C40 . 121.1(12) yes
C31 . C32 . C40 . 121.6(13) yes
C32 4_555 C33 . C34 . 120.8(10) yes
C32 4_555 C33 . H331 . 119.5 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . N5 4_555 122.8(10) yes
C33 . C34 . C35 . 123.9(9) yes
N5 4_555 C34 . C35 . 113.1(10) yes
C34 . C35 . C36 . 122.8(9) yes
C34 . C35 . C39 . 120.5(11) yes
C36 . C35 . C39 . 116.7(11) yes
C35 . C36 . C37 . 119.6(10) yes
C35 . C36 . H361 . 120.3 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . N6 . 122.9(12) yes
C36 . C37 . H371 . 118.5 no
N6 . C37 . H371 . 118.6 no
N6 . C38 . C39 . 124.4(10) yes
N6 . C38 . H381 . 117.8 no
C39 . C38 . H381 . 117.8 no
C35 . C39 . C38 . 118.9(12) yes
C35 . C39 . H391 . 120.7 no
C38 . C39 . H391 . 120.3 no
C32 . C40 . C41 . 123.3(17) yes
C32 . C40 . C45 . 120.2(16) yes
C41 . C40 . C45 . 116.4(18) yes
C40 . C41 . C42 . 123.0(19) yes
C40 . C41 . H411 . 118.9 no
C42 . C41 . H411 . 118.1 no
C41 . C42 . C44 . 115.2(19) yes
C41 . C42 . H421 . 122.6 no
C44 . C42 . H421 . 122.2 no
C44 . C43 . C45 . 114.3(19) yes
C44 . C43 . H431 . 123.3 no
C45 . C43 . H431 . 122.4 no
O2 . C44 . C42 . 123.7(16) yes
O2 . C44 . C43 . 109.7(16) yes
C42 . C44 . C43 . 127(2) yes
C43 . C45 . C40 . 124.1(19) yes
C43 . C45 . H451 . 117.9 no
C40 . C45 . H451 . 117.9 no
N7 . C46 . C47 . 125.8(10) yes
N7 . C46 . H461 . 117.2 no
C47 . C46 . H461 . 116.9 no
C46 . C47 . C48 . 116.5(10) yes
C46 . C47 . H471 . 121.9 no
C48 . C47 . H471 . 121.7 no
C47 . C48 . C49 . 118.5(9) yes
C47 . C48 . C51 . 121.9(9) yes
C49 . C48 . C51 . 119.6(9) yes
C48 . C49 . C50 . 120.7(10) yes
C48 . C49 . H491 . 119.7 no
C50 . C49 . H491 . 119.6 no
C49 . C50 . N7 . 120.7(10) yes
C49 . C50 . H501 . 119.7 no
N7 . C50 . H501 . 119.6 no
C48 . C51 . N8 . 113.9(8) yes
C48 . C51 . C52 . 121.3(9) yes
N8 . C51 . C52 . 124.8(9) yes
C51 . C52 . C53 . 118.3(9) yes
C51 . C52 . H521 . 120.8 no
C53 . C52 . H521 . 120.9 no
C52 . C53 . C54 . 117.1(9) yes
C52 . C53 . C61 . 120.0(9) yes
C54 . C53 . C61 . 122.8(8) yes
C53 . C54 . C55 . 120.7(8) yes
C53 . C54 . H541 . 119.7 no
C55 . C54 . H541 . 119.7 no
C54 . C55 . N8 . 122.6(9) yes
C54 . C55 . C56 . 123.2(8) yes
N8 . C55 . C56 . 114.2(8) yes
C55 . C56 . C57 . 124.8(8) yes
C55 . C56 . C60 . 119.7(8) yes
C57 . C56 . C60 . 115.5(9) yes
C56 . C57 . C58 . 120.4(9) yes
C56 . C57 . H571 . 119.7 no
C58 . C57 . H571 . 119.9 no
C57 . C58 . N9 . 125.0(9) yes
C57 . C58 . H581 . 117.4 no
N9 . C58 . H581 . 117.6 no
N9 . C59 . C60 . 123.2(9) yes
N9 . C59 . H591 . 118.3 no
C60 . C59 . H591 . 118.4 no
C56 . C60 . C59 . 119.9(9) yes
C56 . C60 . H601 . 120.2 no
C59 . C60 . H601 . 120.0 no
C53 . C61 . C62 . 120.1(9) yes
C53 . C61 . C66 . 121.6(10) yes
C62 . C61 . C66 . 118.2(10) yes
C61 . C62 . C63 . 120.1(11) yes
C61 . C62 . H621 . 119.9 no
C63 . C62 . H621 . 120.0 no
C62 . C63 . C64 . 120.4(12) yes
C62 . C63 . H631 . 119.7 no
C64 . C63 . H631 . 119.9 no
O3 . C64 . C63 . 125.3(13) yes
O3 . C64 . C65 . 112.1(12) yes
C63 . C64 . C65 . 122.5(12) yes
C64 . C65 . C66 . 116.4(12) yes
C64 . C65 . H651 . 121.7 no
C66 . C65 . H651 . 121.9 no
C65 . C66 . C61 . 122.2(12) yes
C65 . C66 . H661 . 118.8 no
C61 . C66 . H661 . 119.0 no
O3 . C67 . C68 . 105.2(14) yes
O3 . C67 . H671 . 110.7 no
C68 . C67 . H671 . 110.2 no
O3 . C67 . H672 . 110.2 no
C68 . C67 . H672 . 111.0 no
H671 . C67 . H672 . 109.5 no
C67 . C68 . C69 . 110.0(16) yes
C67 . C68 . H681 . 109.5 no
C69 . C68 . H681 . 109.9 no
C67 . C68 . H682 . 109.2 no
C69 . C68 . H682 . 108.7 no
H681 . C68 . H682 . 109.5 no
C68 . C69 . H691 . 110.0 no
C68 . C69 . H692 . 108.6 no
H691 . C69 . H692 . 109.5 no
C68 . C69 . H693 . 109.8 no
H691 . C69 . H693 . 109.5 no
H692 . C69 . H693 . 109.5 no
O2 . C70 . C71 . 104.0(14) yes
O2 . C70 . H701 . 111.9 no
C71 . C70 . H701 . 113.1 no
O2 . C70 . H702 . 109.9 no
C71 . C70 . H702 . 108.3 no
H701 . C70 . H702 . 109.5 no
C70 . C71 . C72 . 133.7(19) yes
C70 . C71 . H711 . 100.4 no
C72 . C71 . H711 . 101.0 no
C70 . C71 . H712 . 105.2 no
C72 . C71 . H712 . 105.5 no
H711 . C71 . H712 . 109.5 no
C71 . C72 . H721 . 109.4 no
C71 . C72 . H722 . 111.8 no
H721 . C72 . H722 . 109.5 no
C71 . C72 . H723 . 107.2 no
H721 . C72 . H723 . 109.5 no
H722 . C72 . H723 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 3 2 x .
0 0 2 x .
0 2 2 x .
-1 1 4 x .
1 6 1 x .
0 4 0 x .
_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JMK122_1_123K
_database_code_depnum_ccdc_archive 'CCDC 1402484'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_audit_creation_date             2015-05-27
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'mono in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Max Klein'


# start Validation Reply Form

_vrf_RFACR01_JMK122_1_123K       
;
PROBLEM: The value of the weighted R factor is > 0.25
RESPONSE: the crystal was weakly diffracting at high angles
;


_vrf_PLAT412_JMK122_1_123K       
;
PROBLEM: Short Intra XH3 .. XHn     H521   ..  H562    ..       1.52 Ang.  
RESPONSE: H atoms placed geometrically.
;

_vrf_PLAT029_JMK122_1_123K       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.977 Note  
RESPONSE: the crystal was weakly diffracting at high angles
[see below for xprep statistics]
;
#end of refcif 
_cell_length_a                   17.336(3)
_cell_length_b                   17.302(3)
_cell_length_c                   18.817(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.458(7)
_cell_angle_gamma                90
_cell_volume                     5596.3(14)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

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'
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'


_cell_formula_units_Z            4

# Given Formula = C56 H62 Cd2 N10 O14 
# Dc =      1.57 Fooo =   2392.00 Mu =     67.23 M =   1323.97
# Found Formula = C58 H66 Cd1 N8 O10 
# Dc =      1.36 FOOO =   2392.00 Mu =     36.58 M =   1147.61

_chemical_formula_sum            'C58 H66 Cd1 N8 O10'
_chemical_formula_moiety         'C58 H66 Cd1 N8 O10'
_chemical_formula_weight         1147.61


_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      3
_cell_measurement_theta_max      66
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    3.658

# Sheldrick geometric approximatio 0.75 0.77 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.77
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            113924
_reflns_number_total             9826
_diffrn_reflns_av_R_equivalents  0.087
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9826 
# Theoretical number of reflections is about 20069 


_diffrn_reflns_theta_min         3.262
_diffrn_reflns_theta_max         67.256
_diffrn_measured_fraction_theta_max 0.977

_diffrn_reflns_theta_full        67.256
_diffrn_measured_fraction_theta_full 0.977


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -20
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.48
_refine_diff_density_max         2.05


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     705
_refine_ls_number_parameters     659
_oxford_refine_ls_R_factor_ref   0.1359
_refine_ls_wR_factor_ref         0.3369
_refine_ls_goodness_of_fit_ref   0.9707
_refine_ls_shift/su_max          0.0040457
_refine_ls_shift/su_mean         0.0001041


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8015
_refine_ls_R_factor_all          0.1359
_refine_ls_wR_factor_all         0.3369

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5855
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_gt          0.2752

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 15.6 23.4 10.7 2.58 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cd1 Cd 0.24350(4) 0.46449(3) 0.49365(3) 0.0289 1.0000 Uani . U . . . .
O1 O 0.8553(5) 0.9472(4) 0.6396(4) 0.0403 1.0000 Uani . U . . . .
O2 O 0.8609(10) 0.4525(11) 0.1226(9) 0.1385 1.0000 Uani D U . . . .
O3 O 0.3928(8) 0.3142(6) 0.4864(6) 0.0886 1.0000 Uani . U . . . .
O4 O 0.3524(5) 0.3993(5) 0.5545(4) 0.0495 1.0000 Uani . U . . . .
O5 O 0.4692(8) 0.3833(11) 0.5518(8) 0.1320 1.0000 Uani . U . . . .
O6 O 0.0795(6) 0.4035(5) 0.4559(6) 0.0699 1.0000 Uani . U . . . .
O7 O 0.1882(6) 0.3362(5) 0.4681(5) 0.0585 1.0000 Uani . U . . . .
O8 O 0.0765(6) 0.2804(5) 0.4641(6) 0.0677 1.0000 Uani . U . . . .
O57 O 0.5893(8) 0.8289(7) 0.0995(6) 0.0951 1.0000 Uani . U . . . .
O58 O 0.9122(7) 0.0562(5) 0.1936(5) 0.0752 1.0000 Uani . U . . . .
N1 N 0.3154(6) 0.5738(5) 0.5451(5) 0.0370 1.0000 Uani . U . . . .
N2 N 0.3992(6) 0.8031(5) 0.6945(4) 0.0354 1.0000 Uani . U . . . .
N3 N 0.1890(6) 0.4430(5) 0.5980(4) 0.0372 1.0000 Uani . U . . . .
N4 N 0.1607(6) 0.5598(5) 0.4357(5) 0.0364 1.0000 Uani . U . . . .
N5 N 0.4106(6) 0.3011(5) 0.1994(4) 0.0326 1.0000 Uani . U . . . .
N6 N 0.3054(6) 0.4495(5) 0.3911(4) 0.0377 1.0000 Uani . U . . . .
N7 N 0.3983(8) 0.3586(7) 0.5311(6) 0.0630 1.0000 Uani . U . . . .
N8 N 0.1158(8) 0.3389(6) 0.4613(6) 0.0583 1.0000 Uani . U . . . .
C1 C 0.2771(7) 0.6325(6) 0.5701(6) 0.0425 1.0000 Uani . U . . . .
C2 C 0.3923(7) 0.5790(6) 0.5504(5) 0.0346 1.0000 Uani . U . . . .
C3 C 0.4354(7) 0.6424(6) 0.5801(5) 0.0361 1.0000 Uani . U . . . .
C4 C 0.3943(7) 0.7030(6) 0.6076(6) 0.0369 1.0000 Uani . U . . . .
C5 C 0.3135(8) 0.6976(6) 0.6032(7) 0.0455 1.0000 Uani . U . . . .
C6 C 0.4372(7) 0.7700(5) 0.6454(5) 0.0325 1.0000 Uani . U . . . .
C7 C 0.5102(7) 0.7935(6) 0.6314(5) 0.0358 1.0000 Uani . U . . . .
C8 C 0.5485(7) 0.8529(6) 0.6712(5) 0.0362 1.0000 Uani . U . . . .
C9 C 0.6290(7) 0.8776(6) 0.6608(5) 0.0344 1.0000 Uani . U . . . .
C10 C 0.6732(7) 0.8340(6) 0.6205(5) 0.0349 1.0000 Uani . U . . . .
C11 C 0.7489(7) 0.8550(6) 0.6129(6) 0.0373 1.0000 Uani . U . . . .
C12 C 0.7827(7) 0.9227(6) 0.6444(6) 0.0370 1.0000 Uani . U . . . .
C13 C 0.7367(8) 0.9668(7) 0.6839(7) 0.0492 1.0000 Uani . U . . . .
C14 C 0.6624(7) 0.9461(7) 0.6927(7) 0.0455 1.0000 Uani . U . . . .
C15 C 0.9003(7) 0.9045(6) 0.5969(6) 0.0423 1.0000 Uani . U . . . .
C16 C 0.9783(7) 0.9385(7) 0.5986(6) 0.0444 1.0000 Uani . U . . . .
C17 C 1.0282(8) 0.8946(7) 0.5493(7) 0.0489 1.0000 Uani . U . . . .
C18 C 1.1114(8) 0.9228(8) 0.5518(7) 0.0525 1.0000 Uani . U . . . .
C19 C 1.1556(10) 0.8805(9) 0.5003(8) 0.0678 1.0000 Uani . U . . . .
C20 C 1.2417(10) 0.9080(12) 0.5027(10) 0.0887 1.0000 Uani . U . . . .
C21 C 1.2815(15) 0.8579(14) 0.4496(14) 0.1383 1.0000 Uani . U . . . .
C22 C -0.0076(7) 0.3878(5) 0.7770(5) 0.0355 1.0000 Uani . U . . . .
C23 C 0.0658(7) 0.3614(5) 0.7673(5) 0.0343 1.0000 Uani . U . . . .
C24 C 0.1096(7) 0.3917(6) 0.7102(5) 0.0353 1.0000 Uani . U . . . .
C25 C 0.1667(7) 0.3474(6) 0.6855(6) 0.0391 1.0000 Uani . U . . . .
C26 C 0.2027(8) 0.3729(6) 0.6303(5) 0.0394 1.0000 Uani . U . . . .
C27 C 0.1330(7) 0.4867(6) 0.6228(5) 0.0351 1.0000 Uani . U . . . .
C28 C 0.0943(7) 0.4631(5) 0.6778(5) 0.0343 1.0000 Uani . U . . . .
C29 C 0.1967(8) 0.6076(7) 0.3937(7) 0.0532 1.0000 Uani . U . . . .
C30 C 0.1600(8) 0.6736(7) 0.3655(8) 0.0581 1.0000 Uani . U . . . .
C31 C 0.0873(7) 0.6942(6) 0.3795(5) 0.0361 1.0000 Uani . U . . . .
C32 C 0.0518(7) 0.6433(6) 0.4227(5) 0.0343 1.0000 Uani . U . . . .
C33 C 0.0900(7) 0.5771(6) 0.4484(5) 0.0327 1.0000 Uani . U . . . .
C34 C 0.0502(7) 0.7643(6) 0.3474(5) 0.0356 1.0000 Uani . U . . . .
C35 C -0.0220(7) 0.7901(6) 0.3613(5) 0.0353 1.0000 Uani . U . . . .
C36 C 0.3713(8) 0.4871(6) 0.3757(5) 0.0430 1.0000 Uani . U . . . .
C37 C 0.4160(8) 0.4641(5) 0.3252(6) 0.0370 1.0000 Uani . U . . . .
C38 C 0.3961(7) 0.3970(5) 0.2859(5) 0.0314 1.0000 Uani . U . . . .
C39 C 0.3284(8) 0.3595(6) 0.2993(6) 0.0435 1.0000 Uani . U . . . .
C40 C 0.2876(9) 0.3866(6) 0.3519(6) 0.0479 1.0000 Uani . U . . . .
C41 C 0.4416(7) 0.3633(5) 0.2329(5) 0.0315 1.0000 Uani . U . . . .
C42 C 0.5160(7) 0.3919(6) 0.2207(5) 0.0351 1.0000 Uani . U . . . .
C43 C 0.5581(7) 0.3541(6) 0.1728(5) 0.0343 1.0000 Uani . U . . . .
C44 C 0.6368(8) 0.3806(6) 0.1596(6) 0.0409 1.0000 Uani . U . . . .
C45 C 0.6687(9) 0.3521(8) 0.1020(7) 0.0549 1.0000 Uani . U . . . .
C46 C 0.7438(11) 0.3735(11) 0.0886(8) 0.0804 1.0000 Uani . U . . . .
C47 C 0.7844(13) 0.4307(14) 0.1320(9) 0.1124 1.0000 Uani . U . . . .
C48 C 0.7514(11) 0.4588(11) 0.1889(9) 0.0875 1.0000 Uani . U . . . .
C49 C 0.6773(9) 0.4344(8) 0.2039(7) 0.0588 1.0000 Uani . U . . . .
C50 C 0.9128(11) 0.4099(14) 0.0818(13) 0.131(4) 1.0000 Uiso D U . . . .
C51 C 0.9961(13) 0.4121(13) 0.1154(14) 0.133(4) 1.0000 Uiso D U . . . .
C52 C 1.0350(15) 0.3412(13) 0.1491(13) 0.134(4) 1.0000 Uiso D U . . . .
C53 C 1.0949(15) 0.3292(13) 0.2131(12) 0.134(4) 1.0000 Uiso D U . . . .
C54 C 1.1125(16) 0.2518(12) 0.2475(13) 0.135(4) 1.0000 Uiso D U . . . .
C55 C 1.1386(16) 0.1870(13) 0.2034(11) 0.136(4) 1.0000 Uiso D U . . . .
C56 C 1.1088(16) 0.2220(16) 0.1321(12) 0.138(4) 1.0000 Uiso D U . . . .
C57 C 0.5966(14) 0.8026(14) 0.1660(11) 0.1215 1.0000 Uani . U . . . .
C58 C 0.9056(14) 0.1267(10) 0.2272(8) 0.0964 1.0000 Uani . U . . . .
H11 H 0.2219 0.6296 0.5653 0.0478 1.0000 Uiso R . . . . .
H21 H 0.4195 0.5366 0.5333 0.0404 1.0000 Uiso R . . . . .
H31 H 0.4903 0.6442 0.5814 0.0409 1.0000 Uiso R . . . . .
H51 H 0.2840 0.7371 0.6221 0.0544 1.0000 Uiso R . . . . .
H71 H 0.5341 0.7688 0.5948 0.0421 1.0000 Uiso R . . . . .
H101 H 0.6515 0.7888 0.5974 0.0410 1.0000 Uiso R . . . . .
H111 H 0.7787 0.8228 0.5859 0.0450 1.0000 Uiso R . . . . .
H131 H 0.7577 1.0128 0.7061 0.0575 1.0000 Uiso R . . . . .
H141 H 0.6329 0.9776 0.7206 0.0548 1.0000 Uiso R . . . . .
H151 H 0.9054 0.8532 0.6149 0.0506 1.0000 Uiso R . . . . .
H152 H 0.8754 0.9037 0.5489 0.0506 1.0000 Uiso R . . . . .
H161 H 1.0037 0.9375 0.6464 0.0521 1.0000 Uiso R . . . . .
H162 H 0.9729 0.9906 0.5825 0.0521 1.0000 Uiso R . . . . .
H171 H 1.0296 0.8419 0.5635 0.0588 1.0000 Uiso R . . . . .
H172 H 1.0037 0.8988 0.5013 0.0588 1.0000 Uiso R . . . . .
H181 H 1.1376 0.9151 0.5988 0.0637 1.0000 Uiso R . . . . .
H182 H 1.1106 0.9764 0.5407 0.0637 1.0000 Uiso R . . . . .
H191 H 1.1297 0.8894 0.4533 0.0811 1.0000 Uiso R . . . . .
H192 H 1.1547 0.8268 0.5108 0.0811 1.0000 Uiso R . . . . .
H201 H 1.2675 0.9022 0.5501 0.1009 1.0000 Uiso R . . . . .
H202 H 1.2432 0.9607 0.4888 0.1009 1.0000 Uiso R . . . . .
H211 H 1.3338 0.8751 0.4522 0.1689 1.0000 Uiso R . . . . .
H212 H 1.2807 0.8050 0.4632 0.1689 1.0000 Uiso R . . . . .
H213 H 1.2564 0.8636 0.4019 0.1689 1.0000 Uiso R . . . . .
H221 H -0.0306 0.4294 0.7489 0.0400 1.0000 Uiso R . . . . .
H251 H 0.1808 0.2989 0.7070 0.0493 1.0000 Uiso R . . . . .
H261 H 0.2404 0.3403 0.6133 0.0496 1.0000 Uiso R . . . . .
H271 H 0.1210 0.5357 0.6014 0.0427 1.0000 Uiso R . . . . .
H281 H 0.0565 0.4962 0.6940 0.0382 1.0000 Uiso R . . . . .
H291 H 0.2474 0.5953 0.3833 0.0610 1.0000 Uiso R . . . . .
H301 H 0.1864 0.7061 0.3360 0.0680 1.0000 Uiso R . . . . .
H321 H 0.0015 0.6544 0.4349 0.0379 1.0000 Uiso R . . . . .
H331 H 0.0639 0.5424 0.4763 0.0377 1.0000 Uiso R . . . . .
H351 H -0.0475 0.7632 0.3956 0.0420 1.0000 Uiso R . . . . .
H361 H 0.3865 0.5327 0.4020 0.0497 1.0000 Uiso R . . . . .
H371 H 0.4607 0.4929 0.3170 0.0439 1.0000 Uiso R . . . . .
H391 H 0.3110 0.3150 0.2723 0.0517 1.0000 Uiso R . . . . .
H401 H 0.2430 0.3581 0.3609 0.0556 1.0000 Uiso R . . . . .
H421 H 0.5367 0.4368 0.2451 0.0407 1.0000 Uiso R . . . . .
H451 H 0.6399 0.3167 0.0704 0.0640 1.0000 Uiso R . . . . .
H461 H 0.7672 0.3495 0.0513 0.0928 1.0000 Uiso R . . . . .
H481 H 0.7801 0.4947 0.2201 0.1103 1.0000 Uiso R . . . . .
H491 H 0.6557 0.4555 0.2435 0.0732 1.0000 Uiso R . . . . .
H501 H 0.9103 0.4299 0.0345 0.1631 1.0000 Uiso R . . . . .
H502 H 0.8980 0.3570 0.0797 0.1631 1.0000 Uiso R . . . . .
H511 H 1.0288 0.4303 0.0822 0.1656 1.0000 Uiso R . . . . .
H512 H 0.9939 0.4495 0.1519 0.1656 1.0000 Uiso R . . . . .
H521 H 1.0572 0.3165 0.1114 0.1669 1.0000 Uiso R . . . . .
H522 H 0.9917 0.3120 0.1602 0.1669 1.0000 Uiso R . . . . .
H531 H 1.1418 0.3505 0.2006 0.1674 1.0000 Uiso R . . . . .
H532 H 1.0778 0.3589 0.2505 0.1674 1.0000 Uiso R . . . . .
H541 H 1.1544 0.2601 0.2845 0.1685 1.0000 Uiso R . . . . .
H542 H 1.0683 0.2340 0.2678 0.1685 1.0000 Uiso R . . . . .
H551 H 1.1934 0.1808 0.2066 0.1693 1.0000 Uiso R . . . . .
H552 H 1.1154 0.1389 0.2124 0.1693 1.0000 Uiso R . . . . .
H561 H 1.1168 0.1901 0.0926 0.1724 1.0000 Uiso R . . . . .
H562 H 1.1326 0.2708 0.1274 0.1724 1.0000 Uiso R . . . . .
H563 H 1.0546 0.2289 0.1332 0.1724 1.0000 Uiso R . . . . .
H571 H 0.6466 0.8147 0.1903 0.1500 1.0000 Uiso R . . . . .
H572 H 0.5578 0.8246 0.1912 0.1500 1.0000 Uiso R . . . . .
H573 H 0.5902 0.7481 0.1639 0.1500 1.0000 Uiso R . . . . .
H581 H 0.9238 0.1217 0.2769 0.1127 1.0000 Uiso R . . . . .
H582 H 0.9355 0.1647 0.2068 0.1127 1.0000 Uiso R . . . . .
H583 H 0.8525 0.1418 0.2213 0.1127 1.0000 Uiso R . . . . .
H580 H 0.8932 0.0704 0.1487 0.0854 1.0000 Uiso R . . . . .
H570 H 0.5409 0.8148 0.0809 0.1144 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05591(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 . O4 . 2.363(8) yes
Cd1 . O6 . 3.030(10) yes
Cd1 . O7 . 2.440(8) yes
Cd1 . N1 . 2.399(9) yes
Cd1 . N3 . 2.317(8) yes
Cd1 . N4 . 2.359(9) yes
Cd1 . N6 . 2.341(8) yes
O1 . C12 . 1.342(13) yes
O1 . C15 . 1.401(12) yes
O2 . C47 . 1.41(2) yes
O2 . C50 . 1.457(5) yes
O3 . N7 . 1.134(14) yes
O4 . N7 . 1.189(13) yes
O5 . N7 . 1.312(18) yes
O6 . N8 . 1.281(16) yes
O7 . N8 . 1.247(15) yes
O8 . N8 . 1.224(13) yes
O57 . C57 . 1.32(2) yes
O57 . H570 . 0.900 no
O58 . C58 . 1.387(17) yes
O58 . H580 . 0.900 no
N1 . C1 . 1.332(13) yes
N1 . C2 . 1.328(14) yes
N2 . C23 4_556 1.338(14) yes
N2 . C6 . 1.331(12) yes
N3 . C26 . 1.364(13) yes
N3 . C27 . 1.361(14) yes
N4 . C29 . 1.351(13) yes
N4 . C33 . 1.312(14) yes
N5 . C34 4_545 1.340(12) yes
N5 . C41 . 1.324(13) yes
N6 . C36 . 1.378(15) yes
N6 . C40 . 1.330(13) yes
C1 . C5 . 1.396(16) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.401(15) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.403(14) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.396(17) yes
C4 . C6 . 1.506(15) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.386(15) yes
C7 . C8 . 1.389(15) yes
C7 . H71 . 0.950 no
C8 . C22 4_556 1.414(14) yes
C8 . C9 . 1.496(16) yes
C9 . C10 . 1.371(15) yes
C9 . C14 . 1.418(15) yes
C10 . C11 . 1.386(16) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.407(15) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.386(15) yes
C13 . C14 . 1.368(17) yes
C13 . H131 . 0.950 no
C14 . H141 . 0.950 no
C15 . C16 . 1.471(17) yes
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C16 . C17 . 1.546(15) yes
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C17 . C18 . 1.518(18) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C18 . C19 . 1.502(17) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . C20 . 1.56(2) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C20 . C21 . 1.55(2) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . C23 . 1.386(16) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.488(13) yes
C24 . C25 . 1.379(15) yes
C24 . C28 . 1.388(14) yes
C25 . C26 . 1.354(14) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.366(13) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C29 . C30 . 1.378(17) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.369(17) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.395(14) yes
C31 . C34 . 1.466(15) yes
C32 . C33 . 1.379(15) yes
C32 . H321 . 0.950 no
C33 . H331 . 0.950 no
C34 . C35 . 1.384(16) yes
C35 . C43 4_555 1.388(15) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.361(15) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.395(14) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.392(16) yes
C38 . C41 . 1.471(13) yes
C39 . C40 . 1.372(14) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
C41 . C42 . 1.428(16) yes
C42 . C43 . 1.393(14) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.491(16) yes
C44 . C45 . 1.371(16) yes
C44 . C49 . 1.379(18) yes
C45 . C46 . 1.41(2) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.41(3) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.37(3) yes
C48 . C49 . 1.41(2) yes
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
C50 . C51 . 1.5001(5) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C51 . C52 . 1.5001(5) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C52 . C53 . 1.5000(5) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.5000(5) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.5000(5) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.5000(5) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.950 no
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 . Cd1 . O6 . 127.9(3) yes
O4 . Cd1 . O7 . 86.0(3) yes
O6 . Cd1 . O7 . 45.9(3) yes
O4 . Cd1 . N1 . 80.8(3) yes
O6 . Cd1 . N1 . 142.3(3) yes
O7 . Cd1 . N1 . 165.2(3) yes
O4 . Cd1 . N3 . 84.3(3) yes
O6 . Cd1 . N3 . 70.7(3) yes
O7 . Cd1 . N3 . 80.1(3) yes
N1 . Cd1 . N3 . 91.8(3) yes
O4 . Cd1 . N4 . 163.2(3) yes
O6 . Cd1 . N4 . 68.8(3) yes
O7 . Cd1 . N4 . 110.2(4) yes
N1 . Cd1 . N4 . 83.6(3) yes
N3 . Cd1 . N4 . 102.3(3) yes
O4 . Cd1 . N6 . 85.6(3) yes
O6 . Cd1 . N6 . 106.6(3) yes
O7 . Cd1 . N6 . 87.0(3) yes
N1 . Cd1 . N6 . 98.7(3) yes
N3 . Cd1 . N6 . 164.1(3) yes
N4 . Cd1 . N6 . 90.7(3) yes
C12 . O1 . C15 . 118.1(8) yes
C47 . O2 . C50 . 125.9(18) yes
Cd1 . O4 . N7 . 129.4(8) yes
Cd1 . O6 . N8 . 81.3(7) yes
Cd1 . O7 . N8 . 110.6(7) yes
C57 . O57 . H570 . 104.2 no
C58 . O58 . H580 . 98.3 no
Cd1 . N1 . C1 . 119.2(8) yes
Cd1 . N1 . C2 . 123.2(6) yes
C1 . N1 . C2 . 117.6(9) yes
C23 4_556 N2 . C6 . 117.9(10) yes
Cd1 . N3 . C26 . 117.0(7) yes
Cd1 . N3 . C27 . 126.1(7) yes
C26 . N3 . C27 . 115.6(8) yes
Cd1 . N4 . C29 . 113.5(8) yes
Cd1 . N4 . C33 . 127.0(6) yes
C29 . N4 . C33 . 118.7(10) yes
C34 4_545 N5 . C41 . 119.3(10) yes
Cd1 . N6 . C36 . 127.1(7) yes
Cd1 . N6 . C40 . 116.7(7) yes
C36 . N6 . C40 . 114.1(9) yes
O5 . N7 . O4 . 110.1(12) yes
O5 . N7 . O3 . 115.2(13) yes
O4 . N7 . O3 . 132.8(15) yes
O6 . N8 . O7 . 121.2(10) yes
O6 . N8 . O8 . 117.0(13) yes
O7 . N8 . O8 . 121.6(12) yes
N1 . C1 . C5 . 123.7(11) yes
N1 . C1 . H11 . 117.8 no
C5 . C1 . H11 . 118.5 no
N1 . C2 . C3 . 124.1(9) yes
N1 . C2 . H21 . 117.5 no
C3 . C2 . H21 . 118.5 no
C2 . C3 . C4 . 117.5(11) yes
C2 . C3 . H31 . 121.1 no
C4 . C3 . H31 . 121.4 no
C3 . C4 . C5 . 118.8(10) yes
C3 . C4 . C6 . 120.5(11) yes
C5 . C4 . C6 . 120.6(9) yes
C1 . C5 . C4 . 118.2(10) yes
C1 . C5 . H51 . 120.8 no
C4 . C5 . H51 . 121.0 no
C4 . C6 . N2 . 113.7(10) yes
C4 . C6 . C7 . 122.9(9) yes
N2 . C6 . C7 . 123.5(9) yes
C6 . C7 . C8 . 120.0(9) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 119.9 no
C22 4_556 C8 . C7 . 116.0(11) yes
C22 4_556 C8 . C9 . 121.9(9) yes
C7 . C8 . C9 . 122.0(9) yes
C8 . C9 . C10 . 120.9(9) yes
C8 . C9 . C14 . 121.2(9) yes
C10 . C9 . C14 . 117.9(11) yes
C9 . C10 . C11 . 121.2(10) yes
C9 . C10 . H101 . 119.2 no
C11 . C10 . H101 . 119.5 no
C10 . C11 . C12 . 121.4(10) yes
C10 . C11 . H111 . 119.3 no
C12 . C11 . H111 . 119.3 no
C11 . C12 . O1 . 125.2(10) yes
C11 . C12 . C13 . 116.6(11) yes
O1 . C12 . C13 . 118.2(10) yes
C12 . C13 . C14 . 122.5(11) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 118.6 no
C9 . C14 . C13 . 120.4(10) yes
C9 . C14 . H141 . 119.6 no
C13 . C14 . H141 . 119.9 no
O1 . C15 . C16 . 110.9(9) yes
O1 . C15 . H151 . 108.7 no
C16 . C15 . H151 . 108.9 no
O1 . C15 . H152 . 109.6 no
C16 . C15 . H152 . 109.2 no
H151 . C15 . H152 . 109.5 no
C15 . C16 . C17 . 112.0(10) yes
C15 . C16 . H161 . 108.9 no
C17 . C16 . H161 . 109.4 no
C15 . C16 . H162 . 108.6 no
C17 . C16 . H162 . 108.4 no
H161 . C16 . H162 . 109.5 no
C16 . C17 . C18 . 115.3(10) yes
C16 . C17 . H171 . 107.5 no
C18 . C17 . H171 . 108.0 no
C16 . C17 . H172 . 108.5 no
C18 . C17 . H172 . 108.1 no
H171 . C17 . H172 . 109.5 no
C17 . C18 . C19 . 112.7(11) yes
C17 . C18 . H181 . 108.7 no
C19 . C18 . H181 . 108.2 no
C17 . C18 . H182 . 108.7 no
C19 . C18 . H182 . 109.1 no
H181 . C18 . H182 . 109.5 no
C18 . C19 . C20 . 113.5(13) yes
C18 . C19 . H191 . 107.6 no
C20 . C19 . H191 . 108.2 no
C18 . C19 . H192 . 108.5 no
C20 . C19 . H192 . 109.4 no
H191 . C19 . H192 . 109.5 no
C19 . C20 . C21 . 108.3(17) yes
C19 . C20 . H201 . 109.0 no
C21 . C20 . H201 . 110.6 no
C19 . C20 . H202 . 110.1 no
C21 . C20 . H202 . 109.3 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . H211 . 107.1 no
C20 . C21 . H212 . 110.0 no
H211 . C21 . H212 . 109.5 no
C20 . C21 . H213 . 111.3 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C8 4_546 C22 . C23 . 120.2(10) yes
C8 4_546 C22 . H221 . 119.7 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . N2 4_546 122.4(9) yes
C22 . C23 . C24 . 122.8(9) yes
N2 4_546 C23 . C24 . 114.6(10) yes
C23 . C24 . C25 . 120.2(9) yes
C23 . C24 . C28 . 123.0(10) yes
C25 . C24 . C28 . 116.8(9) yes
C24 . C25 . C26 . 120.0(10) yes
C24 . C25 . H251 . 120.3 no
C26 . C25 . H251 . 119.8 no
N3 . C26 . C25 . 124.1(10) yes
N3 . C26 . H261 . 117.8 no
C25 . C26 . H261 . 118.1 no
N3 . C27 . C28 . 122.4(9) yes
N3 . C27 . H271 . 118.5 no
C28 . C27 . H271 . 119.1 no
C24 . C28 . C27 . 121.0(10) yes
C24 . C28 . H281 . 119.7 no
C27 . C28 . H281 . 119.3 no
N4 . C29 . C30 . 120.5(12) yes
N4 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 119.9 no
C29 . C30 . C31 . 122.2(11) yes
C29 . C30 . H301 . 118.9 no
C31 . C30 . H301 . 118.9 no
C30 . C31 . C32 . 115.7(10) yes
C30 . C31 . C34 . 120.2(9) yes
C32 . C31 . C34 . 124.1(11) yes
C31 . C32 . C33 . 120.0(10) yes
C31 . C32 . H321 . 120.0 no
C33 . C32 . H321 . 120.0 no
C32 . C33 . N4 . 122.9(9) yes
C32 . C33 . H331 . 118.5 no
N4 . C33 . H331 . 118.7 no
C31 . C34 . N5 4_555 115.5(10) yes
C31 . C34 . C35 . 123.2(9) yes
N5 4_555 C34 . C35 . 121.3(9) yes
C43 4_555 C35 . C34 . 122.2(10) yes
C43 4_555 C35 . H351 . 118.9 no
C34 . C35 . H351 . 118.9 no
N6 . C36 . C37 . 124.9(10) yes
N6 . C36 . H361 . 117.6 no
C37 . C36 . H361 . 117.5 no
C36 . C37 . C38 . 119.3(11) yes
C36 . C37 . H371 . 120.7 no
C38 . C37 . H371 . 120.0 no
C37 . C38 . C39 . 116.6(9) yes
C37 . C38 . C41 . 124.9(10) yes
C39 . C38 . C41 . 118.5(9) yes
C38 . C39 . C40 . 119.8(10) yes
C38 . C39 . H391 . 119.8 no
C40 . C39 . H391 . 120.3 no
C39 . C40 . N6 . 125.1(11) yes
C39 . C40 . H401 . 117.4 no
N6 . C40 . H401 . 117.5 no
C38 . C41 . N5 . 115.1(10) yes
C38 . C41 . C42 . 123.1(9) yes
N5 . C41 . C42 . 121.6(9) yes
C41 . C42 . C43 . 120.0(10) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C35 4_545 115.6(11) yes
C42 . C43 . C44 . 122.0(10) yes
C35 4_545 C43 . C44 . 122.4(10) yes
C43 . C44 . C45 . 119.6(11) yes
C43 . C44 . C49 . 120.8(11) yes
C45 . C44 . C49 . 119.6(13) yes
C44 . C45 . C46 . 121.7(14) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 118.7 no
C45 . C46 . C47 . 118.9(15) yes
C45 . C46 . H461 . 120.7 no
C47 . C46 . H461 . 120.4 no
O2 . C47 . C46 . 121.3(18) yes
O2 . C47 . C48 . 119.9(17) yes
C46 . C47 . C48 . 118.4(17) yes
C47 . C48 . C49 . 122.2(16) yes
C47 . C48 . H481 . 118.5 no
C49 . C48 . H481 . 119.3 no
C48 . C49 . C44 . 119.0(14) yes
C48 . C49 . H491 . 120.2 no
C44 . C49 . H491 . 120.8 no
O2 . C50 . C51 . 113.1(19) yes
O2 . C50 . H501 . 110.7 no
C51 . C50 . H501 . 108.0 no
O2 . C50 . H502 . 109.1 no
C51 . C50 . H502 . 106.4 no
H501 . C50 . H502 . 109.5 no
C50 . C51 . C52 . 121(2) yes
C50 . C51 . H511 . 110.9 no
C52 . C51 . H511 . 106.0 no
C50 . C51 . H512 . 101.2 no
C52 . C51 . H512 . 108.0 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . C53 . 133(2) yes
C51 . C52 . H521 . 104.8 no
C53 . C52 . H521 . 103.4 no
C51 . C52 . H522 . 101.7 no
C53 . C52 . H522 . 103.6 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 123(2) yes
C52 . C53 . H531 . 105.9 no
C54 . C53 . H531 . 108.8 no
C52 . C53 . H532 . 105.6 no
C54 . C53 . H532 . 103.2 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 119(2) yes
C53 . C54 . H541 . 106.0 no
C55 . C54 . H541 . 105.1 no
C53 . C54 . H542 . 109.5 no
C55 . C54 . H542 . 107.2 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . C56 . 95.7(19) yes
C54 . C55 . H551 . 114.8 no
C56 . C55 . H551 . 109.1 no
C54 . C55 . H552 . 113.0 no
C56 . C55 . H552 . 114.2 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . H561 . 113.4 no
C55 . C56 . H562 . 109.9 no
H561 . C56 . H562 . 109.5 no
C55 . C56 . H563 . 104.9 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
O57 . C57 . H571 . 110.4 no
O57 . C57 . H572 . 110.3 no
H571 . C57 . H572 . 109.5 no
O57 . C57 . H573 . 107.7 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
O58 . C58 . H581 . 109.4 no
O58 . C58 . H582 . 110.0 no
H581 . C58 . H582 . 109.5 no
O58 . C58 . H583 . 109.0 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-11 7 7 x .
-16 0 8 x .
-14 1 5 x .
-16 2 10 x .
10 3 1 x .
6 2 14 x .
-2 1 19 x .
-15 6 16 x .
-13 5 9 x .
-11 6 8 x .
7 1 8 x .
-15 6 2 x .
-14 2 14 x .
-13 6 10 x .
-14 0 12 x .
-15 10 4 x .
-14 3 7 x .
-14 14 4 x .
13 2 3 x .
-11 4 8 x .
-14 2 10 x .
-11 6 6 x .
-12 3 3 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JMK155_4_123K
_database_code_depnum_ccdc_archive 'CCDC 1402485'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_audit_creation_date             2015-02-10
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'P21 in P2/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'M. Klein'


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.000 0.000 563 175 ' '
2 0.921 0.189 -0.071 71 22 ' '
3 0.079 0.811 0.071 71 23 ' '
4 0.500 0.500 0.500 563 178 ' '
5 0.921 0.311 0.429 71 21 ' '
6 0.079 0.689 0.571 71 23 ' '
_platon_squeeze_details          
;
this equates to 443e-/cell thus, 110.7 e-/formula which can be rationalised as
1 CHCl3 molecule per 1 Cd atom.
All the concerning formulae and numbers have been modified to keep account of
this result.
;



# start Validation Reply Form

_vrf_CHEMW03_JMK155_4_123K       
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE procedure has been used to treat the solvent region
[See above for details]
2 molecules of CHCl3 per formula unit (or 1 molecule of CHCl3 per Cd atom) were
added to the formulae.
;

_vrf_RFACG01_JMK155_4_123K       
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: Diffraction quality decreases very sharply at high angles
[see table from xprep below]
;

_vrf_PLAT051_JMK155_4_123K       
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      24.04 %     
RESPONSE: SQUEEZE procedure has been used to treat the solvent region
[See above for details]
2 molecules of CHCl3 per formula unit (or 1 molecule of CHCl3 per Cd atom) were
added to the formulae.
;


_vrf_PLAT201_JMK155_4_123K       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         11 Report
RESPONSE: Carbon atoms on two aliphatic chains had to be refiened isotropically
due to the high thermal motion. This is not unexpected.
One NO3 group is disordered over two possible orientations
;


_vrf_PLAT974_JMK155_4_123K       
;
PROBLEM: Check Calcd Negative Residual Density on     Cd1      -4.38 eA-3  
RESPONSE: Probably due to the absorption correction dealing with heavy atoms and
Cu radiation.
;


_vrf_PLAT041_JMK155_4_123K       
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: SQUEEZE procedure has been used to treat the solvent region
[See above for details]
2 molecules of CHCl3 per formula unit (or 1 molecule of CHCl3 per Cd atom) were
added to the formulae.
;


_vrf_PLAT082_JMK155_4_123K       
;
PROBLEM: High R1 Value ..................................       0.13 Report
RESPONSE: Diffraction quality decreases very sharply at high angles
[see table from xprep below]
;
_vrf_PLAT084_JMK155_4_123K       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.35 Report
RESPONSE: Diffraction quality decreases very sharply at high angles
[see table from xprep below]
;
#end of refcif 
_cell_length_a                   25.945(6)
_cell_length_b                   24.578(5)
_cell_length_c                   17.527(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.069(9)
_cell_angle_gamma                90
_cell_volume                     11174.7(17)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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'
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'
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'
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'


_cell_formula_units_Z            4

# Given Formula = C107 H103 Cd2 Cl9 N16 O16 
# Dc =      1.43 Fooo =   4472.00 Mu =     56.01 M =   2412.97
# Found Formula = C105 H101 Cd2 Cl3 N16 O16.00 
# Dc =      1.29 FOOO =   4472.00 Mu =     42.55 M =   2174.22

_chemical_formula_sum            'C107 H103 Cd2 Cl9 N16 O16'
_chemical_formula_moiety         '[C104 H100 Cd2 N16 O16].3(CHCl3)'
_chemical_formula_weight         2412.97


_cell_measurement_reflns_used    7992
_cell_measurement_theta_min      30
_cell_measurement_theta_max      66
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4472
_exptl_absorpt_coefficient_mu    5.601

# Sheldrick geometric approximatio 0.58 0.63 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.63
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            76477
_reflns_number_total             19048
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 19048 
# Theoretical number of reflections is about 40315 


_diffrn_reflns_theta_min         3.512
_diffrn_reflns_theta_max         67.534
_diffrn_measured_fraction_theta_max 0.945

_diffrn_reflns_theta_full        67.532
_diffrn_measured_fraction_theta_full 0.945


_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -30
_reflns_limit_h_max              30
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.94
_refine_diff_density_max         2.26


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         19017
_refine_ls_number_restraints     1323
_refine_ls_number_parameters     1232
_oxford_refine_ls_R_factor_ref   0.1419
_refine_ls_wR_factor_ref         0.3513
_refine_ls_goodness_of_fit_ref   1.0024
_refine_ls_shift/su_max          0.0040600
_refine_ls_shift/su_mean         0.0001152


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        19027
_refine_ls_R_factor_all          0.1419
_refine_ls_wR_factor_all         0.3513

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                16811
_refine_ls_R_factor_gt           0.1340
_refine_ls_wR_factor_gt          0.3465

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 17.4 26.3 12.0 2.77 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cd1 Cd 0.20424(2) 0.78597(3) 0.70858(4) 0.0449 1.0000 Uani . U . . . .
Cd2 Cd 0.29270(3) 0.28092(3) 0.81086(4) 0.0557 1.0000 Uani . U . . . .
Cl1 Cl 0.2099(3) 1.0763(3) 0.6980(3) 0.1640 1.0000 Uani . U . . . .
Cl2 Cl 0.2566(4) 0.9986(3) 0.5998(4) 0.2076 1.0000 Uani . U . . . .
Cl3 Cl 0.2996(2) 1.1067(2) 0.6168(4) 0.1452 1.0000 Uani . U . . . .
O1 O 0.2598(7) 0.4042(6) 0.9111(11) 0.1696 1.0000 Uani . U . . . .
O2 O 0.2525(3) 0.7395(3) 0.8037(4) 0.0600 1.0000 Uani . U . . . .
O3 O 0.3530(12) 0.2132(9) 0.662(2) 0.1063 0.3500 Uani . . . . 2 .
O4 O 0.2910(4) 0.7356(4) 0.9139(4) 0.0783 1.0000 Uani . U . . . .
O5 O 0.2912(3) 0.8101(3) 0.8489(4) 0.0642 1.0000 Uani . U . . . .
O6 O 0.1561(4) 0.7967(4) 0.5924(5) 0.0869 1.0000 Uani . U . . . .
O8 O 0.1222(5) 0.8628(5) 0.5228(6) 0.1084 1.0000 Uani . U . . . .
O9 O 0.1503(4) 0.8739(4) 0.6334(6) 0.0902 1.0000 Uani . U . . . .
O15 O 0.3621(11) 0.2179(11) 0.7771(17) 0.081(7) 0.3500 Uiso . . . . 2 .
O24 O 0.2266(5) 0.3375(5) 0.8650(7) 0.1078 1.0000 Uani . U . . . .
O26 O 0.1951(6) 0.3754(7) 0.9588(8) 0.1405 1.0000 Uani . U . . . .
O27 O 0.3368(5) 0.2231(5) 0.7258(8) 0.0725(14) 0.6500 Uiso . U . . 1 .
O29 O 0.4015(4) 0.1717(6) 0.6886(8) 0.1287 1.0000 Uani . U . . . .
O30 O 0.3906(5) 0.1849(7) 0.7985(9) 0.0875 0.6500 Uani . U . . 1 .
O51 O 0.5702(10) 0.3247(9) 1.4370(8) 0.2080 1.0000 Uani . U . . . .
O73 O 0.0947(5) -0.0233(5) 1.3902(5) 0.1026 1.0000 Uani . U . . . .
O104 O 0.0295(6) 0.1043(8) 0.1893(9) 0.1564 1.0000 Uani . U . . . .
O118 O 0.3998(9) 0.5069(7) 0.1310(8) 0.1775 1.0000 Uani . U . . . .
N1 N 0.2277(3) 0.7076(3) 0.6413(5) 0.0554 1.0000 Uani . U . . . .
N2 N 0.2957(3) 0.5239(3) 0.5840(4) 0.0496 1.0000 Uani . U . . . .
N3 N 0.3105(5) 0.3474(4) 0.7214(5) 0.0805 1.0000 Uani . U . . . .
N4 N 0.2677(5) 0.2088(4) 0.8891(6) 0.0722 1.0000 Uani . U . . . .
N5 N 0.1971(3) 0.0276(3) 0.9414(5) 0.0524 1.0000 Uani . U . . . .
N6 N 0.1863(3) -0.1454(3) 0.7954(5) 0.0564 1.0000 Uani . U . . . .
N7 N 0.3648(3) 0.3063(4) 0.8796(5) 0.0612 1.0000 Uani . U . . . .
N8 N 0.5487(3) 0.3360(4) 0.9572(5) 0.0578 1.0000 Uani . U . . . .
N9 N 0.7238(3) 0.3259(3) 0.8474(5) 0.0474 1.0000 Uani . U . . . .
N10 N 0.2246(4) 0.2519(6) 0.7294(6) 0.0868 1.0000 Uani . U . . . .
N11 N 0.0462(4) 0.2133(6) 0.6473(7) 0.1004 1.0000 Uani . U . . . .
N12 N -0.1314(3) 0.2422(4) 0.7406(5) 0.0577 1.0000 Uani . U . . . .
N13 N 0.2790(3) 0.7619(3) 0.8559(4) 0.0500 1.0000 Uani . U . . . .
N14 N 0.1413(4) 0.8425(6) 0.5776(7) 0.0816 1.0000 Uani . U . . . .
N15 N 0.2266(5) 0.3593(6) 0.9195(8) 0.0930 1.0000 Uani . U . . . .
N16 N 0.3749(4) 0.1966(5) 0.7282(7) 0.0700 1.0000 Uani . U . . . .
C1 C 0.2481(4) 0.7105(4) 0.5705(5) 0.0505 1.0000 Uani . U . . . .
C2 C 0.2668(4) 0.6656(4) 0.5341(5) 0.0511 1.0000 Uani . U . . . .
C3 C 0.2683(4) 0.6146(4) 0.5696(5) 0.0450 1.0000 Uani . U . . . .
C4 C 0.2472(5) 0.6124(4) 0.6418(6) 0.0700 1.0000 Uani . U . . . .
C5 C 0.2277(5) 0.6588(5) 0.6726(7) 0.0725 1.0000 Uani . U . . . .
C6 C 0.2914(4) 0.5654(4) 0.5370(5) 0.0440 1.0000 Uani . U . . . .
C7 C 0.3089(4) 0.5636(4) 0.4615(5) 0.0481 1.0000 Uani . U . . . .
C8 C 0.3312(4) 0.5171(4) 0.4322(6) 0.0512 1.0000 Uani . U . . . .
C9 C 0.3345(4) 0.4717(4) 0.4848(6) 0.0501 1.0000 Uani . U . . . .
C10 C 0.3161(4) 0.4767(4) 0.5585(6) 0.0497 1.0000 Uani . U . . . .
C11 C 0.3496(5) 0.5128(4) 0.3557(6) 0.0622 1.0000 Uani . U . . . .
C12 C 0.3445(9) 0.5562(7) 0.3030(9) 0.1169 1.0000 Uani . U . . . .
C13 C 0.3617(9) 0.5537(7) 0.2308(9) 0.1317 1.0000 Uani . U . . . .
C14 C 0.3800(10) 0.5043(8) 0.2053(10) 0.1390 1.0000 Uani . U . . . .
C15 C 0.3890(7) 0.4596(7) 0.2557(9) 0.1026 1.0000 Uani . U . . . .
C16 C 0.3711(5) 0.4654(6) 0.3262(8) 0.0843 1.0000 Uani . U . . . .
C17 C 0.3162(5) 0.4322(4) 0.6143(6) 0.0587 1.0000 Uani . U . . . .
C18 C 0.3054(7) 0.4408(5) 0.6885(7) 0.0919 1.0000 Uani . U . . . .
C19 C 0.3021(8) 0.3994(5) 0.7385(7) 0.1011 1.0000 Uani . U . . . .
C20 C 0.3236(6) 0.3387(5) 0.6492(7) 0.0731 1.0000 Uani . U . . . .
C21 C 0.3282(5) 0.3790(4) 0.5956(6) 0.0664 1.0000 Uani . U . . . .
C22 C 0.2421(5) 0.2132(5) 0.9564(7) 0.0693 1.0000 Uani . U . . . .
C23 C 0.2206(6) 0.1675(5) 0.9930(6) 0.0703 1.0000 Uani . U . . . .
C24 C 0.2248(4) 0.1177(4) 0.9588(6) 0.0563 1.0000 Uani . U . . . .
C25 C 0.2516(5) 0.1141(4) 0.8943(7) 0.0616 1.0000 Uani . U . . . .
C26 C 0.2716(4) 0.1603(4) 0.8601(7) 0.0590 1.0000 Uani . U . . . .
C27 C 0.1997(4) 0.0681(4) 0.9906(6) 0.0502 1.0000 Uani . U . . . .
C28 C 0.1835(4) 0.0626(4) 1.0657(6) 0.0530 1.0000 Uani . U . . . .
C29 C 0.1629(4) 0.0140(4) 1.0896(6) 0.0518 1.0000 Uani . U . . . .
C30 C 0.1600(4) -0.0281(4) 1.0379(5) 0.0491 1.0000 Uani . U . . . .
C31 C 0.1779(4) -0.0194(4) 0.9641(6) 0.0502 1.0000 Uani . U . . . .
C32 C 0.1462(4) 0.0047(4) 1.1715(6) 0.0566 1.0000 Uani . U . . . .
C33 C 0.1676(8) 0.0314(8) 1.2309(8) 0.1220 1.0000 Uani . U . . . .
C34 C 0.1500(9) 0.0244(9) 1.3032(9) 0.1381 1.0000 Uani . U . . . .
C35 C 0.1138(6) -0.0113(6) 1.3206(7) 0.0772 1.0000 Uani . U . . . .
C36 C 0.0919(6) -0.0391(6) 1.2604(7) 0.0872 1.0000 Uani . U . . . .
C37 C 0.1082(6) -0.0325(5) 1.1880(7) 0.0761 1.0000 Uani . U . . . .
C38 C 0.1113(9) 0.0110(9) 1.4532(9) 0.1331 1.0000 Uani . U . . . .
C39 C 0.0752(7) 0.0024(7) 1.5193(8) 0.1045 1.0000 Uani . U . . . .
C40 C 0.0876(9) 0.0282(9) 1.5878(10) 0.1355 1.0000 Uani . U . . . .
C41 C 0.0515(10) 0.0308(9) 1.6520(10) 0.1433 1.0000 Uani . U . . . .
C42 C 0.0673(12) 0.0574(13) 1.7240(13) 0.2064 1.0000 Uani . U . . . .
C43 C 0.1786(4) -0.0637(4) 0.9056(5) 0.0448 1.0000 Uani . U . . . .
C44 C 0.1648(4) -0.1180(4) 0.9211(6) 0.0528 1.0000 Uani . U . . . .
C45 C 0.1708(4) -0.1553(5) 0.8660(6) 0.0586 1.0000 Uani . U . . . .
C46 C 0.1993(5) -0.0964(4) 0.7807(6) 0.0622 1.0000 Uani . U . . . .
C47 C 0.1960(5) -0.0532(4) 0.8336(6) 0.0617 1.0000 Uani . U . . . .
C48 C 0.3661(4) 0.3119(5) 0.9562(6) 0.0628 1.0000 Uani . U . . . .
C49 C 0.4105(4) 0.3201(6) 0.9981(6) 0.0686 1.0000 Uani . U . . . .
C50 C 0.4557(4) 0.3272(6) 0.9596(6) 0.0661 1.0000 Uani . U . . . .
C51 C 0.4540(4) 0.3246(7) 0.8825(6) 0.0801 1.0000 Uani . U . . . .
C52 C 0.4076(4) 0.3147(6) 0.8453(6) 0.0714 1.0000 Uani . U . . . .
C53 C 0.5058(4) 0.3356(7) 1.0009(6) 0.0743 1.0000 Uani . U . . . .
C54 C 0.5086(5) 0.3367(8) 1.0793(7) 0.0974 1.0000 Uani . U . . . .
C55 C 0.5570(5) 0.3408(9) 1.1139(7) 0.1063 1.0000 Uani . U . . . .
C56 C 0.5985(4) 0.3452(8) 1.0698(7) 0.0997 1.0000 Uani . U . . . .
C57 C 0.5926(4) 0.3419(6) 0.9909(6) 0.0649 1.0000 Uani . U . . . .
C58 C 0.5632(6) 0.3356(10) 1.2011(8) 0.1190 1.0000 Uani . U . . . .
C59 C 0.5203(8) 0.3208(12) 1.2439(10) 0.1538 1.0000 Uani . U . . . .
C60 C 0.5271(10) 0.3196(13) 1.3217(11) 0.1654 1.0000 Uani . U . . . .
C61 C 0.5707(13) 0.3300(13) 1.3637(12) 0.1691 1.0000 Uani . U . . . .
C62 C 0.6091(10) 0.3312(11) 1.3206(11) 0.1476 1.0000 Uani . U . . . .
C63 C 0.6078(8) 0.3408(11) 1.2384(10) 0.1467 1.0000 Uani . U . . . .
C64 C 0.5958(13) 0.3242(13) 1.4823(9) 0.1941 1.0000 Uani D U . . . .
C65 C 0.5836(11) 0.3180(12) 1.5640(9) 0.1896 1.0000 Uani D U . . . .
C66 C 0.5502(13) 0.3586(12) 1.6010(12) 0.2158 1.0000 Uani D U . . . .
C67 C 0.5398(13) 0.3487(11) 1.6826(13) 0.2167 1.0000 Uani D U . . . .
C68 C 0.5023(15) 0.3895(13) 1.709(2) 0.2882 1.0000 Uani D U . . . .
C71 C 0.6386(4) 0.3386(5) 0.9405(6) 0.0536 1.0000 Uani . U . . . .
C72 C 0.6856(4) 0.3616(5) 0.9599(6) 0.0560 1.0000 Uani . U . . . .
C73 C 0.7263(4) 0.3561(5) 0.9102(6) 0.0541 1.0000 Uani . U . . . .
C74 C 0.6785(4) 0.3038(5) 0.8295(6) 0.0572 1.0000 Uani . U . . . .
C75 C 0.6350(4) 0.3102(5) 0.8745(6) 0.0521 1.0000 Uani . U . . . .
C76 C 0.2260(4) 0.2281(5) 0.6638(6) 0.0588 1.0000 Uani . U . . . .
C77 C 0.1844(4) 0.2124(5) 0.6210(6) 0.0547 1.0000 Uani . U . . . .
C78 C 0.1367(5) 0.2212(9) 0.6470(9) 0.1186 1.0000 Uani . U . . . .
C79 C 0.1357(6) 0.2349(13) 0.7209(12) 0.1890 1.0000 Uani . U . . . .
C80 C 0.1803(6) 0.2551(13) 0.7561(13) 0.1955 1.0000 Uani . U . . . .
C81 C 0.0880(5) 0.2032(9) 0.6058(8) 0.1103 1.0000 Uani . U . . . .
C82 C 0.0865(4) 0.1827(8) 0.5327(8) 0.1026 1.0000 Uani . U . . . .
C83 C 0.0415(5) 0.1731(8) 0.4967(8) 0.0976 1.0000 Uani . U . . . .
C84 C -0.0026(4) 0.1819(8) 0.5382(8) 0.0947 1.0000 Uani . U . . . .
C85 C 0.0002(4) 0.2004(8) 0.6114(8) 0.0935 1.0000 Uani . U . . . .
C86 C 0.0354(5) 0.1570(10) 0.4134(9) 0.1200 1.0000 Uani . U . . . .
C87 C 0.0793(8) 0.1561(15) 0.3680(12) 0.2027 1.0000 Uani . U . . . .
C88 C 0.0746(9) 0.1393(14) 0.2903(13) 0.2042 1.0000 Uani . U . . . .
C89 C 0.0279(8) 0.1224(11) 0.2629(12) 0.1477 1.0000 Uani . U . . . .
C90 C -0.0104(7) 0.1157(7) 0.3099(9) 0.0998 1.0000 Uani . U . . . .
C91 C -0.0069(5) 0.1343(7) 0.3844(9) 0.0922 1.0000 Uani . U . . . .
C92 C -0.0107(10) 0.0836(11) 0.1532(12) 0.154(4) 1.0000 Uiso D U . . . .
C93 C 0.0028(10) 0.0746(9) 0.0725(12) 0.154(4) 1.0000 Uiso D U . . . .
C94 C 0.0321(10) 0.1178(9) 0.0334(12) 0.157(4) 1.0000 Uiso D U . . . .
C95 C 0.0464(10) 0.1060(10) -0.0462(11) 0.160(4) 1.0000 Uiso D U . . . .
C96 C 0.0694(10) 0.1494(10) -0.0932(14) 0.162(4) 1.0000 Uiso D U . . . .
C97 C -0.0447(4) 0.2125(6) 0.6576(7) 0.0723 1.0000 Uani . U . . . .
C98 C -0.0419(4) 0.2491(7) 0.7178(7) 0.0761 1.0000 Uani . U . . . .
C99 C -0.0854(4) 0.2637(6) 0.7565(7) 0.0681 1.0000 Uani . U . . . .
C100 C -0.1349(4) 0.2053(5) 0.6837(7) 0.0589 1.0000 Uani . U . . . .
C101 C -0.0922(4) 0.1900(6) 0.6433(7) 0.0670 1.0000 Uani . U . . . .
C102 C 0.4287(11) 0.4676(13) 0.1082(15) 0.178(5) 1.0000 Uiso D U . . . .
C103 C 0.4513(9) 0.4809(13) 0.0336(13) 0.179(5) 1.0000 Uiso D U . . . .
C104 C 0.4039(10) 0.4817(13) -0.0147(14) 0.182(5) 1.0000 Uiso D U . . . .
C105 C 0.4026(12) 0.5044(11) -0.0929(13) 0.185(5) 1.0000 Uiso D U . . . .
C106 C 0.4019(11) 0.4668(12) -0.1590(15) 0.187(5) 1.0000 Uiso D U . . . .
C122 C 0.2399(7) 1.0649(9) 0.6119(12) 0.125(3) 1.0000 Uiso . U . . . .
H11 H 0.2495 0.7448 0.5457 0.0603 1.0000 Uiso R . . . . .
H21 H 0.2790 0.6691 0.4835 0.0612 1.0000 Uiso R . . . . .
H41 H 0.2462 0.5790 0.6692 0.0837 1.0000 Uiso R . . . . .
H51 H 0.2126 0.6557 0.7213 0.0866 1.0000 Uiso R . . . . .
H71 H 0.3052 0.5949 0.4300 0.0580 1.0000 Uiso R . . . . .
H91 H 0.3493 0.4383 0.4688 0.0601 1.0000 Uiso R . . . . .
H121 H 0.3281 0.5886 0.3192 0.1412 1.0000 Uiso R . . . . .
H131 H 0.3609 0.5847 0.1985 0.1594 1.0000 Uiso R . . . . .
H151 H 0.4065 0.4276 0.2401 0.1230 1.0000 Uiso R . . . . .
H161 H 0.3731 0.4346 0.3589 0.1010 1.0000 Uiso R . . . . .
H181 H 0.3001 0.4770 0.7059 0.1104 1.0000 Uiso R . . . . .
H191 H 0.2929 0.4077 0.7894 0.1208 1.0000 Uiso R . . . . .
H201 H 0.3301 0.3023 0.6339 0.0876 1.0000 Uiso R . . . . .
H211 H 0.3396 0.3705 0.5458 0.0796 1.0000 Uiso R . . . . .
H221 H 0.2389 0.2480 0.9794 0.0835 1.0000 Uiso R . . . . .
H231 H 0.2035 0.1713 1.0401 0.0841 1.0000 Uiso R . . . . .
H251 H 0.2570 0.0795 0.8717 0.0738 1.0000 Uiso R . . . . .
H261 H 0.2891 0.1563 0.8133 0.0707 1.0000 Uiso R . . . . .
H281 H 0.1867 0.0923 1.1002 0.0635 1.0000 Uiso R . . . . .
H301 H 0.1462 -0.0623 1.0521 0.0588 1.0000 Uiso R . . . . .
H331 H 0.1955 0.0555 1.2225 0.1471 1.0000 Uiso R . . . . .
H341 H 0.1644 0.0463 1.3429 0.1667 1.0000 Uiso R . . . . .
H361 H 0.0643 -0.0635 1.2696 0.1049 1.0000 Uiso R . . . . .
H371 H 0.0933 -0.0538 1.1481 0.0914 1.0000 Uiso R . . . . .
H381 H 0.1454 0.0013 1.4686 0.1598 1.0000 Uiso R . . . . .
H382 H 0.1107 0.0481 1.4378 0.1598 1.0000 Uiso R . . . . .
H391 H 0.0737 -0.0355 1.5292 0.1264 1.0000 Uiso R . . . . .
H392 H 0.0421 0.0150 1.5031 0.1264 1.0000 Uiso R . . . . .
H401 H 0.1178 0.0109 1.6070 0.1634 1.0000 Uiso R . . . . .
H402 H 0.0952 0.0649 1.5751 0.1634 1.0000 Uiso R . . . . .
H411 H 0.0429 -0.0057 1.6641 0.1729 1.0000 Uiso R . . . . .
H412 H 0.0216 0.0493 1.6338 0.1729 1.0000 Uiso R . . . . .
H421 H 0.0397 0.0553 1.7588 0.2472 1.0000 Uiso R . . . . .
H422 H 0.0967 0.0395 1.7451 0.2472 1.0000 Uiso R . . . . .
H423 H 0.0754 0.0945 1.7148 0.2472 1.0000 Uiso R . . . . .
H441 H 0.1516 -0.1279 0.9693 0.0633 1.0000 Uiso R . . . . .
H451 H 0.1634 -0.1921 0.8785 0.0701 1.0000 Uiso R . . . . .
H461 H 0.2119 -0.0886 0.7314 0.0748 1.0000 Uiso R . . . . .
H471 H 0.2057 -0.0173 0.8196 0.0736 1.0000 Uiso R . . . . .
H481 H 0.3345 0.3098 0.9826 0.0755 1.0000 Uiso R . . . . .
H491 H 0.4101 0.3209 1.0523 0.0821 1.0000 Uiso R . . . . .
H511 H 0.4845 0.3296 0.8542 0.0959 1.0000 Uiso R . . . . .
H521 H 0.4072 0.3140 0.7911 0.0861 1.0000 Uiso R . . . . .
H541 H 0.4784 0.3346 1.1089 0.1164 1.0000 Uiso R . . . . .
H561 H 0.6317 0.3506 1.0923 0.1192 1.0000 Uiso R . . . . .
H591 H 0.4881 0.3121 1.2202 0.1839 1.0000 Uiso R . . . . .
H601 H 0.4975 0.3102 1.3499 0.1980 1.0000 Uiso R . . . . .
H621 H 0.6419 0.3246 1.3437 0.1779 1.0000 Uiso R . . . . .
H631 H 0.6381 0.3510 1.2124 0.1763 1.0000 Uiso R . . . . .
H641 H 0.6135 0.3579 1.4794 0.2347 1.0000 Uiso R . . . . .
H642 H 0.6190 0.2953 1.4718 0.2347 1.0000 Uiso R . . . . .
H651 H 0.6155 0.3181 1.5914 0.2292 1.0000 Uiso R . . . . .
H652 H 0.5675 0.2835 1.5695 0.2292 1.0000 Uiso R . . . . .
H661 H 0.5661 0.3933 1.5968 0.2603 1.0000 Uiso R . . . . .
H662 H 0.5180 0.3590 1.5742 0.2603 1.0000 Uiso R . . . . .
H671 H 0.5711 0.3515 1.7114 0.2602 1.0000 Uiso R . . . . .
H672 H 0.5258 0.3133 1.6887 0.2602 1.0000 Uiso R . . . . .
H681 H 0.4956 0.3833 1.7617 0.3464 1.0000 Uiso R . . . . .
H682 H 0.5164 0.4249 1.7031 0.3464 1.0000 Uiso R . . . . .
H683 H 0.4710 0.3866 1.6804 0.3464 1.0000 Uiso R . . . . .
H721 H 0.6901 0.3808 1.0066 0.0676 1.0000 Uiso R . . . . .
H731 H 0.7575 0.3750 0.9215 0.0650 1.0000 Uiso R . . . . .
H741 H 0.6755 0.2827 0.7843 0.0684 1.0000 Uiso R . . . . .
H751 H 0.6030 0.2946 0.8587 0.0622 1.0000 Uiso R . . . . .
H761 H 0.2591 0.2210 0.6436 0.0706 1.0000 Uiso R . . . . .
H771 H 0.1890 0.1953 0.5730 0.0659 1.0000 Uiso R . . . . .
H791 H 0.1051 0.2304 0.7492 0.2261 1.0000 Uiso R . . . . .
H801 H 0.1767 0.2732 0.8036 0.2347 1.0000 Uiso R . . . . .
H821 H 0.1178 0.1751 0.5075 0.1234 1.0000 Uiso R . . . . .
H841 H -0.0354 0.1749 0.5152 0.1136 1.0000 Uiso R . . . . .
H871 H 0.1121 0.1655 0.3893 0.2427 1.0000 Uiso R . . . . .
H881 H 0.1036 0.1404 0.2580 0.2450 1.0000 Uiso R . . . . .
H901 H -0.0410 0.0980 0.2927 0.1196 1.0000 Uiso R . . . . .
H911 H -0.0360 0.1306 0.4160 0.1102 1.0000 Uiso R . . . . .
H921 H -0.0389 0.1083 0.1557 0.1843 1.0000 Uiso R . . . . .
H922 H -0.0200 0.0501 0.1760 0.1843 1.0000 Uiso R . . . . .
H931 H -0.0284 0.0693 0.0444 0.1844 1.0000 Uiso R . . . . .
H932 H 0.0230 0.0424 0.0708 0.1844 1.0000 Uiso R . . . . .
H941 H 0.0115 0.1498 0.0329 0.1881 1.0000 Uiso R . . . . .
H942 H 0.0629 0.1243 0.0622 0.1881 1.0000 Uiso R . . . . .
H951 H 0.0703 0.0767 -0.0441 0.1915 1.0000 Uiso R . . . . .
H952 H 0.0159 0.0946 -0.0725 0.1915 1.0000 Uiso R . . . . .
H981 H -0.0095 0.2643 0.7324 0.0911 1.0000 Uiso R . . . . .
H991 H -0.0825 0.2900 0.7961 0.0816 1.0000 Uiso R . . . . .
H1001 H -0.1674 0.1896 0.6711 0.0702 1.0000 Uiso R . . . . .
H1011 H -0.0958 0.1632 0.6046 0.0801 1.0000 Uiso R . . . . .
H1021 H 0.4555 0.4608 0.1445 0.2127 1.0000 Uiso R . . . . .
H1022 H 0.4082 0.4358 0.1022 0.2127 1.0000 Uiso R . . . . .
H1031 H 0.4676 0.5155 0.0355 0.2142 1.0000 Uiso R . . . . .
H1032 H 0.4751 0.4544 0.0166 0.2142 1.0000 Uiso R . . . . .
H1051 H 0.4332 0.5253 -0.0977 0.2215 1.0000 Uiso R . . . . .
H1052 H 0.3735 0.5276 -0.0974 0.2215 1.0000 Uiso R . . . . .
H1041 H 0.3792 0.5019 0.0129 0.2174 1.0000 Uiso R . . . . .
H1042 H 0.3927 0.4450 -0.0193 0.2174 1.0000 Uiso R . . . . .
H1221 H 0.2183 1.0766 0.5708 0.1505 1.0000 Uiso R . . . . .
H961 H 0.0764 0.1354 -0.1425 0.1940 1.0000 Uiso R . . . . .
H962 H 0.1006 0.1613 -0.0694 0.1940 1.0000 Uiso R . . . . .
H963 H 0.0462 0.1792 -0.0978 0.1940 1.0000 Uiso R . . . . .
H1061 H 0.4019 0.4869 -0.2052 0.2235 1.0000 Uiso R . . . . .
H1062 H 0.4310 0.4434 -0.1570 0.2235 1.0000 Uiso R . . . . .
H1063 H 0.3713 0.4457 -0.1567 0.2235 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.047605(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 . N12 4_556 2.362(8) yes
Cd1 . N9 4_656 2.342(8) yes
Cd1 . N6 1_565 2.325(8) yes
Cd1 . O2 . 2.360(7) yes
Cd1 . O6 . 2.385(9) yes
Cd1 . O9 . 2.879(9) yes
Cd1 . N1 . 2.345(8) yes
Cd2 . O24 . 2.416(11) yes
Cd2 . O27 . 2.369(14) yes
Cd2 . N3 . 2.317(9) yes
Cd2 . N4 . 2.341(9) yes
Cd2 . N7 . 2.292(9) yes
Cd2 . N10 . 2.361(10) yes
Cl1 . C122 . 1.73(2) yes
Cl2 . C122 . 1.70(2) yes
Cl3 . C122 . 1.86(2) yes
O1 . N15 . 1.41(2) yes
O2 . N13 . 1.262(10) yes
O3 . N16 . 1.35(4) yes
O4 . N13 . 1.238(11) yes
O5 . N13 . 1.233(11) yes
O6 . N14 . 1.215(15) yes
O8 . N14 . 1.184(13) yes
O9 . N14 . 1.265(15) yes
O15 . N16 . 1.06(3) yes
O24 . N15 . 1.094(15) yes
O26 . N15 . 1.151(16) yes
O27 . N16 . 1.184(17) yes
O29 . N16 . 1.162(15) yes
O30 . N16 . 1.322(18) yes
O51 . C61 . 1.29(2) yes
O51 . C64 . 1.02(3) yes
O73 . C35 . 1.358(15) yes
O73 . C38 . 1.448(19) yes
O104 . C89 . 1.37(2) yes
O104 . C92 . 1.31(3) yes
O118 . C14 . 1.41(2) yes
O118 . C102 . 1.29(3) yes
N1 . C1 . 1.359(13) yes
N1 . C5 . 1.319(14) yes
N2 . C6 . 1.314(12) yes
N2 . C10 . 1.354(13) yes
N3 . C19 . 1.331(17) yes
N3 . C20 . 1.333(16) yes
N4 . C22 . 1.369(16) yes
N4 . C26 . 1.299(15) yes
N5 . C27 . 1.318(13) yes
N5 . C31 . 1.325(13) yes
N6 . C45 . 1.330(13) yes
N6 . C46 . 1.277(13) yes
N7 . C48 . 1.350(14) yes
N7 . C52 . 1.289(14) yes
N8 . C53 . 1.363(13) yes
N8 . C57 . 1.282(13) yes
N9 . C73 . 1.328(13) yes
N9 . C74 . 1.327(13) yes
N10 . C76 . 1.291(15) yes
N10 . C80 . 1.252(18) yes
N11 . C81 . 1.339(15) yes
N11 . C85 . 1.377(16) yes
N12 . C99 . 1.330(14) yes
N12 . C100 . 1.350(15) yes
C1 . C2 . 1.369(13) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.399(13) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.390(14) yes
C3 . C6 . 1.470(13) yes
C4 . C5 . 1.363(16) yes
C4 . H41 . 0.950 no
C5 . H51 . 0.950 no
C6 . C7 . 1.408(13) yes
C7 . C8 . 1.385(14) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.450(14) yes
C8 . C11 . 1.435(14) yes
C9 . C10 . 1.392(14) yes
C9 . H91 . 0.950 no
C10 . C17 . 1.465(14) yes
C11 . C12 . 1.415(18) yes
C11 . C16 . 1.396(16) yes
C12 . C13 . 1.35(2) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.38(3) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.43(3) yes
C15 . C16 . 1.335(19) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.354(16) yes
C17 . C21 . 1.384(15) yes
C18 . C19 . 1.348(17) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C20 . C21 . 1.372(15) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C22 . C23 . 1.413(16) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.368(15) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.341(15) yes
C24 . C27 . 1.495(14) yes
C25 . C26 . 1.390(14) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.395(14) yes
C28 . C29 . 1.377(14) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.377(14) yes
C29 . C32 . 1.525(14) yes
C30 . C31 . 1.398(13) yes
C30 . H301 . 0.950 no
C31 . C43 . 1.496(13) yes
C32 . C33 . 1.342(18) yes
C32 . C37 . 1.378(16) yes
C33 . C34 . 1.36(2) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.33(2) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.372(19) yes
C36 . C37 . 1.354(17) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.52(2) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.39(2) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.48(2) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . C42 . 1.47(3) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . C44 . 1.409(14) yes
C43 . C47 . 1.372(14) yes
C44 . C45 . 1.344(14) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.950 no
C46 . C47 . 1.414(14) yes
C46 . H461 . 0.950 no
C47 . H471 . 0.950 no
C48 . C49 . 1.369(15) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.374(14) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.352(15) yes
C50 . C53 . 1.492(14) yes
C51 . C52 . 1.381(16) yes
C51 . H511 . 0.950 no
C52 . H521 . 0.950 no
C53 . C54 . 1.376(16) yes
C54 . C55 . 1.388(17) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.342(17) yes
C55 . C58 . 1.538(18) yes
C56 . C57 . 1.390(16) yes
C56 . H561 . 0.950 no
C57 . C71 . 1.499(13) yes
C58 . C59 . 1.40(2) yes
C58 . C63 . 1.32(2) yes
C59 . C60 . 1.37(2) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.36(3) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.26(3) yes
C62 . C63 . 1.46(3) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C64 . C65 . 1.4800(5) yes
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C65 . C66 . 1.4800(5) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C66 . C67 . 1.4800(5) yes
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C67 . C68 . 1.4800(5) yes
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C68 . H683 . 0.950 no
C71 . C72 . 1.381(14) yes
C71 . C75 . 1.354(15) yes
C72 . C73 . 1.388(13) yes
C72 . H721 . 0.950 no
C73 . H731 . 0.950 no
C74 . C75 . 1.397(14) yes
C74 . H741 . 0.950 no
C75 . H751 . 0.950 no
C76 . C77 . 1.360(15) yes
C76 . H761 . 0.950 no
C77 . C78 . 1.345(15) yes
C77 . H771 . 0.950 no
C78 . C79 . 1.34(2) yes
C78 . C81 . 1.510(19) yes
C79 . C80 . 1.39(2) yes
C79 . H791 . 0.950 no
C80 . H801 . 0.950 no
C81 . C82 . 1.377(18) yes
C82 . C83 . 1.338(18) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.384(16) yes
C83 . C86 . 1.519(19) yes
C84 . C85 . 1.362(18) yes
C84 . H841 . 0.950 no
C85 . C97 . 1.462(15) yes
C86 . C87 . 1.40(2) yes
C86 . C91 . 1.323(19) yes
C87 . C88 . 1.43(3) yes
C87 . H871 . 0.950 no
C88 . C89 . 1.36(3) yes
C88 . H881 . 0.950 no
C89 . C90 . 1.31(2) yes
C90 . C91 . 1.383(19) yes
C90 . H901 . 0.950 no
C91 . H911 . 0.950 no
C92 . C93 . 1.4800(5) yes
C92 . H921 . 0.950 no
C92 . H922 . 0.950 no
C93 . C94 . 1.4800(5) yes
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C94 . C95 . 1.4800(5) yes
C94 . H941 . 0.950 no
C94 . H942 . 0.950 no
C95 . C96 . 1.4800(5) yes
C95 . H951 . 0.950 no
C95 . H952 . 0.950 no
C96 . H961 . 0.950 no
C96 . H962 . 0.950 no
C96 . H963 . 0.950 no
C97 . C98 . 1.388(18) yes
C97 . C101 . 1.368(16) yes
C98 . C99 . 1.377(15) yes
C98 . H981 . 0.950 no
C99 . H991 . 0.950 no
C100 . C101 . 1.377(14) yes
C100 . H1001 . 0.950 no
C101 . H1011 . 0.950 no
C102 . C103 . 1.4800(5) yes
C102 . H1021 . 0.950 no
C102 . H1022 . 0.950 no
C103 . C104 . 1.4800(6) yes
C103 . H1031 . 0.950 no
C103 . H1032 . 0.950 no
C104 . C105 . 1.4800(5) yes
C104 . H1041 . 0.950 no
C104 . H1042 . 0.950 no
C105 . C106 . 1.4800(5) yes
C105 . H1051 . 0.950 no
C105 . H1052 . 0.950 no
C106 . H1061 . 0.950 no
C106 . H1062 . 0.950 no
C106 . H1063 . 0.950 no
C122 . H1221 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N12 4_556 Cd1 . N9 4_656 176.8(3) yes
N12 4_556 Cd1 . N6 1_565 84.9(3) yes
N9 4_656 Cd1 . N6 1_565 98.1(3) yes
N12 4_556 Cd1 . O2 . 86.0(3) yes
N9 4_656 Cd1 . O2 . 94.7(3) yes
N6 1_565 Cd1 . O2 . 89.9(3) yes
N12 4_556 Cd1 . O6 . 87.8(3) yes
N9 4_656 Cd1 . O6 . 90.3(3) yes
N6 1_565 Cd1 . O6 . 111.8(4) yes
O2 . Cd1 . O6 . 156.8(3) yes
N12 4_556 Cd1 . O9 . 97.4(3) yes
N9 4_656 Cd1 . O9 . 83.0(3) yes
N6 1_565 Cd1 . O9 . 69.7(3) yes
O2 . Cd1 . O9 . 158.9(3) yes
O6 . Cd1 . O9 . 44.3(3) yes
N12 4_556 Cd1 . N1 . 91.9(3) yes
N9 4_656 Cd1 . N1 . 85.2(3) yes
N6 1_565 Cd1 . N1 . 169.2(3) yes
O2 . Cd1 . N1 . 79.5(3) yes
O6 . Cd1 . N1 . 78.3(4) yes
O9 . Cd1 . N1 . 121.0(3) yes
O24 . Cd2 . O27 . 161.2(4) yes
O24 . Cd2 . N3 . 90.7(4) yes
O27 . Cd2 . N3 . 83.8(4) yes
O24 . Cd2 . N4 . 90.0(4) yes
O27 . Cd2 . N4 . 93.2(4) yes
N3 . Cd2 . N4 . 172.6(3) yes
O24 . Cd2 . N7 . 102.4(4) yes
O27 . Cd2 . N7 . 95.5(4) yes
N3 . Cd2 . N7 . 89.6(4) yes
N4 . Cd2 . N7 . 97.5(3) yes
O24 . Cd2 . N10 . 83.3(4) yes
O27 . Cd2 . N10 . 78.6(4) yes
N3 . Cd2 . N10 . 87.7(4) yes
N4 . Cd2 . N10 . 85.0(4) yes
N7 . Cd2 . N10 . 173.7(3) yes
Cd1 . O2 . N13 . 125.2(6) yes
Cd1 . O6 . N14 . 116.3(8) yes
Cd1 . O9 . N14 . 88.7(7) yes
Cd2 . O15 . N16 . 138(2) yes
Cd2 . O24 . N15 . 129.4(11) yes
Cd2 . O27 . N16 . 136.1(12) yes
C61 . O51 . C64 . 139(3) yes
C35 . O73 . C38 . 116.7(12) yes
C89 . O104 . C92 . 122.9(18) yes
C14 . O118 . C102 . 118.3(20) yes
Cd1 . N1 . C1 . 121.7(6) yes
Cd1 . N1 . C5 . 122.4(7) yes
C1 . N1 . C5 . 115.5(9) yes
C6 . N2 . C10 . 119.2(8) yes
Cd2 . N3 . C19 . 119.2(9) yes
Cd2 . N3 . C20 . 126.0(8) yes
C19 . N3 . C20 . 114.4(10) yes
Cd2 . N4 . C22 . 126.1(8) yes
Cd2 . N4 . C26 . 116.1(8) yes
C22 . N4 . C26 . 116.9(9) yes
C27 . N5 . C31 . 118.5(8) yes
Cd1 1_545 N6 . C45 . 122.9(7) yes
Cd1 1_545 N6 . C46 . 119.7(7) yes
C45 . N6 . C46 . 116.5(9) yes
Cd2 . N7 . C48 . 123.8(7) yes
Cd2 . N7 . C52 . 120.0(7) yes
C48 . N7 . C52 . 116.2(9) yes
C53 . N8 . C57 . 118.0(9) yes
Cd1 4_646 N9 . C73 . 123.6(6) yes
Cd1 4_646 N9 . C74 . 116.0(7) yes
C73 . N9 . C74 . 117.1(8) yes
Cd2 . N10 . C76 . 129.9(8) yes
Cd2 . N10 . C80 . 115.9(10) yes
C76 . N10 . C80 . 113.8(12) yes
C81 . N11 . C85 . 114.4(11) yes
Cd1 4_546 N12 . C99 . 117.5(8) yes
Cd1 4_546 N12 . C100 . 122.8(7) yes
C99 . N12 . C100 . 118.0(9) yes
O2 . N13 . O4 . 119.5(9) yes
O2 . N13 . O5 . 119.0(8) yes
O4 . N13 . O5 . 121.5(9) yes
O9 . N14 . O6 . 110.3(10) yes
O9 . N14 . O8 . 116.0(13) yes
O6 . N14 . O8 . 133.6(14) yes
O1 . N15 . O26 . 103.6(15) yes
O1 . N15 . O24 . 106.5(14) yes
O26 . N15 . O24 . 134.5(18) yes
O30 . N16 . O27 . 113.3(13) yes
O30 . N16 . O29 . 105.4(14) yes
O27 . N16 . O29 . 140.7(16) yes
N1 . C1 . C2 . 122.1(9) yes
N1 . C1 . H11 . 118.9 no
C2 . C1 . H11 . 119.0 no
C1 . C2 . C3 . 121.5(9) yes
C1 . C2 . H21 . 119.3 no
C3 . C2 . H21 . 119.3 no
C2 . C3 . C4 . 115.6(9) yes
C2 . C3 . C6 . 124.9(8) yes
C4 . C3 . C6 . 119.5(9) yes
C3 . C4 . C5 . 118.8(10) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . N1 . 126.5(10) yes
C4 . C5 . H51 . 116.8 no
N1 . C5 . H51 . 116.7 no
C3 . C6 . N2 . 115.2(8) yes
C3 . C6 . C7 . 122.1(8) yes
N2 . C6 . C7 . 122.7(9) yes
C6 . C7 . C8 . 121.2(9) yes
C6 . C7 . H71 . 119.4 no
C8 . C7 . H71 . 119.4 no
C7 . C8 . C9 . 114.8(9) yes
C7 . C8 . C11 . 123.8(9) yes
C9 . C8 . C11 . 121.4(9) yes
C8 . C9 . C10 . 120.3(9) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.9 no
C9 . C10 . N2 . 121.6(9) yes
C9 . C10 . C17 . 123.7(9) yes
N2 . C10 . C17 . 114.6(9) yes
C8 . C11 . C12 . 121.7(12) yes
C8 . C11 . C16 . 123.4(11) yes
C12 . C11 . C16 . 114.8(12) yes
C11 . C12 . C13 . 123.3(17) yes
C11 . C12 . H121 . 118.3 no
C13 . C12 . H121 . 118.4 no
C12 . C13 . C14 . 117.7(16) yes
C12 . C13 . H131 . 121.2 no
C14 . C13 . H131 . 121.1 no
O118 . C14 . C13 . 113.1(17) yes
O118 . C14 . C15 . 123.4(19) yes
C13 . C14 . C15 . 121.9(16) yes
C14 . C15 . C16 . 115.9(15) yes
C14 . C15 . H151 . 122.1 no
C16 . C15 . H151 . 122.0 no
C11 . C16 . C15 . 125.4(15) yes
C11 . C16 . H161 . 117.3 no
C15 . C16 . H161 . 117.3 no
C10 . C17 . C18 . 121.7(10) yes
C10 . C17 . C21 . 123.0(10) yes
C18 . C17 . C21 . 115.3(10) yes
C17 . C18 . C19 . 121.6(12) yes
C17 . C18 . H181 . 119.3 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . N3 . 124.5(13) yes
C18 . C19 . H191 . 117.9 no
N3 . C19 . H191 . 117.6 no
N3 . C20 . C21 . 124.2(11) yes
N3 . C20 . H201 . 117.9 no
C21 . C20 . H201 . 117.9 no
C17 . C21 . C20 . 119.8(11) yes
C17 . C21 . H211 . 120.1 no
C20 . C21 . H211 . 120.1 no
N4 . C22 . C23 . 122.0(11) yes
N4 . C22 . H221 . 119.0 no
C23 . C22 . H221 . 119.1 no
C22 . C23 . C24 . 118.5(11) yes
C22 . C23 . H231 . 120.7 no
C24 . C23 . H231 . 120.8 no
C23 . C24 . C25 . 118.3(10) yes
C23 . C24 . C27 . 121.8(10) yes
C25 . C24 . C27 . 119.9(10) yes
C24 . C25 . C26 . 121.0(11) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 119.5 no
C25 . C26 . N4 . 123.2(11) yes
C25 . C26 . H261 . 118.4 no
N4 . C26 . H261 . 118.4 no
C24 . C27 . N5 . 112.8(9) yes
C24 . C27 . C28 . 124.9(9) yes
N5 . C27 . C28 . 122.2(9) yes
C27 . C28 . C29 . 119.8(9) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 117.9(9) yes
C28 . C29 . C32 . 122.4(9) yes
C30 . C29 . C32 . 119.6(9) yes
C29 . C30 . C31 . 118.7(9) yes
C29 . C30 . H301 . 120.7 no
C31 . C30 . H301 . 120.7 no
C30 . C31 . N5 . 123.0(9) yes
C30 . C31 . C43 . 122.2(9) yes
N5 . C31 . C43 . 114.8(8) yes
C29 . C32 . C33 . 122.4(11) yes
C29 . C32 . C37 . 121.0(10) yes
C33 . C32 . C37 . 116.6(11) yes
C32 . C33 . C34 . 121.3(14) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.3 no
C33 . C34 . C35 . 123.1(15) yes
C33 . C34 . H341 . 118.5 no
C35 . C34 . H341 . 118.4 no
O73 . C35 . C34 . 128.5(14) yes
O73 . C35 . C36 . 115.5(13) yes
C34 . C35 . C36 . 115.9(12) yes
C35 . C36 . C37 . 122.0(13) yes
C35 . C36 . H361 . 119.0 no
C37 . C36 . H361 . 119.0 no
C32 . C37 . C36 . 120.9(12) yes
C32 . C37 . H371 . 119.6 no
C36 . C37 . H371 . 119.6 no
O73 . C38 . C39 . 108.7(14) yes
O73 . C38 . H381 . 109.4 no
C39 . C38 . H381 . 109.4 no
O73 . C38 . H382 . 109.8 no
C39 . C38 . H382 . 110.0 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 117.4(17) yes
C38 . C39 . H391 . 107.7 no
C40 . C39 . H391 . 107.4 no
C38 . C39 . H392 . 107.2 no
C40 . C39 . H392 . 107.6 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 122.5(20) yes
C39 . C40 . H401 . 106.1 no
C41 . C40 . H401 . 106.3 no
C39 . C40 . H402 . 106.0 no
C41 . C40 . H402 . 106.1 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 120(2) yes
C40 . C41 . H411 . 106.6 no
C42 . C41 . H411 . 106.9 no
C40 . C41 . H412 . 106.8 no
C42 . C41 . H412 . 106.6 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . H421 . 109.0 no
C41 . C42 . H422 . 109.5 no
H421 . C42 . H422 . 109.5 no
C41 . C42 . H423 . 109.8 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C31 . C43 . C44 . 123.3(8) yes
C31 . C43 . C47 . 120.1(9) yes
C44 . C43 . C47 . 116.4(9) yes
C43 . C44 . C45 . 118.4(9) yes
C43 . C44 . H441 . 120.9 no
C45 . C44 . H441 . 120.8 no
C44 . C45 . N6 . 125.7(10) yes
C44 . C45 . H451 . 117.2 no
N6 . C45 . H451 . 117.1 no
N6 . C46 . C47 . 123.8(10) yes
N6 . C46 . H461 . 118.1 no
C47 . C46 . H461 . 118.1 no
C46 . C47 . C43 . 119.1(10) yes
C46 . C47 . H471 . 120.5 no
C43 . C47 . H471 . 120.4 no
N7 . C48 . C49 . 123.7(9) yes
N7 . C48 . H481 . 118.2 no
C49 . C48 . H481 . 118.1 no
C48 . C49 . C50 . 118.2(10) yes
C48 . C49 . H491 . 120.9 no
C50 . C49 . H491 . 121.0 no
C49 . C50 . C51 . 118.2(10) yes
C49 . C50 . C53 . 121.5(10) yes
C51 . C50 . C53 . 120.2(9) yes
C50 . C51 . C52 . 119.4(10) yes
C50 . C51 . H511 . 120.3 no
C52 . C51 . H511 . 120.3 no
C51 . C52 . N7 . 124.0(10) yes
C51 . C52 . H521 . 118.0 no
N7 . C52 . H521 . 118.0 no
C50 . C53 . N8 . 116.2(9) yes
C50 . C53 . C54 . 121.1(10) yes
N8 . C53 . C54 . 122.2(10) yes
C53 . C54 . C55 . 117.9(11) yes
C53 . C54 . H541 . 121.1 no
C55 . C54 . H541 . 121.0 no
C54 . C55 . C56 . 118.8(12) yes
C54 . C55 . C58 . 120.3(12) yes
C56 . C55 . C58 . 120.6(12) yes
C55 . C56 . C57 . 119.7(11) yes
C55 . C56 . H561 . 120.2 no
C57 . C56 . H561 . 120.1 no
C56 . C57 . N8 . 123.0(10) yes
C56 . C57 . C71 . 121.0(9) yes
N8 . C57 . C71 . 115.6(9) yes
C55 . C58 . C59 . 118.9(14) yes
C55 . C58 . C63 . 123.9(15) yes
C59 . C58 . C63 . 117.1(16) yes
C58 . C59 . C60 . 116.6(20) yes
C58 . C59 . H591 . 121.8 no
C60 . C59 . H591 . 121.6 no
C59 . C60 . C61 . 129(2) yes
C59 . C60 . H601 . 115.6 no
C61 . C60 . H601 . 115.8 no
C60 . C61 . O51 . 120(3) yes
C60 . C61 . C62 . 109.7(20) yes
O51 . C61 . C62 . 128(3) yes
C61 . C62 . C63 . 126(2) yes
C61 . C62 . H621 . 116.9 no
C63 . C62 . H621 . 116.9 no
C62 . C63 . C58 . 118.4(20) yes
C62 . C63 . H631 . 120.8 no
C58 . C63 . H631 . 120.7 no
O51 . C64 . C65 . 127(3) yes
O51 . C64 . H641 . 104.8 no
C65 . C64 . H641 . 104.7 no
O51 . C64 . H642 . 105.2 no
C65 . C64 . H642 . 105.0 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . C66 . 120(2) yes
C64 . C65 . H651 . 106.7 no
C66 . C65 . H651 . 106.8 no
C64 . C65 . H652 . 106.9 no
C66 . C65 . H652 . 107.2 no
H651 . C65 . H652 . 109.5 no
C65 . C66 . C67 . 115.5(20) yes
C65 . C66 . H661 . 108.1 no
C67 . C66 . H661 . 108.1 no
C65 . C66 . H662 . 107.8 no
C67 . C66 . H662 . 107.8 no
H661 . C66 . H662 . 109.5 no
C66 . C67 . C68 . 109(2) yes
C66 . C67 . H671 . 109.4 no
C68 . C67 . H671 . 110.0 no
C66 . C67 . H672 . 109.7 no
C68 . C67 . H672 . 109.2 no
H671 . C67 . H672 . 109.5 no
C67 . C68 . H681 . 109.3 no
C67 . C68 . H682 . 109.1 no
H681 . C68 . H682 . 109.5 no
C67 . C68 . H683 . 110.0 no
H681 . C68 . H683 . 109.5 no
H682 . C68 . H683 . 109.5 no
C57 . C71 . C72 . 122.8(10) yes
C57 . C71 . C75 . 119.2(9) yes
C72 . C71 . C75 . 118.0(9) yes
C71 . C72 . C73 . 119.0(10) yes
C71 . C72 . H721 . 120.5 no
C73 . C72 . H721 . 120.5 no
C72 . C73 . N9 . 123.2(10) yes
C72 . C73 . H731 . 118.4 no
N9 . C73 . H731 . 118.4 no
N9 . C74 . C75 . 122.8(10) yes
N9 . C74 . H741 . 118.6 no
C75 . C74 . H741 . 118.6 no
C74 . C75 . C71 . 119.7(9) yes
C74 . C75 . H751 . 120.1 no
C71 . C75 . H751 . 120.2 no
N10 . C76 . C77 . 125.7(10) yes
N10 . C76 . H761 . 117.2 no
C77 . C76 . H761 . 117.1 no
C76 . C77 . C78 . 119.6(11) yes
C76 . C77 . H771 . 120.2 no
C78 . C77 . H771 . 120.2 no
C77 . C78 . C79 . 113.7(13) yes
C77 . C78 . C81 . 124.0(13) yes
C79 . C78 . C81 . 120.3(12) yes
C78 . C79 . C80 . 119.2(16) yes
C78 . C79 . H791 . 120.5 no
C80 . C79 . H791 . 120.3 no
C79 . C80 . N10 . 124.9(16) yes
C79 . C80 . H801 . 117.6 no
N10 . C80 . H801 . 117.5 no
C78 . C81 . N11 . 111.4(12) yes
C78 . C81 . C82 . 124.1(11) yes
N11 . C81 . C82 . 124.4(12) yes
C81 . C82 . C83 . 120.8(11) yes
C81 . C82 . H821 . 119.7 no
C83 . C82 . H821 . 119.6 no
C82 . C83 . C84 . 116.7(12) yes
C82 . C83 . C86 . 125.0(11) yes
C84 . C83 . C86 . 118.2(11) yes
C83 . C84 . C85 . 121.1(12) yes
C83 . C84 . H841 . 119.5 no
C85 . C84 . H841 . 119.4 no
N11 . C85 . C84 . 122.5(11) yes
N11 . C85 . C97 . 113.2(11) yes
C84 . C85 . C97 . 124.1(11) yes
C83 . C86 . C87 . 118.6(14) yes
C83 . C86 . C91 . 123.4(13) yes
C87 . C86 . C91 . 116.9(16) yes
C86 . C87 . C88 . 119.3(20) yes
C86 . C87 . H871 . 120.3 no
C88 . C87 . H871 . 120.4 no
C87 . C88 . C89 . 119.1(17) yes
C87 . C88 . H881 . 120.3 no
C89 . C88 . H881 . 120.6 no
O104 . C89 . C88 . 113.0(18) yes
O104 . C89 . C90 . 126(2) yes
C88 . C89 . C90 . 119.7(20) yes
C89 . C90 . C91 . 120.9(18) yes
C89 . C90 . H901 . 119.6 no
C91 . C90 . H901 . 119.5 no
C90 . C91 . C86 . 122.8(15) yes
C90 . C91 . H911 . 118.6 no
C86 . C91 . H911 . 118.6 no
O104 . C92 . C93 . 108(2) yes
O104 . C92 . H921 . 109.6 no
C93 . C92 . H921 . 109.6 no
O104 . C92 . H922 . 109.8 no
C93 . C92 . H922 . 109.8 no
H921 . C92 . H922 . 109.5 no
C92 . C93 . C94 . 118(2) yes
C92 . C93 . H931 . 107.5 no
C94 . C93 . H931 . 107.3 no
C92 . C93 . H932 . 107.1 no
C94 . C93 . H932 . 107.3 no
H931 . C93 . H932 . 109.5 no
C93 . C94 . C95 . 115.8(18) yes
C93 . C94 . H941 . 107.8 no
C95 . C94 . H941 . 107.7 no
C93 . C94 . H942 . 107.9 no
C95 . C94 . H942 . 108.0 no
H941 . C94 . H942 . 109.5 no
C94 . C95 . C96 . 120(2) yes
C94 . C95 . H951 . 106.7 no
C96 . C95 . H951 . 107.4 no
C94 . C95 . H952 . 107.0 no
C96 . C95 . H952 . 106.4 no
H951 . C95 . H952 . 109.5 no
C95 . C96 . H961 . 109.3 no
C95 . C96 . H962 . 109.0 no
H961 . C96 . H962 . 109.5 no
C95 . C96 . H963 . 110.1 no
H961 . C96 . H963 . 109.5 no
H962 . C96 . H963 . 109.5 no
C85 . C97 . C98 . 121.4(11) yes
C85 . C97 . C101 . 122.7(12) yes
C98 . C97 . C101 . 115.9(10) yes
C97 . C98 . C99 . 120.6(11) yes
C97 . C98 . H981 . 119.6 no
C99 . C98 . H981 . 119.7 no
C98 . C99 . N12 . 122.4(12) yes
C98 . C99 . H991 . 118.8 no
N12 . C99 . H991 . 118.8 no
N12 . C100 . C101 . 121.3(11) yes
N12 . C100 . H1001 . 119.4 no
C101 . C100 . H1001 . 119.3 no
C100 . C101 . C97 . 121.7(12) yes
C100 . C101 . H1011 . 119.2 no
C97 . C101 . H1011 . 119.1 no
O118 . C102 . C103 . 110(2) yes
O118 . C102 . H1021 . 110.3 no
C103 . C102 . H1021 . 109.5 no
O118 . C102 . H1022 . 108.8 no
C103 . C102 . H1022 . 108.3 no
H1021 . C102 . H1022 . 109.5 no
C102 . C103 . C104 . 100(2) yes
C102 . C103 . H1031 . 110.4 no
C104 . C103 . H1031 . 112.0 no
C102 . C103 . H1032 . 113.4 no
C104 . C103 . H1032 . 111.6 no
H1031 . C103 . H1032 . 109.5 no
C103 . C104 . C105 . 123(2) yes
C103 . C104 . H1041 . 106.1 no
C105 . C104 . H1041 . 105.8 no
C103 . C104 . H1042 . 106.5 no
C105 . C104 . H1042 . 106.1 no
H1041 . C104 . H1042 . 109.5 no
C104 . C105 . C106 . 119(3) yes
C104 . C105 . H1051 . 106.3 no
C106 . C105 . H1051 . 105.5 no
C104 . C105 . H1052 . 107.8 no
C106 . C105 . H1052 . 108.1 no
H1051 . C105 . H1052 . 109.5 no
C105 . C106 . H1061 . 110.0 no
C105 . C106 . H1062 . 110.5 no
H1061 . C106 . H1062 . 109.5 no
C105 . C106 . H1063 . 107.9 no
H1061 . C106 . H1063 . 109.5 no
H1062 . C106 . H1063 . 109.5 no
Cl3 . C122 . Cl1 . 104.9(11) yes
Cl3 . C122 . Cl2 . 108.8(10) yes
Cl1 . C122 . Cl2 . 112.5(12) yes
Cl3 . C122 . H1221 . 110.3 no
Cl1 . C122 . H1221 . 110.1 no
Cl2 . C122 . H1221 . 110.1 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
4 3 1 x .
1 1 1 x .
2 1 1 x .
-2 1 1 x .
1 0 2 x .
-1 2 1 x .
0 4 0 x .
6 3 1 x .
0 6 2 x .
0 6 0 x .
-4 1 2 x .
-3 1 2 x .
4 1 0 x .
8 2 1 x .
-3 1 4 x .
1 6 0 x .
-2 5 1 x .
-3 2 1 x .
-1 1 2 x .
0 3 3 x .
3 5 1 x .
_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JMK155_6_123K
_database_code_depnum_ccdc_archive 'CCDC 1402486'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_audit_creation_date             2015-04-13
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'alex2 in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'M. Klein'


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 ' '
_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.
;


# start Validation Reply Form

_vrf_RFACG01_JMK155_6_123K       
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: the quality of the diffraction decreased very rapidly at high angles
see below for xprep output
;

_vrf_RFACR01_JMK155_6_123K       
;
PROBLEM: The value of the weighted R factor is > 0.25
RESPONSE: the quality of the diffraction decreased very rapidly at high angles
see below for xprep output
;

_vrf_PLAT051_JMK155_6_123K       
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      16.05 %     
RESPONSE: SQUEEZE procedure used [see above for output]:
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.
;


_vrf_PLAT201_JMK155_6_123K       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         11 Report
RESPONSE: the structure is affected by high thermal motion and disorder: to
minimize these effects thermal and vibrational similarities restraints had to be
used and some of the terminal parts of the ligands had to be refined
isotropically.
;


_vrf_PLAT029_JMK155_6_123K       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.979 Note  
RESPONSE: the quality of the diffraction decreased very rapidly at high angles
see below for xprep output
;


_vrf_PLAT041_JMK155_6_123K       
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: SQUEEZE procedure used [see above for output]:
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.
;
#end of refcif 
_cell_length_a                   25.2624(12)
_cell_length_b                   25.0809(11)
_cell_length_c                   16.7959(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.522(3)
_cell_angle_gamma                90
_cell_volume                     10631.6(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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'


_cell_formula_units_Z            4

# Given Formula = C110 H112 Cd2 Cl3 N16 O17 
# Dc =      1.41 Fooo =   4368.00 Mu =     45.00 M =   2261.35
# Found Formula = C108 H108 Cd2 N16 O16.00 
# Dc =      1.32 FOOO =   4368.00 Mu =     37.78 M =   2110.95

_chemical_formula_sum            'C110 H112 Cd2 Cl3 N16 O17'
_chemical_formula_moiety         '[C108 H108 Cd2 N16 O16.00].(CHCl3)(MeOH)'
_chemical_formula_weight         2261.35


_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      3
_cell_measurement_theta_max      67
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4368
_exptl_absorpt_coefficient_mu    4.500

# Sheldrick geometric approximatio 0.69 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            44477
_reflns_number_total             18427
_diffrn_reflns_av_R_equivalents  0.089
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 18427 
# Theoretical number of reflections is about 37864 


_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         66.967
_diffrn_measured_fraction_theta_max 0.973

_diffrn_reflns_theta_full        66.700
_diffrn_measured_fraction_theta_full 0.979


_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -29
_reflns_limit_h_max              29
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   4.36
_oxford_diffrn_Wilson_scale      1033.10

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.50
_refine_diff_density_max         2.80


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         16294
_refine_ls_number_restraints     1386
_refine_ls_number_parameters     1191
_oxford_refine_ls_R_factor_ref   0.1279
_refine_ls_wR_factor_ref         0.3071
_refine_ls_goodness_of_fit_ref   0.9905
_refine_ls_shift/su_max          0.0079771
_refine_ls_shift/su_mean         0.0002380


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16294
_refine_ls_R_factor_all          0.1279
_refine_ls_wR_factor_all         0.3071

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11009
_refine_ls_R_factor_gt           0.1026
_refine_ls_wR_factor_gt          0.2838

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
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 . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.039547(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_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_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_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



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
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 .
_refine_special_details          SQUEEZE
