#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:27:12 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/12/7701229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7701229
loop_
_publ_author_name
'Stein, Timo'
'Hoffmann, Frank'
'Fröba, Michael'
_publ_section_title
;
 A new set of metal-organic frameworks synthesised from
 diisophthalate-based, 2'-phosphorus-substituted m-terphenyl linker
 molecules.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15127
_journal_page_last               15135
_journal_paper_doi               10.1039/c9dt03044a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'3(C34 H19 O8 P 4-), 4(Cd 2+), 4(C2 H8 N +), (H2 O)'
_chemical_formula_sum            'C110 H91 Cd4 N4 O25 P3'
_chemical_formula_weight         2411.37
_chemical_name_common            UHM-70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-24 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7544(2)
_cell_length_b                   20.0444(2)
_cell_length_c                   42.0915(5)
_cell_measurement_reflns_used    24840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0140
_cell_measurement_theta_min      3.8190
_cell_volume                     13292.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -18.00   1.00    4.00    --  -42.35 -38.00  30.00   99
  2  ω   -115.00 -61.00   1.00    4.00    --  -42.35-145.00 121.00   54
  3  ω   -115.00 -14.00   1.00    4.00    --  -42.35 -57.00-180.00  101
  4  ω     29.00 109.00   1.00   20.00    --  112.00 -94.00  90.00   80
  5  ω     83.00 178.00   1.00   20.00    --  112.00  61.00 150.00   95
  6  ω     29.00 109.00   1.00   20.00    --  112.00 -94.00-150.00   80
  7  ω     36.00 116.00   1.00   20.00    --  112.00-111.00  60.00   80
  8  ω     29.00 109.00   1.00   20.00    --  112.00 -94.00-180.00   80
  9  ω     84.00 178.00   1.00   20.00    --  112.00  30.00-180.00   94
 10  ω     86.00 178.00   1.00   20.00    --  112.00  45.00 -90.00   92
 11  ω   -115.00 -20.00   1.00    4.00    --  -42.35 -57.00 -60.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0277411000
_diffrn_orient_matrix_UB_12      0.0361946000
_diffrn_orient_matrix_UB_13      -0.0305788000
_diffrn_orient_matrix_UB_21      -0.0523904000
_diffrn_orient_matrix_UB_22      0.0495884000
_diffrn_orient_matrix_UB_23      0.0199674000
_diffrn_orient_matrix_UB_31      0.0777501000
_diffrn_orient_matrix_UB_32      0.0462228000
_diffrn_orient_matrix_UB_33      0.0025594000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            68468
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         3.568
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.520
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         12155
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0913P)²+92.1801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10527
_reflns_number_total             12155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03044a2.cif
_cod_data_source_block           UHM-70
_cod_depositor_comments
'Adding full bibliography for 7701221--7701232.cif.'
_cod_database_code               7701229
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_cell_oxdiff_length_a            15.7567(3)
_cell_oxdiff_length_b            20.0469(3)
_cell_oxdiff_length_c            42.0801(7)
_cell_oxdiff_angle_alpha         90.0340(14)
_cell_oxdiff_angle_beta          90.0189(15)
_cell_oxdiff_angle_gamma         89.9374(16)
_cell_oxdiff_volume              13291.9(4)
_cell_oxdiff_measurement_reflns_used 24759
_shelx_estimated_absorpt_t_min   0.271
_shelx_estimated_absorpt_t_max   0.757
_oxdiff_exptl_absorpt_empirical_full_min 0.662
_oxdiff_exptl_absorpt_empirical_full_max 2.588
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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'
'-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_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.42854(3) 0.18121(2) 0.11506(2) 0.04078(16) Uani 1 1 d . . . . .
Cd2 Cd 0.11049(4) 0.17715(2) 0.38688(2) 0.04389(17) Uani 1 1 d . . . . .
P40A P 0.22843(12) 0.44459(11) 0.24191(4) 0.0506(4) Uani 1 1 d . . . . .
O10A O 0.4663(4) 0.3144(2) 0.11341(10) 0.0485(12) Uani 1 1 d . . . . .
O11A O 0.4033(4) 0.2583(2) 0.15222(12) 0.0559(13) Uani 1 1 d . . . . .
O12A O 0.3950(3) 0.5599(2) 0.11326(10) 0.0485(12) Uani 1 1 d . . . . .
O13A O 0.3765(3) 0.6112(2) 0.15870(10) 0.0450(11) Uani 1 1 d . . . . .
O30A O 0.0712(3) 0.3202(2) 0.38893(11) 0.0501(12) Uani 1 1 d . . . . .
O31A O 0.1663(4) 0.2622(2) 0.36141(11) 0.0565(14) Uani 1 1 d . . . . .
O32A O 0.0798(3) 0.5678(2) 0.38387(13) 0.0552(13) Uani 1 1 d . . . . .
O33A O 0.1651(4) 0.6174(2) 0.35037(12) 0.0597(15) Uani 1 1 d . . . . .
C10A C 0.3973(4) 0.4302(3) 0.20895(15) 0.0367(13) Uani 1 1 d . . . . .
C11A C 0.4109(4) 0.3725(3) 0.19117(15) 0.0384(14) Uani 1 1 d . . . . .
H11A H 0.417388 0.330982 0.201779 0.046 Uiso 1 1 calc R U . . .
C12A C 0.4149(4) 0.3746(3) 0.15857(15) 0.0385(14) Uani 1 1 d . . . . .
C13A C 0.4071(4) 0.4349(3) 0.14255(15) 0.0347(13) Uani 1 1 d . . . . .
H13A H 0.411203 0.436465 0.120043 0.042 Uiso 1 1 calc R U . . .
C14A C 0.3931(4) 0.4934(3) 0.16010(14) 0.0362(13) Uani 1 1 d . . . . .
C15A C 0.3882(4) 0.4904(3) 0.19302(14) 0.0372(13) Uani 1 1 d . . . . .
H15A H 0.378468 0.530119 0.204787 0.045 Uiso 1 1 calc R U . . .
C16A C 0.4303(5) 0.3114(3) 0.14004(16) 0.0451(16) Uani 1 1 d . . . . .
C17A C 0.3878(4) 0.5594(3) 0.14323(15) 0.0394(14) Uani 1 1 d . . . . .
C20A C 0.3278(4) 0.4338(3) 0.26381(15) 0.0365(13) Uani 1 1 d . . . . .
C21A C 0.4009(4) 0.4254(3) 0.24428(15) 0.0390(14) Uani 1 1 d . . . . .
C22A C 0.4799(5) 0.4105(4) 0.25769(17) 0.0511(17) Uani 1 1 d . . . . .
H22A H 0.527881 0.403892 0.244406 0.061 Uiso 1 1 calc R U . . .
C23A C 0.4880(5) 0.4054(5) 0.29045(18) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.541653 0.395916 0.299705 0.073 Uiso 1 1 calc R U . . .
C24A C 0.4169(5) 0.4143(4) 0.30960(17) 0.0535(18) Uani 1 1 d . . . . .
H24A H 0.423079 0.410919 0.331994 0.064 Uiso 1 1 calc R U . . .
C25A C 0.3381(4) 0.4279(3) 0.29718(15) 0.0372(13) Uani 1 1 d . . . . .
C30A C 0.2664(4) 0.4340(3) 0.32046(14) 0.0383(14) Uani 1 1 d . . . . .
C31A C 0.2347(4) 0.3766(3) 0.33415(14) 0.0398(14) Uani 1 1 d . . . . .
H31A H 0.258204 0.334657 0.328407 0.048 Uiso 1 1 calc R U . . .
C32A C 0.1688(4) 0.3791(3) 0.35627(14) 0.0381(14) Uani 1 1 d . . . . .
C33A C 0.1353(4) 0.4405(3) 0.36501(14) 0.0353(13) Uani 1 1 d . . . . .
H33A H 0.089143 0.442783 0.379508 0.042 Uiso 1 1 calc R U . . .
C34A C 0.1701(4) 0.4994(3) 0.35225(14) 0.0398(14) Uani 1 1 d . . . . .
C35A C 0.2351(4) 0.4956(3) 0.32975(14) 0.0413(14) Uani 1 1 d . . . . .
H35A H 0.257813 0.535311 0.320799 0.050 Uiso 1 1 calc R U . . .
C36A C 0.1321(5) 0.3162(3) 0.36942(15) 0.0445(16) Uani 1 1 d . . . . .
C37A C 0.1370(5) 0.5661(3) 0.36253(15) 0.0434(15) Uani 1 1 d . . . . .
C40A C 0.2033(5) 0.5339(5) 0.24649(18) 0.059(2) Uani 1 1 d . . . . .
C41A C 0.2657(6) 0.5793(4) 0.2568(2) 0.067(2) Uani 1 1 d . . . . .
H41A H 0.319359 0.563662 0.263922 0.081 Uiso 1 1 calc R U . . .
C42A C 0.2479(9) 0.6481(5) 0.2565(3) 0.104(4) Uani 1 1 d . . . . .
H42A H 0.290199 0.679005 0.262998 0.124 Uiso 1 1 calc R U . . .
C43A C 0.1703(11) 0.6710(6) 0.2469(4) 0.117(5) Uani 1 1 d . . . . .
H43A H 0.157729 0.717320 0.247558 0.140 Uiso 1 1 calc R U . . .
C44A C 0.1093(9) 0.6253(7) 0.2361(3) 0.111(5) Uani 1 1 d . . . . .
H44A H 0.055779 0.640746 0.228728 0.133 Uiso 1 1 calc R U . . .
C45A C 0.1271(6) 0.5578(6) 0.2361(2) 0.085(3) Uani 1 1 d . . . . .
H45A H 0.085337 0.527340 0.228669 0.102 Uiso 1 1 calc R U . . .
C46A C 0.1495(5) 0.3989(4) 0.26552(16) 0.0555(19) Uani 1 1 d . . . . .
C47A C 0.0832(5) 0.4284(5) 0.28220(17) 0.063(2) Uani 1 1 d . . . . .
H47A H 0.078662 0.475665 0.283091 0.075 Uiso 1 1 calc R U . . .
C48A C 0.0226(6) 0.3882(6) 0.29779(19) 0.076(3) Uani 1 1 d . . . . .
H48A H -0.023109 0.408250 0.308993 0.091 Uiso 1 1 calc R U . . .
C49A C 0.0300(7) 0.3199(6) 0.2967(2) 0.080(3) Uani 1 1 d . . . . .
H49A H -0.010119 0.292575 0.307396 0.097 Uiso 1 1 calc R U . . .
C50A C 0.0958(8) 0.2912(6) 0.2800(2) 0.091(4) Uani 1 1 d . . . . .
H50A H 0.101064 0.243983 0.279202 0.110 Uiso 1 1 calc R U . . .
C51A C 0.1546(7) 0.3311(5) 0.2644(2) 0.072(3) Uani 1 1 d . . . . .
H51A H 0.199101 0.310715 0.252652 0.087 Uiso 1 1 calc R U . . .
P40B P 0.51863(18) 0.28631(15) 0.500000 0.0552(7) Uani 1 2 d S T P . .
O10B O 0.1239(3) 0.1912(2) 0.44086(10) 0.0465(11) Uani 1 1 d . . . . .
O11B O 0.2408(4) 0.1620(3) 0.41547(12) 0.0652(15) Uani 1 1 d . . . . .
O30B O 0.8081(4) 0.2862(3) 0.58480(11) 0.0600(14) Uani 1 1 d . . . . .
O31B O 0.9219(3) 0.3182(3) 0.55951(11) 0.0581(14) Uani 1 1 d . . . . .
C10B C 0.3803(8) 0.1591(6) 0.500000 0.062(3) Uani 1 2 d S T P . .
C11B C 0.3359(5) 0.1625(4) 0.4718(2) 0.0539(18) Uani 1 1 d . . . . .
H11B H 0.365684 0.158671 0.452263 0.065 Uiso 1 1 calc R U . . .
C12B C 0.2492(5) 0.1715(3) 0.47148(16) 0.0461(16) Uani 1 1 d . . . . .
C13B C 0.2051(6) 0.1780(5) 0.500000 0.043(2) Uani 1 2 d S T P . .
H13B H 0.145823 0.186620 0.499999 0.052 Uiso 1 2 calc R U P . .
C14B C 0.2019(5) 0.1753(3) 0.44062(16) 0.0476(17) Uani 1 1 d . . . . .
C20B C 0.5361(5) 0.1947(3) 0.500000 0.050(2) Uani 1 2 d GS T P A .
C21B C 0.4734(4) 0.1473(4) 0.4944(3) 0.064(5) Uani 0.5 1 d G . P A -1
C22B C 0.4958(6) 0.0833(4) 0.4849(4) 0.075(5) Uani 0.5 1 d G . P A -1
H22B H 0.452992 0.050882 0.481087 0.090 Uiso 0.5 1 calc R U P A -1
C23B C 0.5808(7) 0.0665(4) 0.4811(3) 0.099(8) Uani 0.5 1 d G . P A -1
H23B H 0.596121 0.022736 0.474685 0.118 Uiso 0.5 1 calc R U P A -1
C24B C 0.6435(5) 0.1139(5) 0.4868(4) 0.082(6) Uani 0.5 1 d G . P A -1
H24B H 0.701599 0.102481 0.484165 0.098 Uiso 0.5 1 calc R U P A -1
C25B C 0.6211(4) 0.1780(4) 0.4962(3) 0.069(4) Uani 0.5 1 d G . P A -1
C30B C 0.6940(7) 0.2254(6) 0.500000 0.055(3) Uani 1 2 d S T P . .
C31B C 0.7313(5) 0.2442(4) 0.52822(18) 0.0554(19) Uani 1 1 d . . . . .
H31B H 0.705620 0.231729 0.547752 0.066 Uiso 1 1 calc R U . . .
C32B C 0.8059(5) 0.2812(4) 0.52856(16) 0.0460(16) Uani 1 1 d . . . . .
C33B C 0.8427(6) 0.2992(5) 0.500000 0.044(2) Uani 1 2 d S T P . .
H33B H 0.893884 0.324290 0.500000 0.053 Uiso 1 2 calc R U P . .
C34B C 0.8472(5) 0.2974(4) 0.55950(16) 0.0507(17) Uani 1 1 d . . . . .
C40B C 0.4725(9) 0.2999(7) 0.5403(3) 0.081(3) Uani 0.5 1 d G . P B -1
C41B C 0.4853(10) 0.2531(6) 0.5642(4) 0.088(3) Uani 0.5 1 d G . P B -1
H41B H 0.514496 0.212720 0.559701 0.106 Uiso 0.5 1 calc R U P B -1
C42B C 0.4554(11) 0.2653(8) 0.5947(3) 0.121(4) Uani 0.5 1 d G . P B -1
H42B H 0.464096 0.233322 0.611067 0.145 Uiso 0.5 1 calc R U P B -1
C43B C 0.4126(11) 0.3244(10) 0.6014(3) 0.126(6) Uani 0.5 1 d G . P B -1
H43B H 0.392181 0.332743 0.622223 0.151 Uiso 0.5 1 calc R U P B -1
C44B C 0.3999(10) 0.3712(8) 0.5775(4) 0.121(4) Uani 0.5 1 d G . P B -1
H44B H 0.370665 0.411563 0.582013 0.145 Uiso 0.5 1 calc R U P B -1
C45B C 0.4298(10) 0.3590(7) 0.5470(3) 0.088(3) Uani 0.5 1 d G . P B -1
H45B H 0.421064 0.390962 0.530647 0.106 Uiso 0.5 1 calc R U P B -1
C46B C 0.4321(9) 0.3007(7) 0.4729(3) 0.081(3) Uani 0.5 1 d G . P B -1
C47B C 0.3494(9) 0.3195(8) 0.4802(3) 0.088(3) Uani 0.5 1 d G . P B -1
H47B H 0.332583 0.324340 0.501741 0.106 Uiso 0.5 1 calc R U P B -1
C48B C 0.2913(8) 0.3312(9) 0.4560(4) 0.121(4) Uani 0.5 1 d G . P B -1
H48B H 0.234851 0.344000 0.460939 0.145 Uiso 0.5 1 calc R U P B -1
C49B C 0.3160(10) 0.3241(10) 0.4244(3) 0.126(6) Uani 0.5 1 d G . P B -1
H49B H 0.276283 0.332048 0.407857 0.151 Uiso 0.5 1 calc R U P B -1
C50B C 0.3986(11) 0.3053(10) 0.4171(3) 0.121(4) Uani 0.5 1 d G . P B -1
H50B H 0.415448 0.300434 0.395577 0.145 Uiso 0.5 1 calc R U P B -1
C51B C 0.4567(8) 0.2936(8) 0.4414(4) 0.088(3) Uani 0.5 1 d G . P B -1
H51B H 0.513181 0.280774 0.436379 0.106 Uiso 0.5 1 calc R U P B -1
N100 N -0.0044(15) 0.1119(12) 0.4715(5) 0.125(8) Uani 0.5 1 d D U P C -1
H10A H 0.036511 0.143257 0.468275 0.150 Uiso 0.5 1 calc R U P C -1
H10B H 0.009661 0.075794 0.459471 0.150 Uiso 0.5 1 calc R U P C -1
C100 C -0.085(2) 0.1386(18) 0.4594(8) 0.185(18) Uani 0.5 1 d D U P C -1
H10C H -0.078133 0.149963 0.436850 0.277 Uiso 0.5 1 calc R U P C -1
H10D H -0.129255 0.104965 0.461755 0.277 Uiso 0.5 1 calc R U P C -1
H10E H -0.099916 0.178683 0.471376 0.277 Uiso 0.5 1 calc R U P C -1
C101 C -0.001(2) 0.0912(18) 0.5059(7) 0.23(2) Uani 0.5 1 d D U P C -1
H10F H 0.056122 0.074341 0.510897 0.350 Uiso 0.5 1 calc R U P C -1
H10G H -0.013365 0.129729 0.519463 0.350 Uiso 0.5 1 calc R U P C -1
H10H H -0.042704 0.056011 0.509842 0.350 Uiso 0.5 1 calc R U P C -1
N200 N 0.0879(7) 0.3503(5) 0.4594(2) 0.046(2) Uani 0.5 1 d D . P D -1
H20A H 0.087098 0.334303 0.439151 0.055 Uiso 0.5 1 calc R U P D -1
H20B H 0.143322 0.357735 0.464263 0.055 Uiso 0.5 1 calc R U P D -1
C200 C 0.0453(9) 0.4195(7) 0.4581(4) 0.055(3) Uani 0.5 1 d D . P D -1
H20C H 0.075162 0.447702 0.442752 0.082 Uiso 0.5 1 calc R U P D -1
H20D H -0.014122 0.414456 0.451590 0.082 Uiso 0.5 1 calc R U P D -1
H20E H 0.047638 0.440196 0.479175 0.082 Uiso 0.5 1 calc R U P D -1
C201 C 0.0612(6) 0.2973(5) 0.4790(2) 0.030(2) Uani 0.5 1 d D . P D -1
H20F H 0.098165 0.258615 0.475549 0.044 Uiso 0.5 1 calc R U P D -1
H20G H 0.064315 0.311035 0.501275 0.044 Uiso 0.5 1 calc R U P D -1
H20H H 0.002554 0.285296 0.473690 0.044 Uiso 0.5 1 calc R U P D -1
N300 N 0.736(2) 0.451(2) 0.5647(9) 0.247(18) Uani 0.5 1 d D U P E -1
H30A H 0.754710 0.492368 0.570469 0.296 Uiso 0.5 1 calc R U P E -1
H30B H 0.774939 0.420519 0.570995 0.296 Uiso 0.5 1 calc R U P E -1
C300 C 0.652(3) 0.437(3) 0.5806(10) 0.25(2) Uani 0.5 1 d D U P E -1
H30C H 0.658700 0.439052 0.603723 0.376 Uiso 0.5 1 calc R U P E -1
H30D H 0.609986 0.470506 0.573912 0.376 Uiso 0.5 1 calc R U P E -1
H30E H 0.631931 0.392561 0.574483 0.376 Uiso 0.5 1 calc R U P E -1
C301 C 0.725(3) 0.4481(11) 0.5301(8) 0.210(16) Uani 0.5 1 d D U P E -1
H30F H 0.778925 0.457244 0.519635 0.315 Uiso 0.5 1 calc R U P E -1
H30G H 0.704655 0.403580 0.524075 0.315 Uiso 0.5 1 calc R U P E -1
H30H H 0.682710 0.481524 0.523503 0.315 Uiso 0.5 1 calc R U P E -1
N400 N 0.7046(15) 0.2592(13) 0.6438(5) 0.136(8) Uani 0.5 1 d D U P . .
H40A H 0.690712 0.226204 0.629870 0.163 Uiso 0.5 1 calc R U P . .
H40B H 0.757221 0.273975 0.638311 0.163 Uiso 0.5 1 calc R U P . .
C400 C 0.7109(14) 0.2293(16) 0.6752(5) 0.134(10) Uani 0.5 1 d D U P . .
H40C H 0.753019 0.193373 0.674815 0.201 Uiso 0.5 1 calc R U P . .
H40D H 0.728279 0.263355 0.690600 0.201 Uiso 0.5 1 calc R U P . .
H40E H 0.655537 0.211108 0.681368 0.201 Uiso 0.5 1 calc R U P . .
C401 C 0.6433(18) 0.3160(16) 0.6386(9) 0.174(15) Uani 0.5 1 d D U P . .
H40F H 0.646270 0.330675 0.616428 0.262 Uiso 0.5 1 calc R U P . .
H40G H 0.585480 0.300945 0.643399 0.262 Uiso 0.5 1 calc R U P . .
H40H H 0.658222 0.353192 0.652630 0.262 Uiso 0.5 1 calc R U P . .
O500 O 0.000000 0.000000 0.4298(3) 0.119(4) Uani 1 2 d DS T P . .
H500 H 0.046(13) 0.028(13) 0.438(5) 0.178 Uiso 0.5 1 d D U P F -1
H501 H 0.012(13) 0.008(8) 0.4072(14) 0.178 Uiso 0.5 1 d D U P G -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O11A Cd1 O30A 103.8(2) . 4
O11A Cd1 O32A 131.77(18) . 3_545
O30A Cd1 O32A 92.65(18) 4 3_545
O11A Cd1 O31B 133.48(19) . 7_565
O30A Cd1 O31B 88.29(17) 4 7_565
O32A Cd1 O31B 91.3(2) 3_545 7_565
O11A Cd1 O30B 92.4(2) . 7_565
O30A Cd1 O30B 139.45(17) 4 7_565
O32A Cd1 O30B 103.8(2) 3_545 7_565
O31B Cd1 O30B 55.11(17) 7_565 7_565
O11A Cd1 O33A 80.62(17) . 3_545
O30A Cd1 O33A 129.94(19) 4 3_545
O32A Cd1 O33A 55.18(17) 3_545 3_545
O31B Cd1 O33A 124.91(19) 7_565 3_545
O30B Cd1 O33A 88.9(2) 7_565 3_545
O11A Cd1 C37A 106.17(19) . 3_545
O30A Cd1 C37A 113.4(2) 4 3_545
O32A Cd1 C37A 28.06(19) 3_545 3_545
O31B Cd1 C37A 109.6(2) 7_565 3_545
O30B Cd1 C37A 96.7(2) 7_565 3_545
O33A Cd1 C37A 27.13(18) 3_545 3_545
O11A Cd1 C34B 114.3(2) . 7_565
O30A Cd1 C34B 114.2(2) 4 7_565
O32A Cd1 C34B 98.5(2) 3_545 7_565
O31B Cd1 C34B 27.5(2) 7_565 7_565
O30B Cd1 C34B 27.6(2) 7_565 7_565
O33A Cd1 C34B 108.3(2) 3_545 7_565
C37A Cd1 C34B 104.9(2) 3_545 7_565
O31A Cd2 O10A 109.8(2) . 4_455
O31A Cd2 O10B 110.54(18) . .
O10A Cd2 O10B 95.03(17) 4_455 .
O31A Cd2 O13A 90.19(16) . 3_545
O10A Cd2 O13A 97.21(17) 4_455 3_545
O10B Cd2 O13A 150.63(17) . 3_545
O31A Cd2 O12A 142.07(17) . 3_545
O10A Cd2 O12A 92.17(18) 4_455 3_545
O10B Cd2 O12A 97.35(16) . 3_545
O13A Cd2 O12A 55.67(15) 3_545 3_545
O31A Cd2 O11B 90.0(2) . .
O10A Cd2 O11B 149.95(17) 4_455 .
O10B Cd2 O11B 56.02(18) . .
O13A Cd2 O11B 105.35(18) 3_545 .
O12A Cd2 O11B 84.6(2) 3_545 .
O31A Cd2 C17A 116.64(18) . 3_545
O10A Cd2 C17A 94.22(18) 4_455 3_545
O10B Cd2 C17A 125.05(19) . 3_545
O13A Cd2 C17A 27.49(17) 3_545 3_545
O12A Cd2 C17A 28.22(17) 3_545 3_545
O11B Cd2 C17A 96.7(2) . 3_545
O31A Cd2 C14B 102.0(2) . .
O10A Cd2 C14B 122.8(2) 4_455 .
O10B Cd2 C14B 28.2(2) . .
O13A Cd2 C14B 129.6(2) 3_545 .
O12A Cd2 C14B 90.49(19) 3_545 .
O11B Cd2 C14B 27.8(2) . .
C17A Cd2 C14B 112.4(2) 3_545 .
C20A P40A C46A 104.3(3) . .
C20A P40A C40A 104.2(3) . .
C46A P40A C40A 106.4(4) . .
C16A O10A Cd2 117.3(5) . 4
C16A O11A Cd1 103.9(4) . .
C17A O12A Cd2 90.4(4) . 3
C17A O13A Cd2 91.7(4) . 3
C36A O30A Cd1 135.0(5) . 4_455
C36A O31A Cd2 111.5(4) . .
C37A O32A Cd1 94.6(4) . 3
C37A O33A Cd1 88.4(4) . 3
C15A C10A C11A 118.5(6) . .
C15A C10A C21A 122.8(5) . .
C11A C10A C21A 118.4(5) . .
C12A C11A C10A 121.1(6) . .
C11A C12A C13A 120.5(6) . .
C11A C12A C16A 119.8(6) . .
C13A C12A C16A 119.6(6) . .
C12A C13A C14A 119.0(6) . .
C15A C14A C13A 119.9(6) . .
C15A C14A C17A 120.3(6) . .
C13A C14A C17A 119.7(5) . .
C10A C15A C14A 120.9(6) . .
O11A C16A O10A 123.9(6) . .
O11A C16A C12A 116.5(6) . .
O10A C16A C12A 119.6(6) . .
O13A C17A O12A 122.0(6) . .
O13A C17A C14A 119.8(6) . .
O12A C17A C14A 118.2(6) . .
O13A C17A Cd2 60.8(3) . 3
O12A C17A Cd2 61.4(3) . 3
C14A C17A Cd2 176.2(5) . 3
C25A C20A C21A 118.0(6) . .
C25A C20A P40A 127.3(5) . .
C21A C20A P40A 114.5(5) . .
C22A C21A C20A 120.8(6) . .
C22A C21A C10A 116.8(6) . .
C20A C21A C10A 122.5(6) . .
C23A C22A C21A 119.9(6) . .
C22A C23A C24A 119.4(7) . .
C25A C24A C23A 122.2(7) . .
C24A C25A C20A 119.7(6) . .
C24A C25A C30A 116.6(6) . .
C20A C25A C30A 123.6(6) . .
C31A C30A C35A 119.8(6) . .
C31A C30A C25A 118.5(6) . .
C35A C30A C25A 121.6(6) . .
C30A C31A C32A 121.2(6) . .
C33A C32A C31A 119.4(6) . .
C33A C32A C36A 120.1(6) . .
C31A C32A C36A 120.4(6) . .
C32A C33A C34A 119.5(6) . .
C35A C34A C33A 120.0(6) . .
C35A C34A C37A 119.9(6) . .
C33A C34A C37A 120.1(6) . .
C30A C35A C34A 120.0(6) . .
O31A C36A O30A 123.6(6) . .
O31A C36A C32A 117.5(6) . .
O30A C36A C32A 118.8(6) . .
O33A C37A O32A 121.8(6) . .
O33A C37A C34A 120.0(6) . .
O32A C37A C34A 118.2(6) . .
O33A C37A Cd1 64.5(4) . 3
O32A C37A Cd1 57.3(3) . 3
C34A C37A Cd1 175.4(5) . 3
C45A C40A C41A 119.1(9) . .
C45A C40A P40A 119.7(9) . .
C41A C40A P40A 120.7(6) . .
C42A C41A C40A 119.4(11) . .
C43A C42A C41A 120.7(14) . .
C42A C43A C44A 119.3(11) . .
C45A C44A C43A 120.0(12) . .
C40A C45A C44A 121.4(13) . .
C51A C46A C47A 119.1(8) . .
C51A C46A P40A 116.1(7) . .
C47A C46A P40A 124.7(7) . .
C46A C47A C48A 120.0(10) . .
C49A C48A C47A 119.7(10) . .
C48A C49A C50A 119.8(9) . .
C49A C50A C51A 120.1(10) . .
C46A C51A C50A 121.3(10) . .
C46B P40B C20B 105.7(5) . .
C46B P40B C40B 105.0(8) . .
C20B P40B C40B 101.7(5) . .
C14B O10B Cd2 92.9(4) . .
C14B O11B Cd2 88.8(5) . .
C34B O30B Cd1 90.7(5) . 7_666
C34B O31B Cd1 92.5(4) . 7_666
C11B C10B C11B 118.8(11) 6_556 .
C11B C10B C21B 129.6(8) 6_556 .
C11B C10B C21B 111.5(7) . .
C12B C11B C10B 121.1(8) . .
C11B C12B C13B 119.9(7) . .
C11B C12B C14B 120.5(7) . .
C13B C12B C14B 119.6(7) . .
C12B C13B C12B 119.1(10) . 6_556
O11B C14B O10B 122.3(7) . .
O11B C14B C12B 118.6(7) . .
O10B C14B C12B 119.1(6) . .
O11B C14B Cd2 63.4(4) . .
O10B C14B Cd2 58.9(4) . .
C12B C14B Cd2 176.6(5) . .
C21B C20B C25B 120.0 . .
C21B C20B P40B 124.8(5) . .
C25B C20B P40B 112.4(5) . .
C20B C21B C22B 120.0 . .
C20B C21B C10B 124.0(7) . .
C22B C21B C10B 115.9(7) . .
C23B C22B C21B 120.0 . .
C24B C23B C22B 120.0 . .
C23B C24B C25B 120.0 . .
C24B C25B C20B 120.0 . .
C24B C25B C30B 115.0(7) . .
C20B C25B C30B 125.0(7) . .
C31B C30B C31B 119.0(10) . 6_556
C31B C30B C25B 126.4(7) . .
C31B C30B C25B 114.1(7) 6_556 .
C30B C31B C32B 121.1(7) . .
C33B C32B C31B 119.0(7) . .
C33B C32B C34B 121.2(7) . .
C31B C32B C34B 119.7(6) . .
C32B C33B C32B 120.7(10) 6_556 .
O31B C34B O30B 121.7(7) . .
O31B C34B C32B 119.0(6) . .
O30B C34B C32B 119.2(7) . .
O31B C34B Cd1 60.0(4) . 7_666
O30B C34B Cd1 61.7(4) . 7_666
C32B C34B Cd1 175.9(6) . 7_666
C41B C40B C45B 120.0 . .
C41B C40B P40B 120.2(9) . .
C45B C40B P40B 119.7(9) . .
C42B C41B C40B 120.0 . .
C43B C42B C41B 120.0 . .
C42B C43B C44B 120.0 . .
C45B C44B C43B 120.0 . .
C44B C45B C40B 120.0 . .
C47B C46B C51B 120.0 . .
C47B C46B P40B 127.8(9) . .
C51B C46B P40B 112.2(9) . .
C46B C47B C48B 120.0 . .
C49B C48B C47B 120.0 . .
C48B C49B C50B 120.0 . .
C51B C50B C49B 120.0 . .
C50B C51B C46B 120.0 . .
C100 N100 C101 118(2) . .
C201 N200 C200 124.7(11) . .
C301 N300 C300 109(3) . .
C400 N400 C401 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O11A 2.235(5) .
Cd1 O30A 2.253(5) 4
Cd1 O32A 2.278(5) 3_545
Cd1 O31B 2.340(5) 7_565
Cd1 O30B 2.377(6) 7_565
Cd1 O33A 2.436(5) 3_545
Cd1 C37A 2.698(7) 3_545
Cd1 C34B 2.700(7) 7_565
Cd2 O31A 2.197(5) .
Cd2 O10A 2.278(6) 4_455
Cd2 O10B 2.299(4) .
Cd2 O13A 2.339(4) 3_545
Cd2 O12A 2.351(5) 3_545
Cd2 O11B 2.399(6) .
Cd2 C17A 2.679(6) 3_545
Cd2 C14B 2.682(7) .
P40A C20A 1.829(7) .
P40A C46A 1.836(8) .
P40A C40A 1.844(9) .
O10A C16A 1.258(8) .
O11A C16A 1.255(8) .
O12A C17A 1.267(8) .
O13A C17A 1.237(8) .
O30A C36A 1.266(9) .
O31A C36A 1.256(8) .
O32A C37A 1.273(8) .
O33A C37A 1.231(8) .
C10A C15A 1.387(8) .
C10A C11A 1.395(8) .
C10A C21A 1.491(9) .
C11A C12A 1.374(9) .
C12A C13A 1.388(8) .
C12A C16A 1.508(9) .
C13A C14A 1.403(8) .
C14A C15A 1.389(8) .
C14A C17A 1.505(8) .
C20A C25A 1.419(9) .
C20A C21A 1.425(9) .
C21A C22A 1.398(10) .
C22A C23A 1.389(10) .
C23A C24A 1.391(10) .
C24A C25A 1.375(10) .
C25A C30A 1.500(9) .
C30A C31A 1.380(9) .
C30A C35A 1.387(9) .
C31A C32A 1.395(9) .
C32A C33A 1.390(8) .
C32A C36A 1.493(9) .
C33A C34A 1.408(9) .
C34A C35A 1.396(9) .
C34A C37A 1.499(9) .
C40A C45A 1.366(12) .
C40A C41A 1.408(13) .
C41A C42A 1.408(13) .
C42A C43A 1.366(19) .
C43A C44A 1.40(2) .
C44A C45A 1.381(16) .
C46A C51A 1.362(12) .
C46A C47A 1.392(12) .
C47A C48A 1.411(12) .
C48A C49A 1.375(14) .
C49A C50A 1.379(16) .
C50A C51A 1.389(13) .
P40B C46B 1.801(11) .
P40B C20B 1.856(7) .
P40B C40B 1.867(12) .
O10B C14B 1.270(9) .
O11B C14B 1.252(9) .
O30B C34B 1.251(8) .
O31B C34B 1.249(9) .
C10B C11B 1.379(10) 6_556
C10B C11B 1.379(10) .
C10B C21B 1.506(13) .
C11B C12B 1.379(11) .
C12B C13B 1.393(9) .
C12B C14B 1.499(10) .
C20B C21B 1.3900 .
C20B C25B 1.3900 .
C21B C22B 1.3900 .
C22B C23B 1.3900 .
C23B C24B 1.3900 .
C24B C25B 1.3900 .
C25B C30B 1.498(12) .
C30B C31B 1.378(10) .
C30B C31B 1.378(10) 6_556
C31B C32B 1.389(10) .
C32B C33B 1.383(8) .
C32B C34B 1.492(10) .
C40B C41B 1.3900 .
C40B C45B 1.3900 .
C41B C42B 1.3900 .
C42B C43B 1.3900 .
C43B C44B 1.3900 .
C44B C45B 1.3900 .
C46B C47B 1.3900 .
C46B C51B 1.3900 .
C47B C48B 1.3900 .
C48B C49B 1.3900 .
C49B C50B 1.3900 .
C50B C51B 1.3900 .
N100 C100 1.464(18) .
N100 C101 1.510(19) .
N200 C201 1.409(13) .
N200 C200 1.541(13) .
N300 C301 1.470(19) .
N300 C300 1.510(19) .
N400 C400 1.456(17) .
N400 C401 1.508(18) .
