#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:56:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236095.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_7236095
loop_
_publ_author_name
'Seth, Soana'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C94 H74 Cd0.69 Cu3.31 N2 O30'
_chemical_formula_sum            'C94 H74 Cd0.69 Cu3.31 N2 O30'
_chemical_formula_weight         1999.37
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                108.709(4)
_cell_angle_beta                 104.279(4)
_cell_angle_gamma                107.160(4)
_cell_formula_units_Z            1
_cell_length_a                   15.508(3)
_cell_length_b                   16.241(3)
_cell_length_c                   18.383(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3880.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23659
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.240
_diffrn_reflns_theta_min         1.450
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1027
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.219
_refine_diff_density_min         -2.946
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0069(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         16824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1325
_refine_ls_shift/su_max          1.314
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3390
_refine_ls_wR_factor_ref         0.3910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9010
_reflns_number_total             16824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           Cu@MOF
_cod_original_cell_volume        3880.8(13)
_cod_database_code               7236095
_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.
;
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 1.5000 0.5000 1.0000 0.0328(3) Uani 1 2 d S . P
Cu2 Cu 0.48357(5) 0.33052(5) 0.08704(3) 0.0484(3) Uani 0.656(8) 1 d . . P
Cd2 Cd 0.48357(5) 0.33052(5) 0.08704(3) 0.0484(3) Uani 0.344(8) 1 d . . P
Cu3 Cu 0.5000 0.5000 0.5000 0.1027(7) Uani 1 2 d S . P
O1 O 1.3640(6) 0.3842(6) 0.9910(6) 0.131(3) Uani 1 1 d . . .
O2 O 1.3271(5) 0.2601(8) 1.0085(5) 0.148(4) Uani 1 1 d . . .
O3 O 0.5452(6) 0.3877(4) 0.9348(4) 0.090(2) Uani 1 1 d . . .
O4 O 0.5347(6) 0.2810(5) 0.9849(4) 0.087(2) Uani 1 1 d . . .
O5 O 0.5711(5) -0.5057(4) 0.1242(3) 0.0739(17) Uani 1 1 d . . .
O6 O 0.4969(5) -0.5426(5) 0.2057(4) 0.0860(19) Uani 1 1 d . . .
O7 O 0.4646(6) 0.2133(5) 0.1314(4) 0.094(2) Uani 1 1 d . . .
O8 O 0.6148(6) 0.3241(5) 0.1842(4) 0.090(2) Uani 1 1 d . . .
O9 O 0.7536(6) -0.0766(5) 0.5247(4) 0.106(3) Uani 1 1 d . . .
O10 O 0.7363(5) 0.2059(4) 0.5117(4) 0.0840(19) Uani 1 1 d . . .
O11 O 0.6224(5) 0.0957(5) 0.6020(4) 0.0765(17) Uani 1 1 d . . .
O12 O 0.9433(5) 0.1249(5) 0.6184(3) 0.0824(19) Uani 1 1 d . . .
C1 C 1.3043(6) 0.3068(8) 0.9710(5) 0.084(3) Uani 1 1 d . . .
C2 C 1.2062(9) 0.2731(8) 0.9104(6) 0.087(3) Uani 1 1 d . . .
C3 C 1.1794(10) 0.3229(12) 0.8675(12) 0.170(8) Uani 1 1 d . . .
H3 H 1.2257 0.3808 0.8769 0.204 Uiso 1 1 calc R U .
C4 C 1.0886(11) 0.2906(11) 0.8126(11) 0.149(7) Uani 1 1 d . . .
H4 H 1.0758 0.3262 0.7837 0.179 Uiso 1 1 calc R U .
C5 C 1.0175(8) 0.2130(8) 0.7972(5) 0.084(3) Uani 1 1 d . . .
C6 C 1.0387(13) 0.1653(12) 0.8467(16) 0.259(15) Uani 1 1 d . . .
H6 H 0.9896 0.1129 0.8431 0.311 Uiso 1 1 calc R U .
C7 C 1.1337(11) 0.1976(12) 0.9007(12) 0.178(9) Uani 1 1 d . . .
H7 H 1.1472 0.1643 0.9317 0.214 Uiso 1 1 calc R U .
C8 C 0.9141(7) 0.1824(7) 0.7441(5) 0.073(2) Uani 1 1 d . . .
C9 C 0.8506(7) 0.1962(7) 0.7809(5) 0.080(3) Uani 1 1 d . . .
H9 H 0.8738 0.2249 0.8385 0.096 Uiso 1 1 calc R U .
C10 C 0.7519(7) 0.1698(7) 0.7368(5) 0.076(3) Uani 1 1 d . . .
C11 C 0.7180(7) 0.1238(7) 0.6494(5) 0.080(3) Uani 1 1 d . . .
C12 C 0.7857(7) 0.1130(6) 0.6088(5) 0.072(2) Uani 1 1 d . . .
C13 C 0.8823(7) 0.1415(6) 0.6565(5) 0.071(2) Uani 1 1 d . . .
C14 C 0.9795(14) 0.1916(13) 0.5897(10) 0.159(6) Uani 1 1 d . . .
H14A H 0.9836 0.2522 0.6245 0.238 Uiso 1 1 calc R U .
H14B H 0.9369 0.1718 0.5339 0.238 Uiso 1 1 calc R U .
H14C H 1.0432 0.1971 0.5908 0.238 Uiso 1 1 calc R U .
C15 C 0.5618(9) 0.0081(10) 0.5972(7) 0.109(4) Uani 1 1 d . . .
H15A H 0.4956 0.0017 0.5814 0.163 Uiso 1 1 calc R U .
H15B H 0.5825 0.0066 0.6503 0.163 Uiso 1 1 calc R U .
H15C H 0.5664 -0.0434 0.5567 0.163 Uiso 1 1 calc R U .
C16 C 0.6903(7) 0.1953(7) 0.7799(5) 0.080(3) Uani 1 1 d . . .
C17 C 0.6354(8) 0.2455(8) 0.7582(6) 0.089(3) Uani 1 1 d . . .
H17 H 0.6283 0.2534 0.7095 0.106 Uiso 1 1 calc R U .
C18 C 0.5917(8) 0.2833(7) 0.8112(5) 0.083(3) Uani 1 1 d . . .
H18 H 0.5584 0.3191 0.7983 0.099 Uiso 1 1 calc R U .
C19 C 0.5966(6) 0.2694(6) 0.8794(5) 0.071(2) Uani 1 1 d . . .
C20 C 0.6447(7) 0.2159(7) 0.9006(5) 0.080(3) Uani 1 1 d . . .
H20 H 0.6449 0.2038 0.9468 0.096 Uiso 1 1 calc R U .
C21 C 0.6920(8) 0.1808(7) 0.8525(5) 0.084(3) Uani 1 1 d . . .
H21 H 0.7261 0.1467 0.8679 0.101 Uiso 1 1 calc R U .
C22 C 0.5511(8) 0.3192(7) 0.9387(5) 0.077(3) Uani 1 1 d . . .
C23 C 0.7431(7) 0.0654(7) 0.5169(5) 0.070(2) Uani 1 1 d . . .
C24 C 0.7281(7) -0.0313(7) 0.4766(5) 0.076(3) Uani 1 1 d . . .
C25 C 0.6823(8) -0.0808(7) 0.3917(5) 0.074(2) Uani 1 1 d . . .
C26 C 0.6568(8) -0.0288(7) 0.3473(5) 0.083(3) Uani 1 1 d . . .
H26 H 0.6249 -0.0614 0.2900 0.099 Uiso 1 1 calc R U .
C27 C 0.6756(7) 0.0645(6) 0.3826(5) 0.070(2) Uani 1 1 d . . .
C28 C 0.7161(7) 0.1082(7) 0.4684(5) 0.078(3) Uani 1 1 d . . .
C29 C 0.6546(9) 0.2296(8) 0.5052(7) 0.101(3) Uani 1 1 d . . .
H29A H 0.6642 0.2751 0.5583 0.152 Uiso 1 1 calc R U .
H29B H 0.5970 0.1733 0.4870 0.152 Uiso 1 1 calc R U .
H29C H 0.6473 0.2566 0.4658 0.152 Uiso 1 1 calc R U .
C30 C 0.8389(10) -0.0990(10) 0.5163(7) 0.128(5) Uani 1 1 d . . .
H30A H 0.8394 -0.1496 0.5324 0.192 Uiso 1 1 calc R U .
H30B H 0.8983 -0.0435 0.5513 0.192 Uiso 1 1 calc R U .
H30C H 0.8336 -0.1184 0.4597 0.192 Uiso 1 1 calc R U .
C31 C 0.6537(8) -0.1857(7) 0.3445(5) 0.078(3) Uani 1 1 d . . .
C32 C 0.6079(7) -0.2485(7) 0.3684(5) 0.072(2) Uani 1 1 d . . .
H32 H 0.5990 -0.2277 0.4182 0.086 Uiso 1 1 calc R U .
C33 C 0.5720(8) -0.3487(7) 0.3177(5) 0.077(3) Uani 1 1 d . . .
H33 H 0.5361 -0.3931 0.3324 0.092 Uiso 1 1 calc R U .
C34 C 0.5921(7) -0.3786(6) 0.2453(6) 0.072(2) Uiso 1 1 d . . .
C35 C 0.6413(6) -0.3136(6) 0.2250(6) 0.072(2) Uiso 1 1 d . . .
H35 H 0.6548 -0.3340 0.1774 0.086 Uiso 1 1 calc R U .
C36 C 0.6741(8) -0.2157(7) 0.2721(6) 0.085(3) Uani 1 1 d . . .
H36 H 0.7083 -0.1717 0.2562 0.102 Uiso 1 1 calc R U .
C37 C 0.5526(8) -0.4774(8) 0.1873(5) 0.077(3) Uani 1 1 d . . .
C38 C 0.6457(7) 0.1120(7) 0.3279(5) 0.074(2) Uani 1 1 d . . .
C39 C 0.5565(8) 0.0673(7) 0.2637(4) 0.076(3) Uani 1 1 d . . .
H39 H 0.5148 0.0060 0.2515 0.091 Uiso 1 1 calc R U .
C40 C 0.5300(8) 0.1124(7) 0.2190(5) 0.076(3) Uani 1 1 d . . .
H40 H 0.4682 0.0818 0.1774 0.091 Uiso 1 1 calc R U .
C41 C 0.5869(8) 0.1986(7) 0.2302(5) 0.077(3) Uani 1 1 d . . .
C42 C 0.6794(8) 0.2432(9) 0.2915(6) 0.088(3) Uani 1 1 d . . .
H42 H 0.7212 0.3027 0.3000 0.105 Uiso 1 1 calc R U .
C43 C 0.7100(8) 0.2005(9) 0.3400(7) 0.094(3) Uani 1 1 d . . .
H43 H 0.7727 0.2301 0.3803 0.113 Uiso 1 1 calc R U .
C44 C 0.5563(9) 0.2516(8) 0.1784(6) 0.077(3) Uani 1 1 d . . .
O13 O 0.3715(10) 0.3959(11) 0.3811(13) 0.255(9) Uani 1 1 d . . .
O14 O 0.5880(15) 0.4680(12) 0.4237(10) 0.235(5) Uani 1 1 d . . .
O15 O 0.4857(12) 0.6114(10) 0.4635(10) 0.222(7) Uani 1 1 d . . .
N1 N 0.726(2) 0.5586(17) 0.4111(14) 0.235(5) Uani 1 1 d . . .
C47 C 0.729(2) 0.6279(18) 0.4834(15) 0.235(5) Uani 1 1 d . . .
H47A H 0.7173 0.6778 0.4713 0.352 Uiso 1 1 calc R U .
H47B H 0.7918 0.6543 0.5269 0.352 Uiso 1 1 calc R U .
H47C H 0.6796 0.5986 0.5009 0.352 Uiso 1 1 calc R U .
C48 C 0.642(2) 0.475(2) 0.3744(18) 0.235(5) Uani 1 1 d . . .
H48 H 0.6234 0.4286 0.3215 0.282 Uiso 1 1 calc R U .
C49 C 0.778(2) 0.5503(17) 0.3476(15) 0.235(5) Uani 1 1 d . . .
H49A H 0.7359 0.4950 0.2967 0.352 Uiso 1 1 calc R U .
H49B H 0.8376 0.5448 0.3700 0.352 Uiso 1 1 calc R U .
H49C H 0.7916 0.6061 0.3372 0.352 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Cu1 O3 180.0 2_767 1_655
O3 Cu1 O1 89.9(3) 2_767 .
O3 Cu1 O1 90.1(3) 1_655 .
O3 Cu1 O1 90.1(3) 2_767 2_867
O3 Cu1 O1 89.9(3) 1_655 2_867
O1 Cu1 O1 180.0(3) . 2_867
O3 Cu1 O5 89.4(2) 2_767 2_756
O3 Cu1 O5 90.6(2) 1_655 2_756
O1 Cu1 O5 96.8(3) . 2_756
O1 Cu1 O5 83.2(3) 2_867 2_756
O3 Cu1 O5 90.6(2) 2_767 1_666
O3 Cu1 O5 89.4(2) 1_655 1_666
O1 Cu1 O5 83.2(3) . 1_666
O1 Cu1 O5 96.8(3) 2_867 1_666
O5 Cu1 O5 180.0 2_756 1_666
O2 Cu2 O4 95.9(4) 1_454 1_554
O2 Cu2 O7 89.4(3) 1_454 .
O4 Cu2 O7 102.5(3) 1_554 .
O2 Cu2 O5 119.6(3) 1_454 1_565
O4 Cu2 O5 94.1(2) 1_554 1_565
O7 Cu2 O5 145.0(2) . 1_565
O2 Cu2 O6 104.6(4) 1_454 1_565
O4 Cu2 O6 149.1(3) 1_554 1_565
O7 Cu2 O6 100.6(3) . 1_565
O5 Cu2 O6 55.7(2) 1_565 1_565
O2 Cu2 O8 145.8(3) 1_454 .
O4 Cu2 O8 91.7(3) 1_554 .
O7 Cu2 O8 56.4(3) . .
O5 Cu2 O8 92.9(2) 1_565 .
O6 Cu2 O8 84.2(2) 1_565 .
O15 Cu3 O15 180.0(10) . 2_666
O15 Cu3 O14 87.5(6) . 2_666
O15 Cu3 O14 92.5(6) 2_666 2_666
O15 Cu3 O14 92.5(6) . .
O15 Cu3 O14 87.5(6) 2_666 .
O14 Cu3 O14 180.0 2_666 .
O15 Cu3 O13 87.0(6) . .
O15 Cu3 O13 93.0(6) 2_666 .
O14 Cu3 O13 95.9(7) 2_666 .
O14 Cu3 O13 84.1(7) . .
O15 Cu3 O13 93.0(6) . 2_666
O15 Cu3 O13 87.0(6) 2_666 2_666
O14 Cu3 O13 84.1(7) 2_666 2_666
O14 Cu3 O13 95.9(7) . 2_666
O13 Cu3 O13 180.0(10) . 2_666
C1 O1 Cu1 159.2(7) . .
C1 O2 Cd2 110.7(7) . 1_656
C1 O2 Cu2 110.7(7) . 1_656
Cd2 O2 Cu2 0.0 1_656 1_656
C22 O3 Cu1 137.3(6) . 1_455
C22 O4 Cd2 127.0(6) . 1_556
C22 O4 Cu2 127.0(6) . 1_556
Cd2 O4 Cu2 0.0 1_556 1_556
C37 O5 Cu1 125.6(5) . 1_444
C37 O5 Cd2 94.6(6) . 1_545
Cu1 O5 Cd2 99.4(2) 1_444 1_545
C37 O5 Cu2 94.6(6) . 1_545
Cu1 O5 Cu2 99.4(2) 1_444 1_545
Cd2 O5 Cu2 0.0 1_545 1_545
C37 O6 Cd2 91.2(5) . 1_545
C37 O6 Cu2 91.2(5) . 1_545
Cd2 O6 Cu2 0.0 1_545 1_545
C44 O7 Cu2 91.9(6) . .
C44 O8 Cu2 87.8(6) . .
C24 O9 C30 112.0(9) . .
C29 O10 C28 116.4(8) . .
C11 O11 C15 112.0(8) . .
C13 O12 C14 114.3(10) . .
O1 C1 O2 117.1(8) . .
O1 C1 C2 120.5(12) . .
O2 C1 C2 122.2(10) . .
C7 C2 C3 115.0(12) . .
C7 C2 C1 121.2(11) . .
C3 C2 C1 123.3(12) . .
C4 C3 C2 122.1(14) . .
C4 C3 H3 119.0 . .
C2 C3 H3 118.9 . .
C5 C4 C3 124.1(13) . .
C5 C4 H4 117.9 . .
C3 C4 H4 117.9 . .
C4 C5 C6 115.8(11) . .
C4 C5 C8 124.6(10) . .
C6 C5 C8 118.6(12) . .
C7 C6 C5 119.1(17) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C2 C7 C6 123.4(15) . .
C2 C7 H7 118.3 . .
C6 C7 H7 118.3 . .
C9 C8 C13 120.0(9) . .
C9 C8 C5 119.0(8) . .
C13 C8 C5 121.0(8) . .
C8 C9 C10 123.6(8) . .
C8 C9 H9 118.2 . .
C10 C9 H9 118.2 . .
C9 C10 C11 116.9(8) . .
C9 C10 C16 120.6(8) . .
C11 C10 C16 122.3(8) . .
O11 C11 C10 120.3(8) . .
O11 C11 C12 119.2(7) . .
C10 C11 C12 120.2(8) . .
C13 C12 C11 119.4(7) . .
C13 C12 C23 124.5(8) . .
C11 C12 C23 116.1(8) . .
O12 C13 C12 119.0(7) . .
O12 C13 C8 121.2(8) . .
C12 C13 C8 119.7(8) . .
O12 C14 H14A 109.5 . .
O12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O11 C15 H15A 109.5 . .
O11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 116.8(8) . .
C17 C16 C10 122.0(9) . .
C21 C16 C10 120.8(8) . .
C18 C17 C16 119.2(9) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C19 C18 C17 121.8(9) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 121.1(8) . .
C18 C19 C22 118.9(8) . .
C20 C19 C22 119.9(8) . .
C21 C20 C19 119.1(9) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C16 121.8(9) . .
C20 C21 H21 119.1 . .
C16 C21 H21 119.1 . .
O3 C22 O4 132.0(9) . .
O3 C22 C19 115.2(9) . .
O4 C22 C19 112.6(8) . .
C28 C23 C24 117.6(8) . .
C28 C23 C12 123.9(8) . .
C24 C23 C12 118.5(7) . .
O9 C24 C25 120.6(8) . .
O9 C24 C23 118.5(7) . .
C25 C24 C23 120.7(8) . .
C24 C25 C26 116.7(8) . .
C24 C25 C31 124.6(8) . .
C26 C25 C31 118.6(7) . .
C27 C26 C25 124.4(8) . .
C27 C26 H26 117.8 . .
C25 C26 H26 117.8 . .
C26 C27 C28 115.7(8) . .
C26 C27 C38 119.2(8) . .
C28 C27 C38 124.9(8) . .
C23 C28 C27 124.6(9) . .
C23 C28 O10 115.2(7) . .
C27 C28 O10 120.1(8) . .
O10 C29 H29A 109.5 . .
O10 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O10 C29 H29C 109.4 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O9 C30 H30A 109.5 . .
O9 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O9 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C36 120.7(9) . .
C32 C31 C25 121.2(8) . .
C36 C31 C25 118.1(9) . .
C31 C32 C33 120.3(8) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 118.8(9) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C35 C34 C33 119.1(9) . .
C35 C34 C37 117.9(9) . .
C33 C34 C37 122.6(9) . .
C34 C35 C36 122.9(9) . .
C34 C35 H35 118.6 . .
C36 C35 H35 118.6 . .
C35 C36 C31 118.1(10) . .
C35 C36 H36 121.0 . .
C31 C36 H36 121.0 . .
O5 C37 O6 118.4(9) . .
O5 C37 C34 123.9(11) . .
O6 C37 C34 117.6(8) . .
C39 C38 C43 118.7(9) . .
C39 C38 C27 120.7(9) . .
C43 C38 C27 120.5(8) . .
C40 C39 C38 119.6(11) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C41 C40 C39 124.0(10) . .
C41 C40 H40 118.0 . .
C39 C40 H40 118.0 . .
C40 C41 C42 117.7(9) . .
C40 C41 C44 124.2(9) . .
C42 C41 C44 118.1(10) . .
C43 C42 C41 120.8(12) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C38 119.0(10) . .
C42 C43 H43 120.5 . .
C38 C43 H43 120.5 . .
O8 C44 O7 123.9(9) . .
O8 C44 C41 121.1(10) . .
O7 C44 C41 114.9(10) . .
C48 O14 Cu3 161.0(17) . .
C48 N1 C47 113(3) . .
C48 N1 C49 106(2) . .
C47 N1 C49 140(3) . .
N1 C47 H47A 109.6 . .
N1 C47 H47B 109.6 . .
H47A C47 H47B 109.4 . .
N1 C47 H47C 109.4 . .
H47A C47 H47C 109.4 . .
H47B C47 H47C 109.4 . .
O14 C48 N1 114(3) . .
O14 C48 H48 123.0 . .
N1 C48 H48 122.9 . .
N1 C49 H49A 110.1 . .
N1 C49 H49B 110.2 . .
H49A C49 H49B 108.8 . .
N1 C49 H49C 110.1 . .
H49A C49 H49C 108.8 . .
H49B C49 H49C 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 2.241(5) 2_767
Cu1 O3 2.241(5) 1_655
Cu1 O1 2.301(10) .
Cu1 O1 2.301(10) 2_867
Cu1 O5 2.322(5) 2_756
Cu1 O5 2.322(5) 1_666
Cu2 O2 2.204(6) 1_454
Cu2 O4 2.224(6) 1_554
Cu2 O7 2.272(7) .
Cu2 O5 2.373(6) 1_565
Cu2 O6 2.385(6) 1_565
Cu2 O8 2.408(7) .
Cu3 O15 2.171(17) .
Cu3 O15 2.171(17) 2_666
Cu3 O14 2.23(2) 2_666
Cu3 O14 2.23(2) .
Cu3 O13 2.258(17) .
Cu3 O13 2.258(17) 2_666
O1 C1 1.193(13) .
O2 C1 1.244(14) .
O2 Cd2 2.204(6) 1_656
O2 Cu2 2.204(6) 1_656
O3 C22 1.165(10) .
O3 Cu1 2.241(5) 1_455
O4 C22 1.234(11) .
O4 Cd2 2.224(6) 1_556
O4 Cu2 2.224(6) 1_556
O5 C37 1.240(10) .
O5 Cu1 2.322(5) 1_444
O5 Cd2 2.373(6) 1_545
O5 Cu2 2.373(6) 1_545
O6 C37 1.348(12) .
O6 Cd2 2.385(6) 1_545
O6 Cu2 2.385(6) 1_545
O7 C44 1.298(12) .
O8 C44 1.210(12) .
O9 C24 1.377(11) .
O9 C30 1.501(13) .
O10 C29 1.417(12) .
O10 C28 1.423(10) .
O11 C11 1.369(11) .
O11 C15 1.416(13) .
O12 C13 1.348(10) .
O12 C14 1.386(15) .
C1 C2 1.462(13) .
C2 C7 1.322(17) .
C2 C3 1.376(16) .
C3 C4 1.342(18) .
C3 H3 0.9300 .
C4 C5 1.297(16) .
C4 H4 0.9300 .
C5 C6 1.41(2) .
C5 C8 1.489(13) .
C6 C7 1.386(19) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.356(13) .
C8 C13 1.416(11) .
C9 C10 1.399(12) .
C9 H9 0.9300 .
C10 C11 1.414(11) .
C10 C16 1.452(12) .
C11 C12 1.448(12) .
C12 C13 1.382(11) .
C12 C23 1.483(11) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.414(13) .
C16 C21 1.423(13) .
C17 C18 1.405(12) .
C17 H17 0.9300 .
C18 C19 1.331(12) .
C18 H18 0.9300 .
C19 C20 1.387(12) .
C19 C22 1.578(12) .
C20 C21 1.374(12) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C23 C28 1.356(12) .
C23 C24 1.423(12) .
C24 C25 1.377(11) .
C25 C26 1.420(13) .
C25 C31 1.506(13) .
C26 C27 1.349(13) .
C26 H26 0.9300 .
C27 C28 1.385(11) .
C27 C38 1.514(12) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.324(13) .
C31 C36 1.410(12) .
C32 C33 1.436(12) .
C32 H32 0.9300 .
C33 C34 1.407(12) .
C33 H33 0.9300 .
C34 C35 1.324(12) .
C34 C37 1.445(13) .
C35 C36 1.400(13) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C38 C39 1.374(12) .
C38 C43 1.398(14) .
C39 C40 1.334(13) .
C39 H39 0.9300 .
C40 C41 1.333(14) .
C40 H40 0.9300 .
C41 C42 1.385(13) .
C41 C44 1.554(13) .
C42 C43 1.371(14) .
C42 H42 0.9300 .
C43 H43 0.9300 .
O14 C48 1.39(3) .
N1 C48 1.39(3) .
N1 C47 1.42(3) .
N1 C49 1.56(3) .
C47 H47A 0.9604 .
C47 H47B 0.9604 .
C47 H47C 0.9604 .
C48 H48 0.9300 .
C49 H49A 0.9666 .
C49 H49B 0.9667 .
C49 H49C 0.9666 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Cu1 O1 C1 O2 79(3) .
Cu1 O1 C1 C2 -107(2) .
Cd2 O2 C1 O1 -9.6(13) 1_656
Cu2 O2 C1 O1 -9.6(13) 1_656
Cd2 O2 C1 C2 175.9(7) 1_656
Cu2 O2 C1 C2 175.9(7) 1_656
O1 C1 C2 C7 -165.2(15) .
O2 C1 C2 C7 9(2) .
O1 C1 C2 C3 6.3(19) .
O2 C1 C2 C3 -179.4(15) .
C7 C2 C3 C4 -8(3) .
C1 C2 C3 C4 -179.5(15) .
C2 C3 C4 C5 3(3) .
C3 C4 C5 C6 4(3) .
C3 C4 C5 C8 172.4(16) .
C4 C5 C6 C7 -7(3) .
C8 C5 C6 C7 -175.5(18) .
C3 C2 C7 C6 5(3) .
C1 C2 C7 C6 177(2) .
C5 C6 C7 C2 2(4) .
C4 C5 C8 C9 -101.1(16) .
C6 C5 C8 C9 66.6(18) .
C4 C5 C8 C13 77.4(16) .
C6 C5 C8 C13 -114.9(17) .
C13 C8 C9 C10 1.8(16) .
C5 C8 C9 C10 -179.7(9) .
C8 C9 C10 C11 1.9(16) .
C8 C9 C10 C16 -173.8(10) .
C15 O11 C11 C10 -81.2(12) .
C15 O11 C11 C12 103.9(11) .
C9 C10 C11 O11 179.9(9) .
C16 C10 C11 O11 -4.4(16) .
C9 C10 C11 C12 -5.2(15) .
C16 C10 C11 C12 170.4(10) .
O11 C11 C12 C13 179.9(9) .
C10 C11 C12 C13 4.9(15) .
O11 C11 C12 C23 -4.0(13) .
C10 C11 C12 C23 -178.9(9) .
C14 O12 C13 C12 82.1(13) .
C14 O12 C13 C8 -101.6(12) .
C11 C12 C13 O12 175.1(9) .
C23 C12 C13 O12 -0.7(14) .
C11 C12 C13 C8 -1.2(14) .
C23 C12 C13 C8 -177.0(9) .
C9 C8 C13 O12 -178.4(9) .
C5 C8 C13 O12 3.2(14) .
C9 C8 C13 C12 -2.1(14) .
C5 C8 C13 C12 179.4(9) .
C9 C10 C16 C17 125.4(11) .
C11 C10 C16 C17 -50.0(16) .
C9 C10 C16 C21 -46.7(15) .
C11 C10 C16 C21 137.8(11) .
C21 C16 C17 C18 4.1(16) .
C10 C16 C17 C18 -168.3(10) .
C16 C17 C18 C19 -3.2(17) .
C17 C18 C19 C20 -0.6(16) .
C17 C18 C19 C22 176.4(10) .
C18 C19 C20 C21 3.3(15) .
C22 C19 C20 C21 -173.7(9) .
C19 C20 C21 C16 -2.1(16) .
C17 C16 C21 C20 -1.5(16) .
C10 C16 C21 C20 171.0(10) .
Cu1 O3 C22 O4 -2(2) 1_455
Cu1 O3 C22 C19 -175.6(6) 1_455
Cd2 O4 C22 O3 0.0(17) 1_556
Cu2 O4 C22 O3 0.0(17) 1_556
Cd2 O4 C22 C19 174.2(5) 1_556
Cu2 O4 C22 C19 174.2(5) 1_556
C18 C19 C22 O3 -24.4(14) .
C20 C19 C22 O3 152.7(10) .
C18 C19 C22 O4 160.4(9) .
C20 C19 C22 O4 -22.5(13) .
C13 C12 C23 C28 -107.7(12) .
C11 C12 C23 C28 76.4(13) .
C13 C12 C23 C24 73.3(13) .
C11 C12 C23 C24 -102.7(11) .
C30 O9 C24 C25 72.8(13) .
C30 O9 C24 C23 -112.0(10) .
C28 C23 C24 O9 -179.0(9) .
C12 C23 C24 O9 0.1(14) .
C28 C23 C24 C25 -3.9(15) .
C12 C23 C24 C25 175.2(9) .
O9 C24 C25 C26 178.6(10) .
C23 C24 C25 C26 3.6(15) .
O9 C24 C25 C31 1.8(16) .
C23 C24 C25 C31 -173.2(10) .
C24 C25 C26 C27 0.9(16) .
C31 C25 C26 C27 177.9(10) .
C25 C26 C27 C28 -4.9(16) .
C25 C26 C27 C38 179.1(9) .
C24 C23 C28 C27 -0.4(16) .
C12 C23 C28 C27 -179.5(10) .
C24 C23 C28 O10 -177.6(8) .
C12 C23 C28 O10 3.4(15) .
C26 C27 C28 C23 4.6(16) .
C38 C27 C28 C23 -179.7(10) .
C26 C27 C28 O10 -178.3(9) .
C38 C27 C28 O10 -2.6(16) .
C29 O10 C28 C23 -116.5(10) .
C29 O10 C28 C27 66.2(13) .
C24 C25 C31 C32 47.0(15) .
C26 C25 C31 C32 -129.7(10) .
C24 C25 C31 C36 -135.0(10) .
C26 C25 C31 C36 48.3(13) .
C36 C31 C32 C33 -4.6(14) .
C25 C31 C32 C33 173.3(8) .
C31 C32 C33 C34 4.3(14) .
C32 C33 C34 C35 -1.6(13) .
C32 C33 C34 C37 -175.0(8) .
C33 C34 C35 C36 -0.5(14) .
C37 C34 C35 C36 173.2(9) .
C34 C35 C36 C31 0.3(15) .
C32 C31 C36 C35 2.4(14) .
C25 C31 C36 C35 -175.6(9) .
Cu1 O5 C37 O6 104.3(8) 1_444
Cd2 O5 C37 O6 -0.7(8) 1_545
Cu2 O5 C37 O6 -0.7(8) 1_545
Cu1 O5 C37 C34 -79.6(11) 1_444
Cd2 O5 C37 C34 175.4(8) 1_545
Cu2 O5 C37 C34 175.4(8) 1_545
Cd2 O6 C37 O5 0.7(8) 1_545
Cu2 O6 C37 O5 0.7(8) 1_545
Cd2 O6 C37 C34 -175.7(7) 1_545
Cu2 O6 C37 C34 -175.7(7) 1_545
C35 C34 C37 O5 8.3(14) .
C33 C34 C37 O5 -178.2(8) .
C35 C34 C37 O6 -175.5(8) .
C33 C34 C37 O6 -2.1(13) .
C26 C27 C38 C39 42.9(14) .
C28 C27 C38 C39 -132.7(11) .
C26 C27 C38 C43 -134.6(11) .
C28 C27 C38 C43 49.8(15) .
C43 C38 C39 C40 -5.5(14) .
C27 C38 C39 C40 176.9(8) .
C38 C39 C40 C41 2.8(15) .
C39 C40 C41 C42 0.8(15) .
C39 C40 C41 C44 -179.7(9) .
C40 C41 C42 C43 -1.4(16) .
C44 C41 C42 C43 179.1(10) .
C41 C42 C43 C38 -1.4(17) .
C39 C38 C43 C42 4.9(16) .
C27 C38 C43 C42 -177.6(10) .
Cu2 O8 C44 O7 0.3(10) .
Cu2 O8 C44 C41 -178.1(8) .
Cu2 O7 C44 O8 -0.3(10) .
Cu2 O7 C44 C41 178.1(7) .
C40 C41 C44 O8 -170.6(10) .
C42 C41 C44 O8 8.9(14) .
C40 C41 C44 O7 10.9(14) .
C42 C41 C44 O7 -169.6(9) .
Cu3 O14 C48 N1 60(7) .
C47 N1 C48 O14 -13(3) .
C49 N1 C48 O14 177.6(19) .
