#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107656.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_7107656
loop_
_publ_author_name
'Sean P. Bew'
'Andrew D. Burrows'
'Tina Duren'
'Mary F. Mahon'
'Peyman Z. Moghadam'
'Viorica M. Sebestyen'
'Sean Thurston'
_publ_section_title
;
 Calix[4]arene-based metal-organic frameworks: towards hierarchically
 porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              4824
_journal_paper_doi               10.1039/c2cc30988b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C45 H53 Cu N O9'
_chemical_formula_weight         815.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4670(2)
_cell_length_b                   26.3310(5)
_cell_length_c                   17.6480(5)
_cell_measurement_reflns_used    83799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     4290.08(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1632
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47644
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.114
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0921P)²+7.8357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                4673
_reflns_number_total             7394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30988b.txt
_cod_data_source_block           k09adb11
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C45 H53 Cu1 N1 O9'
_cod_database_code               7107656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.07955(6) -0.498002(19) 0.44787(3) 0.0251(2) Uani 1 1 d . . .
O1 O 0.9087(4) -0.47188(12) 0.37349(19) 0.0332(8) Uani 1 1 d . . .
O2 O 0.7724(4) -0.47657(12) 0.46258(19) 0.0339(8) Uani 1 1 d . . .
O3 O 1.2195(4) -0.51239(13) 0.3673(2) 0.0373(9) Uani 1 1 d . . .
O4 O 0.2974(4) -0.40069(14) 0.1754(2) 0.0443(10) Uani 1 1 d D . .
O5 O 0.0280(4) -0.33891(12) 0.26254(19) 0.0313(8) Uani 1 1 d . . .
O6 O 0.1097(4) -0.30001(11) 0.0920(2) 0.0351(9) Uani 1 1 d . . .
O7 O 0.3218(4) -0.37189(12) 0.00116(19) 0.0354(9) Uani 1 1 d . . .
O8 O 0.1348(4) -0.07173(11) -0.01724(19) 0.0297(8) Uani 1 1 d . . .
O9 O 0.0002(4) -0.06643(12) 0.0726(2) 0.0352(8) Uani 1 1 d . . .
N1 N 1.4041(6) -0.5626(2) 0.3482(3) 0.0551(14) Uani 1 1 d . . .
C1 C 0.7905(6) -0.46711(16) 0.3948(3) 0.0285(11) Uani 1 1 d . . .
C2 C 0.6613(6) -0.44882(16) 0.3358(3) 0.0288(11) Uani 1 1 d . . .
C3 C 0.6645(6) -0.44392(17) 0.2577(3) 0.0333(12) Uani 1 1 d . A .
H3 H 0.7507 -0.4521 0.2412 0.040 Uiso 1 1 calc R . .
C4 C 0.5436(6) -0.42731(18) 0.2034(3) 0.0339(12) Uani 1 1 d . . .
C5 C 0.4170(6) -0.41668(18) 0.2288(3) 0.0345(12) Uani 1 1 d . A .
C6 C 0.2049(15) -0.4398(5) 0.1288(7) 0.066(4) Uani 0.50 1 d PDU A 1
H6A H 0.2642 -0.4696 0.1212 0.079 Uiso 0.50 1 calc PR A 1
H6B H 0.1587 -0.4260 0.0771 0.079 Uiso 0.50 1 calc PR A 1
C7 C 0.0895(18) -0.4556(7) 0.1721(9) 0.096(6) Uani 0.50 1 d PDU A 1
H7A H 0.1311 -0.4773 0.2173 0.116 Uiso 0.50 1 calc PR A 1
H7B H 0.0435 -0.4255 0.1902 0.116 Uiso 0.50 1 calc PR A 1
C8 C -0.019(3) -0.4850(9) 0.1115(13) 0.125(8) Uani 0.50 1 d PDU A 1
H8A H -0.0997 -0.4959 0.1338 0.188 Uiso 0.50 1 calc PR A 1
H8B H 0.0290 -0.5148 0.0952 0.188 Uiso 0.50 1 calc PR A 1
H8C H -0.0549 -0.4632 0.0664 0.188 Uiso 0.50 1 calc PR A 1
C9 C 0.4142(6) -0.41681(18) 0.3080(3) 0.0316(12) Uani 1 1 d . . .
C10 C 0.5372(6) -0.43404(17) 0.3602(3) 0.0316(12) Uani 1 1 d . A .
H10 H 0.5366 -0.4357 0.4139 0.038 Uiso 1 1 calc R . .
C11 C 0.2895(6) -0.39296(18) 0.3359(3) 0.0361(13) Uani 1 1 d . A .
H11A H 0.3024 -0.3985 0.3925 0.043 Uiso 1 1 calc R . .
H11B H 0.1974 -0.4091 0.3094 0.043 Uiso 1 1 calc R . .
C12 C 0.2832(6) -0.33620(18) 0.3188(3) 0.0303(11) Uani 1 1 d . . .
C13 C 0.4111(6) -0.3079(2) 0.3357(3) 0.0399(13) Uani 1 1 d . A .
H13 H 0.4984 -0.3237 0.3621 0.048 Uiso 1 1 calc R . .
C14 C 0.4129(6) -0.2572(2) 0.3145(3) 0.0396(13) Uani 1 1 d . . .
H14 H 0.5001 -0.2382 0.3275 0.048 Uiso 1 1 calc R A .
C15 C 0.2869(6) -0.23476(19) 0.2744(3) 0.0335(12) Uani 1 1 d . A .
H15 H 0.2885 -0.2003 0.2585 0.040 Uiso 1 1 calc R . .
C16 C 0.1572(6) -0.26174(17) 0.2568(3) 0.0295(11) Uani 1 1 d . . .
C17 C 0.1566(5) -0.31184(18) 0.2816(3) 0.0284(11) Uani 1 1 d . A .
C18 C -0.0426(6) -0.34618(18) 0.3272(3) 0.0353(12) Uani 1 1 d . . .
H18A H 0.0299 -0.3587 0.3727 0.042 Uiso 1 1 calc R . .
H18B H -0.1182 -0.3726 0.3130 0.042 Uiso 1 1 calc R . .
C19 C -0.1108(6) -0.2987(2) 0.3499(3) 0.0372(13) Uani 1 1 d . . .
H19A H -0.1803 -0.2850 0.3041 0.045 Uiso 1 1 calc R . .
H19B H -0.0350 -0.2727 0.3675 0.045 Uiso 1 1 calc R . .
C20 C -0.1900(7) -0.3093(2) 0.4150(3) 0.0491(15) Uani 1 1 d . . .
H20A H -0.2554 -0.3382 0.4005 0.074 Uiso 1 1 calc R . .
H20B H -0.2460 -0.2793 0.4231 0.074 Uiso 1 1 calc R . .
H20C H -0.1191 -0.3171 0.4631 0.074 Uiso 1 1 calc R . .
C21 C 0.0238(6) -0.23767(18) 0.2063(3) 0.0333(12) Uani 1 1 d . A .
H21A H -0.0538 -0.2634 0.1924 0.040 Uiso 1 1 calc R . .
H21B H -0.0118 -0.2102 0.2355 0.040 Uiso 1 1 calc R . .
C22 C 0.0583(6) -0.21631(18) 0.1334(3) 0.0302(11) Uani 1 1 d . . .
C23 C 0.0547(6) -0.16466(17) 0.1188(3) 0.0295(11) Uani 1 1 d . A .
H23 H 0.0140 -0.1425 0.1506 0.035 Uiso 1 1 calc R . .
C24 C 0.1102(6) -0.14443(17) 0.0576(3) 0.0293(11) Uani 1 1 d . . .
C25 C 0.0810(5) -0.08991(17) 0.0363(3) 0.0269(11) Uani 1 1 d . A .
C26 C 0.1802(5) -0.17649(17) 0.0152(3) 0.0279(11) Uani 1 1 d . A .
H26 H 0.2262 -0.1624 -0.0227 0.033 Uiso 1 1 calc R . .
C27 C 0.1841(6) -0.22870(17) 0.0271(3) 0.0295(11) Uani 1 1 d . . .
C28 C 0.1146(5) -0.24802(17) 0.0832(3) 0.0299(11) Uani 1 1 d . A .
C29 C -0.0353(7) -0.3212(2) 0.0674(3) 0.0448(14) Uani 1 1 d . . .
H29A H -0.1070 -0.2957 0.0761 0.054 Uiso 1 1 calc R . .
H29B H -0.0441 -0.3513 0.0996 0.054 Uiso 1 1 calc R . .
C30 C -0.0692(8) -0.3362(3) -0.0164(4) 0.0599(18) Uani 1 1 d . . .
H30A H 0.0033 -0.3612 -0.0255 0.072 Uiso 1 1 calc R . .
H30B H -0.0632 -0.3059 -0.0489 0.072 Uiso 1 1 calc R . .
C31 C -0.2194(9) -0.3591(4) -0.0398(5) 0.087(3) Uani 1 1 d . . .
H31A H -0.2237 -0.3901 -0.0096 0.131 Uiso 1 1 calc R . .
H31B H -0.2405 -0.3674 -0.0953 0.131 Uiso 1 1 calc R . .
H31C H -0.2910 -0.3347 -0.0296 0.131 Uiso 1 1 calc R . .
C32 C 0.2638(6) -0.26434(18) -0.0161(3) 0.0333(12) Uani 1 1 d . A .
H32A H 0.2934 -0.2457 -0.0587 0.040 Uiso 1 1 calc R . .
H32B H 0.1982 -0.2922 -0.0393 0.040 Uiso 1 1 calc R . .
C33 C 0.3972(6) -0.28656(18) 0.0381(3) 0.0309(12) Uani 1 1 d . . .
C34 C 0.4975(6) -0.25448(19) 0.0834(3) 0.0379(13) Uani 1 1 d . A .
H34 H 0.4863 -0.2188 0.0771 0.046 Uiso 1 1 calc R . .
C35 C 0.6138(7) -0.2737(2) 0.1378(3) 0.0426(14) Uani 1 1 d . . .
H35 H 0.6821 -0.2511 0.1680 0.051 Uiso 1 1 calc R A .
C36 C 0.6307(6) -0.3254(2) 0.1481(3) 0.0393(13) Uani 1 1 d . A .
H36 H 0.7095 -0.3382 0.1863 0.047 Uiso 1 1 calc R . .
C37 C 0.5335(6) -0.35898(19) 0.1032(3) 0.0326(12) Uani 1 1 d . . .
C38 C 0.4187(6) -0.33862(17) 0.0473(3) 0.0290(11) Uani 1 1 d . A .
C39 C 0.3558(8) -0.3808(2) -0.0729(3) 0.0490(16) Uani 1 1 d . . .
H39A H 0.4449 -0.4015 -0.0662 0.059 Uiso 1 1 calc R . .
H39B H 0.3732 -0.3480 -0.0968 0.059 Uiso 1 1 calc R . .
C40 C 0.2344(11) -0.4075(3) -0.1237(4) 0.089(3) Uani 1 1 d . . .
H40A H 0.1482 -0.3852 -0.1333 0.107 Uiso 1 1 calc R . .
H40B H 0.2111 -0.4382 -0.0964 0.107 Uiso 1 1 calc R . .
C41 C 0.2648(12) -0.4233(3) -0.2010(4) 0.095(3) Uani 1 1 d . . .
H41A H 0.2729 -0.3929 -0.2319 0.143 Uiso 1 1 calc R . .
H41B H 0.1855 -0.4446 -0.2289 0.143 Uiso 1 1 calc R . .
H41C H 0.3558 -0.4424 -0.1922 0.143 Uiso 1 1 calc R . .
C42 C 0.5506(6) -0.41575(19) 0.1198(3) 0.0378(13) Uani 1 1 d . A .
H42A H 0.4727 -0.4345 0.0840 0.045 Uiso 1 1 calc R . .
H42B H 0.6447 -0.4274 0.1105 0.045 Uiso 1 1 calc R . .
C43 C 1.3340(7) -0.5345(2) 0.3904(3) 0.0432(14) Uani 1 1 d . . .
H43 H 1.3775 -0.5313 0.4441 0.052 Uiso 1 1 calc R . .
C44 C 1.3526(12) -0.5626(5) 0.2642(5) 0.127(5) Uani 1 1 d . . .
H44A H 1.2580 -0.5457 0.2505 0.190 Uiso 1 1 calc R . .
H44B H 1.3433 -0.5976 0.2451 0.190 Uiso 1 1 calc R . .
H44C H 1.4218 -0.5443 0.2403 0.190 Uiso 1 1 calc R . .
C45 C 1.5455(8) -0.5841(3) 0.3804(5) 0.071(2) Uani 1 1 d . . .
H45A H 1.5753 -0.5751 0.4355 0.106 Uiso 1 1 calc R . .
H45B H 1.6159 -0.5705 0.3525 0.106 Uiso 1 1 calc R . .
H45C H 1.5410 -0.6211 0.3751 0.106 Uiso 1 1 calc R . .
C6A C 0.1659(10) -0.4326(5) 0.1667(9) 0.060(4) Uani 0.50 1 d PDU A 2
H6A1 H 0.0773 -0.4114 0.1543 0.072 Uiso 0.50 1 calc PR A 2
H6A2 H 0.1667 -0.4519 0.2150 0.072 Uiso 0.50 1 calc PR A 2
C7A C 0.172(4) -0.4685(10) 0.1000(14) 0.170(12) Uani 0.50 1 d PDU A 2
H7A1 H 0.1539 -0.4496 0.0502 0.204 Uiso 0.50 1 calc PR A 2
H7A2 H 0.2685 -0.4847 0.1082 0.204 Uiso 0.50 1 calc PR A 2
C8A C 0.055(4) -0.5083(16) 0.098(3) 0.25(2) Uani 0.50 1 d PDU A 2
H8A1 H 0.0752 -0.5379 0.0688 0.374 Uiso 0.50 1 calc PR A 2
H8A2 H -0.0393 -0.4940 0.0739 0.374 Uiso 0.50 1 calc PR A 2
H8A3 H 0.0548 -0.5186 0.1518 0.374 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O9 Cu1 O1 88.42(15) 2_645 .
O9 Cu1 O8 168.84(14) 2_645 4_656
O1 Cu1 O8 90.28(14) . 4_656
O9 Cu1 O2 90.67(15) 2_645 3_746
O1 Cu1 O2 168.98(15) . 3_746
O8 Cu1 O2 88.49(14) 4_656 3_746
O9 Cu1 O3 89.13(14) 2_645 .
O1 Cu1 O3 98.84(14) . .
O8 Cu1 O3 102.02(14) 4_656 .
O2 Cu1 O3 92.12(14) 3_746 .
O9 Cu1 Cu1 80.48(10) 2_645 3_746
O1 Cu1 Cu1 88.13(11) . 3_746
O8 Cu1 Cu1 88.40(10) 4_656 3_746
O2 Cu1 Cu1 80.90(10) 3_746 3_746
O3 Cu1 Cu1 167.36(10) . 3_746
C1 O1 Cu1 119.2(3) . .
C1 O2 Cu1 126.7(3) . 3_746
C43 O3 Cu1 119.3(3) . .
C5 O4 C6 117.8(7) . .
C5 O4 C6A 116.4(7) . .
C6 O4 C6A 33.5(6) . .
C17 O5 C18 114.1(4) . .
C28 O6 C29 113.5(4) . .
C38 O7 C39 112.6(4) . .
C25 O8 Cu1 117.7(3) . 4_455
C25 O9 Cu1 127.6(3) . 2_655
C43 N1 C45 122.1(6) . .
C43 N1 C44 118.3(6) . .
C45 N1 C44 118.2(6) . .
O1 C1 O2 125.0(5) . .
O1 C1 C2 117.8(4) . .
O2 C1 C2 117.2(5) . .
C3 C2 C10 119.0(5) . .
C3 C2 C1 121.6(5) . .
C10 C2 C1 119.3(4) . .
C4 C3 C2 121.1(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 118.4(5) . .
C3 C4 C42 121.6(5) . .
C5 C4 C42 119.7(5) . .
O4 C5 C4 118.5(5) . .
O4 C5 C9 119.4(5) . .
C4 C5 C9 121.7(5) . .
O4 C6 C7 108.2(10) . .
O4 C6 H6A 110.1 . .
C7 C6 H6A 110.1 . .
O4 C6 H6B 110.1 . .
C7 C6 H6B 110.1 . .
H6A C6 H6B 108.4 . .
C8 C7 C6 103.5(14) . .
C8 C7 H7A 111.1 . .
C6 C7 H7A 111.1 . .
C8 C7 H7B 111.1 . .
C6 C7 H7B 111.1 . .
H7A C7 H7B 109.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C5 117.6(5) . .
C10 C9 C11 121.2(5) . .
C5 C9 C11 120.8(4) . .
C9 C10 C2 121.7(5) . .
C9 C10 H10 119.2 . .
C2 C10 H10 119.2 . .
C9 C11 C12 110.0(4) . .
C9 C11 H11A 109.7 . .
C12 C11 H11A 109.7 . .
C9 C11 H11B 109.7 . .
C12 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C17 C12 C13 118.1(5) . .
C17 C12 C11 122.6(5) . .
C13 C12 C11 119.1(5) . .
C14 C13 C12 121.1(5) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C15 C14 C13 119.3(5) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 121.0(5) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 118.6(5) . .
C17 C16 C21 121.4(4) . .
C15 C16 C21 119.8(4) . .
O5 C17 C12 119.8(4) . .
O5 C17 C16 118.4(4) . .
C12 C17 C16 121.6(5) . .
O5 C18 C19 113.5(4) . .
O5 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
O5 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C18 C19 C20 111.0(4) . .
C18 C19 H19A 109.4 . .
C20 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C16 110.4(4) . .
C22 C21 H21A 109.6 . .
C16 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
C16 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C23 C22 C28 117.6(4) . .
C23 C22 C21 121.8(4) . .
C28 C22 C21 120.1(4) . .
C22 C23 C24 121.2(4) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C26 C24 C23 119.2(4) . .
C26 C24 C25 122.1(4) . .
C23 C24 C25 118.5(4) . .
O9 C25 O8 125.7(4) . .
O9 C25 C24 116.2(4) . .
O8 C25 C24 118.0(4) . .
C27 C26 C24 121.3(5) . .
C27 C26 H26 119.4 . .
C24 C26 H26 119.4 . .
C26 C27 C28 117.7(4) . .
C26 C27 C32 122.5(4) . .
C28 C27 C32 119.7(4) . .
O6 C28 C27 118.3(4) . .
O6 C28 C22 119.4(4) . .
C27 C28 C22 122.2(4) . .
O6 C29 C30 112.2(5) . .
O6 C29 H29A 109.2 . .
C30 C29 H29A 109.2 . .
O6 C29 H29B 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C29 C30 C31 111.0(6) . .
C29 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C27 C32 C33 111.0(4) . .
C27 C32 H32A 109.4 . .
C33 C32 H32A 109.4 . .
C27 C32 H32B 109.4 . .
C33 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C38 118.1(5) . .
C34 C33 C32 119.7(4) . .
C38 C33 C32 122.1(5) . .
C35 C34 C33 121.0(5) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 120.2(5) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C37 120.6(5) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C36 C37 C38 118.0(5) . .
C36 C37 C42 119.0(5) . .
C38 C37 C42 122.9(5) . .
C33 C38 O7 119.5(4) . .
C33 C38 C37 122.0(5) . .
O7 C38 C37 118.5(4) . .
O7 C39 C40 109.3(6) . .
O7 C39 H39A 109.8 . .
C40 C39 H39A 109.8 . .
O7 C39 H39B 109.8 . .
C40 C39 H39B 109.8 . .
H39A C39 H39B 108.3 . .
C39 C40 C41 113.7(8) . .
C39 C40 H40A 108.8 . .
C41 C40 H40A 108.8 . .
C39 C40 H40B 108.8 . .
C41 C40 H40B 108.8 . .
H40A C40 H40B 107.7 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C4 C42 C37 110.9(4) . .
C4 C42 H42A 109.5 . .
C37 C42 H42A 109.5 . .
C4 C42 H42B 109.5 . .
C37 C42 H42B 109.5 . .
H42A C42 H42B 108.0 . .
O3 C43 N1 126.7(5) . .
O3 C43 H43 116.7 . .
N1 C43 H43 116.7 . .
N1 C44 H44A 109.5 . .
N1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N1 C45 H45A 109.5 . .
N1 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N1 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O4 C6A C7A 104.9(15) . .
O4 C6A H6A1 110.8 . .
C7A C6A H6A1 110.8 . .
O4 C6A H6A2 110.8 . .
C7A C6A H6A2 110.8 . .
H6A1 C6A H6A2 108.8 . .
C8A C7A C6A 107(2) . .
C8A C7A H7A1 110.4 . .
C6A C7A H7A1 110.4 . .
C8A C7A H7A2 110.4 . .
C6A C7A H7A2 110.4 . .
H7A1 C7A H7A2 108.6 . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O9 1.956(3) 2_645
Cu1 O1 1.968(3) .
Cu1 O8 1.970(3) 4_656
Cu1 O2 1.982(3) 3_746
Cu1 O3 2.181(4) .
Cu1 Cu1 2.6254(11) 3_746
O1 C1 1.264(6) .
O2 C1 1.270(6) .
O2 Cu1 1.982(3) 3_746
O3 C43 1.219(7) .
O4 C5 1.370(6) .
O4 C6 1.479(5) .
O4 C6A 1.481(5) .
O5 C17 1.387(6) .
O5 C18 1.457(6) .
O6 C28 1.380(5) .
O6 C29 1.456(7) .
O7 C38 1.393(6) .
O7 C39 1.433(7) .
O8 C25 1.262(6) .
O8 Cu1 1.970(3) 4_455
O9 C25 1.263(6) .
O9 Cu1 1.956(3) 2_655
N1 C43 1.326(8) .
N1 C45 1.449(8) .
N1 C44 1.455(10) .
C1 C2 1.499(7) .
C2 C3 1.392(7) .
C2 C10 1.393(7) .
C3 C4 1.391(7) .
C3 H3 0.9500 .
C4 C5 1.398(8) .
C4 C42 1.522(7) .
C5 C9 1.403(7) .
C6 C7 1.523(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.517(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.392(7) .
C9 C11 1.512(7) .
C10 H10 0.9500 .
C11 C12 1.523(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.390(7) .
C12 C13 1.396(8) .
C13 C14 1.389(8) .
C13 H13 0.9500 .
C14 C15 1.378(8) .
C14 H14 0.9500 .
C15 C16 1.392(7) .
C15 H15 0.9500 .
C16 C17 1.390(7) .
C16 C21 1.515(7) .
C18 C19 1.502(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.529(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.504(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.383(6) .
C22 C28 1.406(7) .
C23 C24 1.406(7) .
C23 H23 0.9500 .
C24 C26 1.390(7) .
C24 C25 1.495(6) .
C26 C27 1.390(6) .
C26 H26 0.9500 .
C27 C28 1.400(7) .
C27 C32 1.512(7) .
C29 C30 1.495(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.516(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.522(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.385(7) .
C33 C38 1.390(7) .
C34 C35 1.386(8) .
C34 H34 0.9500 .
C35 C36 1.380(8) .
C35 H35 0.9500 .
C36 C37 1.391(7) .
C36 H36 0.9500 .
C37 C38 1.403(7) .
C37 C42 1.525(7) .
C39 C40 1.471(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.513(10) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C6A C7A 1.520(5) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A C8A 1.518(5) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
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
O9 Cu1 O1 C1 78.7(3) 2_645
O8 Cu1 O1 C1 -90.2(3) 4_656
O2 Cu1 O1 C1 -6.7(9) 3_746
O3 Cu1 O1 C1 167.6(3) .
Cu1 Cu1 O1 C1 -1.8(3) 3_746
O9 Cu1 O3 C43 -83.9(4) 2_645
O1 Cu1 O3 C43 -172.2(4) .
O8 Cu1 O3 C43 95.7(4) 4_656
O2 Cu1 O3 C43 6.8(4) 3_746
Cu1 Cu1 O3 C43 -49.3(7) 3_746
Cu1 O1 C1 O2 2.2(6) .
Cu1 O1 C1 C2 -177.9(3) .
Cu1 O2 C1 O1 -1.0(7) 3_746
Cu1 O2 C1 C2 179.1(3) 3_746
O1 C1 C2 C3 8.8(6) .
O2 C1 C2 C3 -171.3(4) .
O1 C1 C2 C10 -168.0(4) .
O2 C1 C2 C10 11.9(6) .
C10 C2 C3 C4 -3.7(7) .
C1 C2 C3 C4 179.5(4) .
C2 C3 C4 C5 -1.4(7) .
C2 C3 C4 C42 172.6(4) .
C6 O4 C5 C4 82.8(8) .
C6A O4 C5 C4 120.6(7) .
C6 O4 C5 C9 -103.8(8) .
C6A O4 C5 C9 -66.0(8) .
C3 C4 C5 O4 -179.5(4) .
C42 C4 C5 O4 6.4(7) .
C3 C4 C5 C9 7.3(7) .
C42 C4 C5 C9 -166.9(4) .
C5 O4 C6 C7 90.1(13) .
C6A O4 C6 C7 -6.6(14) .
O4 C6 C7 C8 166.5(15) .
O4 C5 C9 C10 179.1(4) .
C4 C5 C9 C10 -7.8(7) .
O4 C5 C9 C11 -8.4(7) .
C4 C5 C9 C11 164.7(5) .
C5 C9 C10 C2 2.4(7) .
C11 C9 C10 C2 -170.0(5) .
C3 C2 C10 C9 3.1(7) .
C1 C2 C10 C9 -179.9(4) .
C10 C9 C11 C12 109.2(5) .
C5 C9 C11 C12 -63.0(6) .
C9 C11 C12 C17 129.8(5) .
C9 C11 C12 C13 -45.2(6) .
C17 C12 C13 C14 -1.4(8) .
C11 C12 C13 C14 173.9(5) .
C12 C13 C14 C15 -1.6(8) .
C13 C14 C15 C16 1.8(8) .
C14 C15 C16 C17 1.0(7) .
C14 C15 C16 C21 -174.3(5) .
C18 O5 C17 C12 80.1(5) .
C18 O5 C17 C16 -105.3(5) .
C13 C12 C17 O5 178.8(4) .
C11 C12 C17 O5 3.7(7) .
C13 C12 C17 C16 4.3(7) .
C11 C12 C17 C16 -170.8(4) .
C15 C16 C17 O5 -178.7(4) .
C21 C16 C17 O5 -3.5(7) .
C15 C16 C17 C12 -4.1(7) .
C21 C16 C17 C12 171.1(4) .
C17 O5 C18 C19 72.8(5) .
O5 C18 C19 C20 176.9(4) .
C17 C16 C21 C22 -125.0(5) .
C15 C16 C21 C22 50.1(6) .
C16 C21 C22 C23 -113.7(5) .
C16 C21 C22 C28 57.5(6) .
C28 C22 C23 C24 -2.3(8) .
C21 C22 C23 C24 169.2(5) .
C22 C23 C24 C26 -5.2(8) .
C22 C23 C24 C25 169.8(5) .
Cu1 O9 C25 O8 5.7(7) 2_655
Cu1 O9 C25 C24 -172.2(3) 2_655
Cu1 O8 C25 O9 -3.9(6) 4_455
Cu1 O8 C25 C24 174.0(3) 4_455
C26 C24 C25 O9 170.9(5) .
C23 C24 C25 O9 -3.9(7) .
C26 C24 C25 O8 -7.2(7) .
C23 C24 C25 O8 178.0(4) .
C23 C24 C26 C27 6.2(7) .
C25 C24 C26 C27 -168.6(5) .
C24 C26 C27 C28 0.3(7) .
C24 C26 C27 C32 -177.8(5) .
C29 O6 C28 C27 -111.7(5) .
C29 O6 C28 C22 72.2(6) .
C26 C27 C28 O6 175.8(4) .
C32 C27 C28 O6 -6.0(7) .
C26 C27 C28 C22 -8.1(7) .
C32 C27 C28 C22 170.0(5) .
C23 C22 C28 O6 -174.9(4) .
C21 C22 C28 O6 13.5(7) .
C23 C22 C28 C27 9.1(8) .
C21 C22 C28 C27 -162.5(5) .
C28 O6 C29 C30 90.3(6) .
O6 C29 C30 C31 178.7(6) .
C26 C27 C32 C33 110.3(5) .
C28 C27 C32 C33 -67.7(6) .
C27 C32 C33 C34 -52.5(6) .
C27 C32 C33 C38 123.8(5) .
C38 C33 C34 C35 -1.7(8) .
C32 C33 C34 C35 174.8(5) .
C33 C34 C35 C36 -0.6(9) .
C34 C35 C36 C37 1.4(9) .
C35 C36 C37 C38 0.1(8) .
C35 C36 C37 C42 -176.3(5) .
C34 C33 C38 O7 -178.4(4) .
C32 C33 C38 O7 5.3(7) .
C34 C33 C38 C37 3.3(8) .
C32 C33 C38 C37 -173.0(5) .
C39 O7 C38 C33 84.5(6) .
C39 O7 C38 C37 -97.1(5) .
C36 C37 C38 C33 -2.6(8) .
C42 C37 C38 C33 173.7(5) .
C36 C37 C38 O7 179.1(5) .
C42 C37 C38 O7 -4.6(7) .
C38 O7 C39 C40 -168.7(5) .
O7 C39 C40 C41 -174.5(6) .
C3 C4 C42 C37 -111.4(5) .
C5 C4 C42 C37 62.6(6) .
C36 C37 C42 C4 58.0(7) .
C38 C37 C42 C4 -118.3(6) .
Cu1 O3 C43 N1 152.8(5) .
C45 N1 C43 O3 175.1(6) .
C44 N1 C43 O3 8.8(11) .
C5 O4 C6A C7A -94.0(16) .
C6 O4 C6A C7A 7.1(19) .
O4 C6A C7A C8A 170(3) .
