#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:08:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/96/1549672.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_1549672
loop_
_publ_author_name
'Craig, Gavin A.'
'Larpent, Patrick'
'Kusaka, Shinpei'
'Matsuda, Ryotaro'
'Kitagawa, Susumu'
'Furukawa, Shuhei'
_publ_section_title
;
 Switchable gate-opening effect in metal-organic polyhedra assemblies
 through solution processing.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              6463
_journal_page_last               6469
_journal_paper_doi               10.1039/c8sc02263a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C112 H84 Cu4 O24, 10(C4 H8 O)'
_chemical_formula_sum            'C152 H164 Cu4 O34'
_chemical_formula_weight         2788.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.5382(15)
_cell_length_b                   25.3600(16)
_cell_length_c                   19.6509(16)
_cell_measurement_reflns_used    22093
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.0150
_cell_measurement_theta_min      2.3180
_cell_volume                     8297.8(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      97
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -41.00   0.50   24.00    --    4.00  45.00  30.00   52
  2  ω    -26.00   0.00   0.50   24.00    --    4.00  45.00  90.00   52
  3  ω   -103.00 -37.00   0.50   24.00    --  -13.90  45.00 150.00  132
  4  ω    -52.00  34.00   0.50   24.00    --  -13.90  45.00  60.00  172
  5  ω    -19.00   7.00   0.50   24.00    --  -13.90  45.00 150.00   52
  6  ω   -103.00  75.00   0.50   24.00    --  -13.90  45.00   0.00  356
  7  ω    -73.00 -23.00   0.50   24.00    --  -13.90  45.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182749000
_diffrn_orient_matrix_UB_12      0.0224061000
_diffrn_orient_matrix_UB_13      -0.0075012000
_diffrn_orient_matrix_UB_21      -0.0200776000
_diffrn_orient_matrix_UB_22      -0.0055411000
_diffrn_orient_matrix_UB_23      -0.0394178000
_diffrn_orient_matrix_UB_31      -0.0328141000
_diffrn_orient_matrix_UB_32      0.0157804000
_diffrn_orient_matrix_UB_33      -0.0031090000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85503
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.019
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         17542
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+6.1153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13755
_reflns_number_total             17542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02263a2.cif
_cod_data_source_block           gac269_sq
_cod_depositor_comments
'Adding full bibliography for 1549671--1549673.cif.'
_cod_database_code               1549672
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C100 H48 O7 Cu4'
_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.
;
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C4A-C3A
 1.52 with sigma of 0.02
 C2A-C3A
 1.52 with sigma of 0.02
 O1A-C2A
 1.48 with sigma of 0.02
 C5A-O1A
 1.48 with sigma of 0.02
 C5T-C4T
 1.48 with sigma of 0.02
 C3C-C2C
 1.52 with sigma of 0.02
 C32E-C4E
 1.52 with sigma of 0.02
 C5E-C4E
 1.52 with sigma of 0.02
 C32E-C22E
 1.52 with sigma of 0.02
 O1E-C5E
 1.42 with sigma of 0.02
 O1E-C22E
 1.42 with sigma of 0.02
 C22E-C32E
 1.48 with sigma of 0.02
 C21E-O1E
 1.42 with sigma of 0.02
 C21E-C31E
 1.48 with sigma of 0.02
 C31E-C4E
 1.52 with sigma of 0.02
 C4E-C32E
 1.52 with sigma of 0.02
 C4E-C5E
 1.5 with sigma of 0.02
 C5E-O1E
 1.48 with sigma of 0.02
3. Rigid bond restraints
 O1E, C5E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22E, O1E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32E, C22E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5E, C4E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32E, C4E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, C2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1E \\sim C5E: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1E \\sim C22E: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C22E \\sim C32E: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C4E \\sim C5E: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C32E \\sim C4E: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C3B \\sim C2B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3B \\sim C4B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(H4EC)=Sof(H4ED)=Sof(C22E)=Sof(H22A)=Sof(H22B)=Sof(C32E)=Sof(H32A)=
 Sof(H32B)=1-FVAR(1)
 Sof(H4EA)=Sof(H4EB)=Sof(C21E)=Sof(H21A)=Sof(H21B)=Sof(C31E)=Sof(H31A)=
 Sof(H31B)=FVAR(1)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C25(H25A,H25B), C5B(H5BA,H5BB), C2T(H2TA,H2TB), C5T(H5TA,
 H5TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB), C4B(H4BA,H4BB), C5C(H5CA,H5CB),
 C3D(H3DA,H3DB), C2B(H2BA,H2BB), C4D(H4DA,H4DB), C4C(H4CA,H4CB), C3A(H3AA,H3AB),
  C4E(H4EC,H4ED), C4E(H4EA,H4EB), C3B(H3BA,H3BB), C2A(H2AA,H2AB), C2C(H2CA,
 H2CB), C4A(H4AA,H4AB), C2D(H2DA,H2DB), C5A(H5AA,H5AB), C22E(H22A,H22B),
 C3C(H3CA,H3CB), C5D(H5DA,H5DB), C32E(H32A,H32B), C5E(H5EA,H5EB), C21E(H21A,
 H21B), C31E(H31A,H31B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C40(H40), C47(H47), C36(H36), C23(H23), C49(H49), C2(H2), C38(H38),
 C12(H12), C21(H21), C10(H10), C11(H11), C30(H30), C45(H45), C28(H28), C46(H46),
  C37(H37), C32(H32), C4(H4), C6(H6), C20(H20), C19(H19)
6.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.491
_oxdiff_exptl_absorpt_empirical_full_min 0.630
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Cu1 Cu 0.86423(2) 0.36193(2) 0.56489(2) 0.01724(8) Uani 1 1 d . . . . .
Cu2 Cu 0.26322(2) 0.58421(2) 0.45082(2) 0.01774(8) Uani 1 1 d . . . . .
O7 O 0.91380(9) 0.43128(6) 0.57251(9) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.81549(9) 0.36619(7) 0.45364(9) 0.0234(3) Uani 1 1 d . . . . .
O8 O 0.79920(9) 0.47636(6) 0.54217(9) 0.0258(4) Uani 1 1 d . . . . .
O5 O 0.09910(9) 0.63641(6) 0.32481(9) 0.0243(3) Uani 1 1 d . . . . .
O6 O 0.80850(9) 0.89099(6) 0.47148(10) 0.0268(4) Uani 1 1 d . . . . .
O1T O 0.95980(9) 0.31312(6) 0.56540(9) 0.0246(4) Uani 1 1 d . . . . .
O9 O 0.30676(9) 0.65222(6) 0.43960(9) 0.0240(3) Uani 1 1 d . . . . .
O3 O 0.69904(9) 0.40267(7) 0.43972(8) 0.0239(4) Uani 1 1 d . . . . .
O4 O 0.19985(9) 0.58136(6) 0.33905(9) 0.0245(4) Uani 1 1 d . . . . .
O10 O 0.20380(9) 0.69919(6) 0.44018(9) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.19016(11) 0.34953(7) -0.08888(10) 0.0359(4) Uani 1 1 d . . . . .
O1W O 0.36325(11) 0.53876(8) 0.45822(11) 0.0399(5) Uani 1 1 d . . . . .
H1WA H 0.390430 0.556008 0.439166 0.060 Uiso 1 1 d GR . . . .
H1WB H 0.346634 0.511197 0.429496 0.060 Uiso 1 1 d GR . . . .
O1B O 1.01885(14) 0.57944(8) 0.87210(11) 0.0480(5) Uani 1 1 d . . . . .
C39 C 0.91609(13) 0.52345(9) 0.56072(12) 0.0206(5) Uani 1 1 d . . . . .
C14 C 0.63313(13) 0.39233(9) 0.28305(13) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.600540 0.404686 0.304498 0.028 Uiso 1 1 calc R . . . .
C13 C 0.71328(13) 0.37964(9) 0.32961(12) 0.0205(5) Uani 1 1 d . . . . .
C22 C 0.10449(13) 0.60246(9) 0.21500(12) 0.0215(5) Uani 1 1 d . . . . .
C40 C 0.87502(13) 0.57103(9) 0.54732(13) 0.0235(5) Uani 1 1 d . . . . .
H40 H 0.821182 0.571440 0.537567 0.028 Uiso 1 1 calc R . . . .
C47 C 0.25747(14) 0.78889(9) 0.39423(13) 0.0235(5) Uani 1 1 d . . . . .
H47 H 0.204192 0.788426 0.386318 0.028 Uiso 1 1 calc R . . . .
C36 C 0.99484(14) 0.61704(10) 0.56120(13) 0.0251(5) Uani 1 1 d . . . . .
H36 H 1.020858 0.648264 0.560574 0.030 Uiso 1 1 calc R . . . .
C35 C 0.91417(14) 0.61815(9) 0.54842(13) 0.0245(5) Uani 1 1 d . . . . .
C44 C 0.41819(13) 0.79069(9) 0.42072(12) 0.0227(5) Uani 1 1 d . . . . .
C48 C 0.30485(13) 0.74406(9) 0.42121(12) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.14502(14) 0.57131(9) 0.18540(13) 0.0227(5) Uani 1 1 d . . . . .
H23 H 0.191659 0.553982 0.218070 0.027 Uiso 1 1 calc R . . . .
C43 C 0.50195(14) 0.79202(9) 0.43677(13) 0.0242(5) Uani 1 1 d . . . . .
C49 C 0.38516(13) 0.74471(9) 0.43435(12) 0.0224(5) Uani 1 1 d . . . . .
H49 H 0.416607 0.714632 0.452139 0.027 Uiso 1 1 calc R . . . .
C2 C 0.32005(14) 0.37582(10) 0.01197(13) 0.0261(5) Uani 1 1 d . . . . .
H2 H 0.347414 0.349312 0.000254 0.031 Uiso 1 1 calc R . . . .
C41 C 0.87333(13) 0.47309(9) 0.55863(12) 0.0194(5) Uani 1 1 d . . . . .
C38 C 0.99723(13) 0.52296(9) 0.57524(12) 0.0212(5) Uani 1 1 d . . . . .
H38 H 1.025219 0.491254 0.585213 0.025 Uiso 1 1 calc R . . . .
C12 C 0.76263(14) 0.36213(9) 0.29742(13) 0.0244(5) Uani 1 1 d . . . . .
H12 H 0.815736 0.353064 0.328289 0.029 Uiso 1 1 calc R . . . .
C3 C 0.36155(14) 0.40984(10) 0.07315(13) 0.0254(5) Uani 1 1 d . . . . .
C15 C 0.74479(13) 0.38343(9) 0.41420(12) 0.0208(5) Uani 1 1 d . . . . .
C50 C 0.26923(13) 0.69455(9) 0.43537(12) 0.0207(5) Uani 1 1 d . . . . .
C29 C 0.78354(14) 0.75337(10) 0.50427(13) 0.0265(5) Uani 1 1 d . . . . .
C21 C 0.03452(14) 0.62861(9) 0.16589(13) 0.0237(5) Uani 1 1 d . . . . .
H21 H 0.005977 0.648814 0.185278 0.028 Uiso 1 1 calc R . . . .
C5 C 0.23797(14) 0.45651(10) 0.04529(13) 0.0254(5) Uani 1 1 d . . . . .
C7 C 0.44683(15) 0.40287(10) 0.11842(13) 0.0282(5) Uani 1 1 d . . . . .
C42 C 0.57170(14) 0.79388(10) 0.45170(13) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.65195(14) 0.36995(10) 0.17235(13) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.631812 0.366718 0.120049 0.031 Uiso 1 1 calc R . . . .
C27 C 0.76984(14) 0.84667(9) 0.47714(13) 0.0238(5) Uani 1 1 d . . . . .
C17 C 0.15814(15) 0.52943(10) 0.07969(13) 0.0265(5) Uani 1 1 d . . . . .
C18 C 0.11684(14) 0.56542(10) 0.10670(13) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.73229(15) 0.35821(10) 0.21885(13) 0.0279(5) Uani 1 1 d . . . . .
H11 H 0.765795 0.347728 0.197377 0.033 Uiso 1 1 calc R . . . .
C16 C 0.19480(15) 0.49678(10) 0.06354(13) 0.0278(5) Uani 1 1 d . . . . .
C30 C 0.70236(14) 0.75107(10) 0.48972(13) 0.0266(5) Uani 1 1 d . . . . .
H30 H 0.679943 0.719203 0.494109 0.032 Uiso 1 1 calc R . . . .
C45 C 0.36977(14) 0.83549(10) 0.39248(13) 0.0250(5) Uani 1 1 d . . . . .
H45 H 0.391276 0.866060 0.382665 0.030 Uiso 1 1 calc R . . . .
C1 C 0.23738(15) 0.38201(10) -0.03121(13) 0.0272(5) Uani 1 1 d . . . . .
C28 C 0.81681(14) 0.80156(10) 0.49861(13) 0.0259(5) Uani 1 1 d . . . . .
H28 H 0.870852 0.803437 0.509321 0.031 Uiso 1 1 calc R . . . .
C24 C 0.13652(13) 0.60731(9) 0.29958(12) 0.0211(5) Uani 1 1 d . . . . .
C31 C 0.65541(14) 0.79651(10) 0.46872(13) 0.0241(5) Uani 1 1 d . . . . .
C46 C 0.28963(14) 0.83425(10) 0.37913(13) 0.0264(5) Uani 1 1 d . . . . .
H46 H 0.257534 0.863928 0.360033 0.032 Uiso 1 1 calc R . . . .
C33 C 0.83090(15) 0.70632(10) 0.52229(14) 0.0299(5) Uani 1 1 d . . . . .
O1C O 0.46259(17) 0.31622(11) 0.41581(16) 0.0755(8) Uani 1 1 d . . . . .
C37 C 1.03571(14) 0.56970(10) 0.57472(13) 0.0247(5) Uani 1 1 d . . . . .
H37 H 1.089268 0.569203 0.583497 0.030 Uiso 1 1 calc R . . . .
C9 C 0.60155(14) 0.38659(10) 0.20432(13) 0.0254(5) Uani 1 1 d . . . . .
C32 C 0.68890(14) 0.84494(10) 0.46210(13) 0.0237(5) Uani 1 1 d . . . . .
H32 H 0.657624 0.875304 0.447945 0.028 Uiso 1 1 calc R . . . .
C4 C 0.32076(15) 0.44990(10) 0.09030(13) 0.0272(5) Uani 1 1 d . . . . .
H4 H 0.348189 0.472121 0.131292 0.033 Uiso 1 1 calc R . . . .
C6 C 0.19703(15) 0.42301(10) -0.01565(13) 0.0272(5) Uani 1 1 d . . . . .
H6 H 0.142479 0.428026 -0.046121 0.033 Uiso 1 1 calc R . . . .
C8 C 0.51730(15) 0.39641(10) 0.15656(13) 0.0274(5) Uani 1 1 d . . . . .
C20 C 0.00763(15) 0.62434(10) 0.08789(13) 0.0288(5) Uani 1 1 d . . . . .
H20 H -0.037976 0.642746 0.055473 0.035 Uiso 1 1 calc R . . . .
C51 C 0.76173(15) 0.93716(10) 0.43929(15) 0.0300(5) Uani 1 1 d . . . . .
H51A H 0.736416 0.949297 0.470399 0.036 Uiso 1 1 calc R . . . .
H51B H 0.720173 0.929753 0.388808 0.036 Uiso 1 1 calc R . . . .
C25 C 0.22605(17) 0.30151(11) -0.09921(16) 0.0387(7) Uani 1 1 d . . . . .
H25A H 0.251874 0.282377 -0.051784 0.046 Uiso 1 1 calc R . . . .
H25B H 0.265904 0.309366 -0.117227 0.046 Uiso 1 1 calc R . . . .
C34 C 0.87017(14) 0.66693(10) 0.53455(14) 0.0291(5) Uani 1 1 d . . . . .
C19 C 0.04790(15) 0.59301(10) 0.05781(13) 0.0278(5) Uani 1 1 d . . . . .
H19 H 0.029298 0.590330 0.005604 0.033 Uiso 1 1 calc R . . . .
C5B C 1.00394(18) 0.60794(11) 0.80454(15) 0.0383(6) Uani 1 1 d . . . . .
H5BA H 1.034199 0.640619 0.816776 0.046 Uiso 1 1 calc R . . . .
H5BB H 0.947275 0.616270 0.777062 0.046 Uiso 1 1 calc R . . . .
C52 C 0.81884(18) 0.97836(11) 0.43616(17) 0.0386(6) Uani 1 1 d . . . . .
H52A H 0.840159 0.967036 0.402030 0.058 Uiso 1 1 calc GR . . . .
H52B H 0.862016 0.983183 0.485841 0.058 Uiso 1 1 calc GR . . . .
H52C H 0.790708 1.011086 0.418626 0.058 Uiso 1 1 calc GR . . . .
O1D O 0.78592(17) 0.61013(11) 0.28005(19) 0.0822(9) Uani 1 1 d . . . . .
O1A O 0.60942(18) 0.75732(15) 0.17063(15) 0.0897(10) Uani 1 1 d D . . . .
C2T C 0.93980(16) 0.26114(11) 0.53267(17) 0.0385(6) Uani 1 1 d . . . . .
H2TA H 0.903013 0.263202 0.479227 0.046 Uiso 1 1 calc R . . . .
H2TB H 0.915176 0.240311 0.558211 0.046 Uiso 1 1 calc R . . . .
C5T C 1.04216(15) 0.31505(12) 0.62074(16) 0.0390(7) Uani 1 1 d D . . . .
H5TA H 1.045869 0.322784 0.670518 0.047 Uiso 1 1 calc R . . . .
H5TB H 1.071063 0.342022 0.607718 0.047 Uiso 1 1 calc R . . . .
C3T C 1.01758(17) 0.23765(12) 0.54362(18) 0.0437(7) Uani 1 1 d . . . . .
H3TA H 1.031485 0.248003 0.503355 0.052 Uiso 1 1 calc R . . . .
H3TB H 1.016078 0.199468 0.545730 0.052 Uiso 1 1 calc R . . . .
C4T C 1.07657(18) 0.26074(13) 0.61975(18) 0.0504(8) Uani 1 1 d D . . . .
H4TA H 1.078795 0.239293 0.661501 0.061 Uiso 1 1 calc R . . . .
H4TB H 1.130088 0.263428 0.622758 0.061 Uiso 1 1 calc R . . . .
C4B C 1.0297(2) 0.57339(12) 0.75793(16) 0.0430(7) Uani 1 1 d . U . . .
H4BA H 1.085672 0.579324 0.769604 0.052 Uiso 1 1 calc R . . . .
H4BB H 0.996921 0.579197 0.704230 0.052 Uiso 1 1 calc R . . . .
C5C C 0.4461(2) 0.26606(15) 0.38012(19) 0.0637(10) Uani 1 1 d . . . . .
H5CA H 0.404083 0.248408 0.388208 0.076 Uiso 1 1 calc R . . . .
H5CB H 0.493862 0.244182 0.400825 0.076 Uiso 1 1 calc R . . . .
C3D C 0.7952(2) 0.51784(15) 0.27448(19) 0.0636(10) Uani 1 1 d . . . . .
H3DA H 0.745482 0.506798 0.232422 0.076 Uiso 1 1 calc R . . . .
H3DB H 0.834906 0.490139 0.285940 0.076 Uiso 1 1 calc R . . . .
C26 C 0.1581(2) 0.26922(14) -0.1574(2) 0.0621(10) Uani 1 1 d . . . . .
H26A H 0.131597 0.289292 -0.203181 0.093 Uiso 1 1 calc GR . . . .
H26B H 0.120272 0.260563 -0.137896 0.093 Uiso 1 1 calc GR . . . .
H26C H 0.179284 0.237363 -0.167898 0.093 Uiso 1 1 calc GR . . . .
C2B C 1.0206(3) 0.52511(13) 0.85681(19) 0.0611(10) Uani 1 1 d . U . . .
H2BA H 0.975345 0.507473 0.859133 0.073 Uiso 1 1 calc R . . . .
H2BB H 1.069592 0.509445 0.894644 0.073 Uiso 1 1 calc R . . . .
C4D C 0.7822(2) 0.53158(16) 0.3430(2) 0.0668(10) Uani 1 1 d . . . . .
H4DA H 0.739695 0.510296 0.344932 0.080 Uiso 1 1 calc R . . . .
H4DB H 0.830999 0.526361 0.389330 0.080 Uiso 1 1 calc R . . . .
C4C C 0.4194(2) 0.27528(16) 0.2965(2) 0.0669(11) Uani 1 1 d . . . . .
H4CA H 0.361506 0.278949 0.269639 0.080 Uiso 1 1 calc R . . . .
H4CB H 0.436443 0.246717 0.274097 0.080 Uiso 1 1 calc R . . . .
C3A C 0.6631(2) 0.72670(18) 0.2947(2) 0.0681(10) Uani 1 1 d D . . . .
H3AA H 0.673574 0.691989 0.317773 0.082 Uiso 1 1 calc R . . . .
H3AB H 0.699720 0.751692 0.330738 0.082 Uiso 1 1 calc R . . . .
C4E C 0.5131(2) 0.62538(17) 0.0966(2) 0.0721(11) Uani 1 1 d D U . . .
H4EC H 0.477411 0.651042 0.061160 0.086 Uiso 0.322(11) 1 calc R . P A 2
H4ED H 0.564795 0.642144 0.125136 0.086 Uiso 0.322(11) 1 calc R . P A 2
H4EA H 0.538067 0.659897 0.109257 0.086 Uiso 0.678(11) 1 calc R . P A 1
H4EB H 0.473331 0.624742 0.044032 0.086 Uiso 0.678(11) 1 calc R . P A 1
C3B C 1.0171(3) 0.51826(14) 0.7814(2) 0.0708(11) Uani 1 1 d . U . . .
H3BA H 0.965305 0.504298 0.746173 0.085 Uiso 1 1 calc R . . . .
H3BB H 1.058877 0.494476 0.783248 0.085 Uiso 1 1 calc R . . . .
C2A C 0.6736(3) 0.72631(17) 0.2249(2) 0.0694(11) Uani 1 1 d D . . . .
H2AA H 0.725123 0.741388 0.233993 0.083 Uiso 1 1 calc R . . . .
H2AB H 0.671101 0.690522 0.206569 0.083 Uiso 1 1 calc R . . . .
C2C C 0.5027(3) 0.3429(2) 0.3793(3) 0.0993(18) Uani 1 1 d D . . . .
H2CA H 0.558955 0.333085 0.401807 0.119 Uiso 1 1 calc R . . . .
H2CB H 0.498926 0.380737 0.384252 0.119 Uiso 1 1 calc R . . . .
C4A C 0.5801(2) 0.74211(19) 0.2727(2) 0.0704(11) Uani 1 1 d D . . . .
H4AA H 0.577163 0.767119 0.308762 0.085 Uiso 1 1 calc R . . . .
H4AB H 0.547833 0.711523 0.270765 0.085 Uiso 1 1 calc R . . . .
C2D C 0.8255(3) 0.57031(16) 0.2570(3) 0.0735(11) Uani 1 1 d . . . . .
H2DA H 0.883404 0.573161 0.285425 0.088 Uiso 1 1 calc R . . . .
H2DB H 0.811270 0.573231 0.203392 0.088 Uiso 1 1 calc R . . . .
C5A C 0.5510(3) 0.76656(16) 0.1967(2) 0.0652(10) Uani 1 1 d D . . . .
H5AA H 0.500168 0.751065 0.162252 0.078 Uiso 1 1 calc R . . . .
H5AB H 0.543320 0.804150 0.199871 0.078 Uiso 1 1 calc R . . . .
O1E O 0.4798(3) 0.5504(2) 0.1544(3) 0.1393(16) Uani 1 1 d D U . . .
C22E C 0.5213(16) 0.5413(9) 0.1106(13) 0.083(6) Uani 0.322(11) 1 d D U P A 2
H22A H 0.500001 0.508991 0.082590 0.099 Uiso 0.322(11) 1 calc R . P A 2
H22B H 0.576784 0.534280 0.145673 0.099 Uiso 0.322(11) 1 calc R . P A 2
C3C C 0.4617(3) 0.3268(3) 0.2956(3) 0.126(2) Uani 1 1 d D . . . .
H3CA H 0.423402 0.353354 0.265165 0.151 Uiso 1 1 calc R . . . .
H3CB H 0.500860 0.321372 0.275982 0.151 Uiso 1 1 calc R . . . .
C5D C 0.7592(3) 0.58838(19) 0.3319(3) 0.0818(13) Uani 1 1 d . . . . .
H5DA H 0.701366 0.591923 0.311878 0.098 Uiso 1 1 calc R . . . .
H5DB H 0.783950 0.606899 0.379930 0.098 Uiso 1 1 calc R . . . .
C32E C 0.5226(9) 0.5810(4) 0.0553(8) 0.065(4) Uani 0.322(11) 1 d D U P A 2
H32A H 0.573150 0.581642 0.051780 0.078 Uiso 0.322(11) 1 calc R . P A 2
H32B H 0.478123 0.577112 0.005432 0.078 Uiso 0.322(11) 1 calc R . P A 2
C5E C 0.4792(4) 0.6081(3) 0.1500(3) 0.132(3) Uani 1 1 d D U . . .
H5EA H 0.511102 0.622739 0.199938 0.159 Uiso 1 1 calc R . . . .
H5EB H 0.424629 0.620967 0.132111 0.159 Uiso 1 1 calc R . . . .
C21E C 0.5441(5) 0.5332(4) 0.1398(6) 0.075(3) Uani 0.678(11) 1 d D . P A 1
H21A H 0.525562 0.506774 0.100071 0.090 Uiso 0.678(11) 1 calc R . P A 1
H21B H 0.585971 0.517730 0.185100 0.090 Uiso 0.678(11) 1 calc R . P A 1
C31E C 0.5759(4) 0.5800(2) 0.1158(5) 0.075(2) Uani 0.678(11) 1 d D . P A 1
H31A H 0.584176 0.571448 0.071593 0.090 Uiso 0.678(11) 1 calc R . P A 1
H31B H 0.626918 0.590875 0.156217 0.090 Uiso 0.678(11) 1 calc R . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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
O7 Cu1 Cu2 84.82(5) . 3_666
O7 Cu1 O2 90.37(7) . .
O7 Cu1 O5 88.47(7) . 3_666
O7 Cu1 O1T 99.09(6) . .
O7 Cu1 O10 167.69(7) . 3_666
O2 Cu1 Cu2 83.74(5) . 3_666
O2 Cu1 O1T 90.67(6) . .
O2 Cu1 O10 90.91(7) . 3_666
O5 Cu1 Cu2 88.61(5) 3_666 3_666
O5 Cu1 O2 172.33(7) 3_666 .
O5 Cu1 O1T 97.00(6) 3_666 .
O5 Cu1 O10 88.63(7) 3_666 3_666
O1T Cu1 Cu2 173.22(4) . 3_666
O10 Cu1 Cu2 83.15(5) 3_666 3_666
O10 Cu1 O1T 93.14(6) 3_666 .
O8 Cu2 Cu1 83.55(5) 3_666 3_666
O8 Cu2 O3 89.59(7) 3_666 3_666
O8 Cu2 O4 88.22(7) 3_666 .
O8 Cu2 O1W 95.39(8) 3_666 .
O9 Cu2 Cu1 85.57(5) . 3_666
O9 Cu2 O8 169.07(7) . 3_666
O9 Cu2 O3 90.46(7) . 3_666
O9 Cu2 O4 88.87(7) . .
O9 Cu2 O1W 95.43(8) . .
O3 Cu2 Cu1 84.84(5) 3_666 3_666
O3 Cu2 O4 164.73(7) 3_666 .
O3 Cu2 O1W 97.79(7) 3_666 .
O4 Cu2 Cu1 79.91(5) . 3_666
O4 Cu2 O1W 97.45(7) . .
O1W Cu2 Cu1 177.17(6) . 3_666
C41 O7 Cu1 121.68(14) . .
C15 O2 Cu1 122.89(15) . .
C41 O8 Cu2 122.45(15) . 3_666
C24 O5 Cu1 117.70(14) . 3_666
C27 O6 C51 118.25(18) . .
C2T O1T Cu1 118.22(14) . .
C5T O1T Cu1 125.61(14) . .
C5T O1T C2T 110.41(19) . .
C50 O9 Cu2 120.95(14) . .
C15 O3 Cu2 121.41(14) . 3_666
C24 O4 Cu2 126.54(15) . .
C50 O10 Cu1 122.45(15) . 3_666
C1 O1 C25 117.35(19) . .
Cu2 O1W H1WA 110.5 . .
Cu2 O1W H1WB 110.0 . .
H1WA O1W H1WB 103.5 . .
C2B O1B C5B 108.0(2) . .
C40 C39 C41 119.8(2) . .
C40 C39 C38 119.7(2) . .
C38 C39 C41 120.4(2) . .
C13 C14 H14 119.8 . .
C13 C14 C9 120.5(2) . .
C9 C14 H14 119.8 . .
C14 C13 C15 119.6(2) . .
C12 C13 C14 119.8(2) . .
C12 C13 C15 120.6(2) . .
C23 C22 C21 119.5(2) . .
C23 C22 C24 119.2(2) . .
C21 C22 C24 121.3(2) . .
C39 C40 H40 119.9 . .
C39 C40 C35 120.3(2) . .
C35 C40 H40 119.9 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C46 C47 C48 120.1(2) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C37 C36 C35 120.2(2) . .
C40 C35 C36 119.5(2) . .
C40 C35 C34 119.1(2) . .
C36 C35 C34 121.4(2) . .
C49 C44 C43 119.9(2) . .
C49 C44 C45 119.6(2) . .
C45 C44 C43 120.5(2) . .
C47 C48 C49 120.3(2) . .
C47 C48 C50 119.9(2) . .
C49 C48 C50 119.8(2) . .
C22 C23 H23 119.5 . .
C22 C23 C18 121.0(2) . .
C18 C23 H23 119.5 . .
C42 C43 C44 178.3(3) . .
C44 C49 H49 120.1 . .
C48 C49 C44 119.8(2) . .
C48 C49 H49 120.1 . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.6(2) . .
O7 C41 O8 125.9(2) . .
O7 C41 C39 117.13(19) . .
O8 C41 C39 117.0(2) . .
C39 C38 H38 120.0 . .
C37 C38 C39 120.0(2) . .
C37 C38 H38 120.0 . .
C13 C12 H12 120.0 . .
C13 C12 C11 119.9(2) . .
C11 C12 H12 120.0 . .
C2 C3 C7 119.5(2) . .
C4 C3 C2 120.3(2) . .
C4 C3 C7 120.3(2) . .
O2 C15 C13 116.6(2) . .
O3 C15 O2 125.8(2) . .
O3 C15 C13 117.60(19) . .
O9 C50 O10 126.5(2) . .
O9 C50 C48 116.69(19) . .
O10 C50 C48 116.8(2) . .
C30 C29 C33 120.1(2) . .
C28 C29 C30 119.5(2) . .
C28 C29 C33 120.4(2) . .
C22 C21 H21 120.1 . .
C20 C21 C22 119.9(2) . .
C20 C21 H21 120.1 . .
C4 C5 C16 120.1(2) . .
C6 C5 C16 119.8(2) . .
C6 C5 C4 120.1(2) . .
C8 C7 C3 178.9(3) . .
C43 C42 C31 179.2(3) . .
C11 C10 H10 120.0 . .
C11 C10 C9 120.1(2) . .
C9 C10 H10 120.0 . .
O6 C27 C28 115.0(2) . .
O6 C27 C32 124.3(2) . .
C28 C27 C32 120.7(2) . .
C16 C17 C18 173.7(3) . .
C23 C18 C17 118.3(2) . .
C19 C18 C23 119.1(2) . .
C19 C18 C17 122.5(2) . .
C12 C11 H11 119.8 . .
C10 C11 C12 120.3(2) . .
C10 C11 H11 119.8 . .
C17 C16 C5 178.3(3) . .
C29 C30 H30 120.0 . .
C31 C30 C29 120.0(2) . .
C31 C30 H30 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 C44 120.1(2) . .
C46 C45 H45 120.0 . .
O1 C1 C2 124.7(2) . .
O1 C1 C6 115.1(2) . .
C6 C1 C2 120.2(2) . .
C29 C28 H28 119.8 . .
C27 C28 C29 120.4(2) . .
C27 C28 H28 119.8 . .
O5 C24 O4 125.9(2) . .
O5 C24 C22 117.8(2) . .
O4 C24 C22 116.3(2) . .
C30 C31 C42 120.0(2) . .
C30 C31 C32 120.4(2) . .
C32 C31 C42 119.6(2) . .
C47 C46 C45 120.2(2) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C34 C33 C29 177.5(3) . .
C2C O1C C5C 103.0(4) . .
C36 C37 C38 120.3(2) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C14 C9 C10 119.3(2) . .
C14 C9 C8 120.4(2) . .
C10 C9 C8 120.2(2) . .
C27 C32 C31 119.0(2) . .
C27 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C3 C4 C5 119.6(2) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C5 C6 C1 120.2(2) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C7 C8 C9 177.3(3) . .
C21 C20 H20 119.5 . .
C19 C20 C21 120.9(2) . .
C19 C20 H20 119.5 . .
O6 C51 H51A 110.4 . .
O6 C51 H51B 110.4 . .
O6 C51 C52 106.6(2) . .
H51A C51 H51B 108.6 . .
C52 C51 H51A 110.4 . .
C52 C51 H51B 110.4 . .
O1 C25 H25A 110.5 . .
O1 C25 H25B 110.5 . .
O1 C25 C26 106.2(2) . .
H25A C25 H25B 108.7 . .
C26 C25 H25A 110.5 . .
C26 C25 H25B 110.5 . .
C33 C34 C35 177.4(3) . .
C18 C19 H19 120.2 . .
C20 C19 C18 119.5(2) . .
C20 C19 H19 120.2 . .
O1B C5B H5BA 110.3 . .
O1B C5B H5BB 110.3 . .
O1B C5B C4B 106.9(2) . .
H5BA C5B H5BB 108.6 . .
C4B C5B H5BA 110.3 . .
C4B C5B H5BB 110.3 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C5D O1D C2D 109.9(3) . .
C5A O1A C2A 109.9(3) . .
O1T C2T H2TA 110.7 . .
O1T C2T H2TB 110.7 . .
O1T C2T C3T 105.0(2) . .
H2TA C2T H2TB 108.8 . .
C3T C2T H2TA 110.7 . .
C3T C2T H2TB 110.7 . .
O1T C5T H5TA 110.6 . .
O1T C5T H5TB 110.6 . .
O1T C5T C4T 105.8(2) . .
H5TA C5T H5TB 108.7 . .
C4T C5T H5TA 110.6 . .
C4T C5T H5TB 110.6 . .
C2T C3T H3TA 111.2 . .
C2T C3T H3TB 111.2 . .
C2T C3T C4T 102.7(2) . .
H3TA C3T H3TB 109.1 . .
C4T C3T H3TA 111.2 . .
C4T C3T H3TB 111.2 . .
C5T C4T C3T 103.6(2) . .
C5T C4T H4TA 111.0 . .
C5T C4T H4TB 111.0 . .
C3T C4T H4TA 111.0 . .
C3T C4T H4TB 111.0 . .
H4TA C4T H4TB 109.0 . .
C5B C4B H4BA 111.2 . .
C5B C4B H4BB 111.2 . .
C5B C4B C3B 102.7(2) . .
H4BA C4B H4BB 109.1 . .
C3B C4B H4BA 111.2 . .
C3B C4B H4BB 111.2 . .
O1C C5C H5CA 110.3 . .
O1C C5C H5CB 110.3 . .
O1C C5C C4C 107.2(3) . .
H5CA C5C H5CB 108.5 . .
C4C C5C H5CA 110.3 . .
C4C C5C H5CB 110.3 . .
H3DA C3D H3DB 109.2 . .
C4D C3D H3DA 111.3 . .
C4D C3D H3DB 111.3 . .
C4D C3D C2D 102.5(3) . .
C2D C3D H3DA 111.3 . .
C2D C3D H3DB 111.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O1B C2B H2BA 109.7 . .
O1B C2B H2BB 109.7 . .
O1B C2B C3B 109.6(3) . .
H2BA C2B H2BB 108.2 . .
C3B C2B H2BA 109.7 . .
C3B C2B H2BB 109.7 . .
C3D C4D H4DA 111.0 . .
C3D C4D H4DB 111.0 . .
H4DA C4D H4DB 109.0 . .
C5D C4D C3D 103.9(3) . .
C5D C4D H4DA 111.0 . .
C5D C4D H4DB 111.0 . .
C5C C4C H4CA 111.2 . .
C5C C4C H4CB 111.2 . .
C5C C4C C3C 102.7(3) . .
H4CA C4C H4CB 109.1 . .
C3C C4C H4CA 111.2 . .
C3C C4C H4CB 111.2 . .
H3AA C3A H3AB 108.7 . .
C2A C3A H3AA 110.5 . .
C2A C3A H3AB 110.5 . .
C4A C3A H3AA 110.5 . .
C4A C3A H3AB 110.5 . .
C4A C3A C2A 106.3(3) . .
H4EC C4E H4ED 108.1 . .
H4EA C4E H4EB 110.0 . .
C32E C4E H4EC 109.5 . .
C32E C4E H4ED 109.5 . .
C32E C4E C5E 110.9(6) . .
C5E C4E H4EC 109.5 . .
C5E C4E H4ED 109.5 . .
C5E C4E H4EA 112.5 . .
C5E C4E H4EB 112.5 . .
C5E C4E C31E 96.5(4) . .
C31E C4E H4EA 112.5 . .
C31E C4E H4EB 112.5 . .
C4B C3B H3BA 110.8 . .
C4B C3B H3BB 110.8 . .
C2B C3B C4B 104.7(3) . .
C2B C3B H3BA 110.8 . .
C2B C3B H3BB 110.8 . .
H3BA C3B H3BB 108.9 . .
O1A C2A C3A 106.5(3) . .
O1A C2A H2AA 110.4 . .
O1A C2A H2AB 110.4 . .
C3A C2A H2AA 110.4 . .
C3A C2A H2AB 110.4 . .
H2AA C2A H2AB 108.6 . .
O1C C2C H2CA 110.3 . .
O1C C2C H2CB 110.3 . .
O1C C2C C3C 107.1(3) . .
H2CA C2C H2CB 108.5 . .
C3C C2C H2CA 110.3 . .
C3C C2C H2CB 110.3 . .
C3A C4A H4AA 110.5 . .
C3A C4A H4AB 110.5 . .
C3A C4A C5A 106.2(3) . .
H4AA C4A H4AB 108.7 . .
C5A C4A H4AA 110.5 . .
C5A C4A H4AB 110.5 . .
O1D C2D C3D 104.5(3) . .
O1D C2D H2DA 110.9 . .
O1D C2D H2DB 110.9 . .
C3D C2D H2DA 110.9 . .
C3D C2D H2DB 110.9 . .
H2DA C2D H2DB 108.9 . .
O1A C5A C4A 107.5(3) . .
O1A C5A H5AA 110.2 . .
O1A C5A H5AB 110.2 . .
C4A C5A H5AA 110.2 . .
C4A C5A H5AB 110.2 . .
H5AA C5A H5AB 108.5 . .
C22E O1E C5E 96.9(9) . .
C21E O1E C5E 106.4(6) . .
O1E C22E H22A 106.9 . .
O1E C22E H22B 106.9 . .
O1E C22E C32E 121.7(15) . .
H22A C22E H22B 106.7 . .
C32E C22E H22A 106.9 . .
C32E C22E H22B 106.9 . .
C4C C3C C2C 103.3(3) . .
C4C C3C H3CA 111.1 . .
C4C C3C H3CB 111.1 . .
C2C C3C H3CA 111.1 . .
C2C C3C H3CB 111.1 . .
H3CA C3C H3CB 109.1 . .
O1D C5D C4D 108.1(4) . .
O1D C5D H5DA 110.1 . .
O1D C5D H5DB 110.1 . .
C4D C5D H5DA 110.1 . .
C4D C5D H5DB 110.1 . .
H5DA C5D H5DB 108.4 . .
C4E C32E C22E 94.2(12) . .
C4E C32E H32A 112.9 . .
C4E C32E H32B 112.9 . .
C22E C32E H32A 112.9 . .
C22E C32E H32B 112.9 . .
H32A C32E H32B 110.3 . .
C4E C5E H5EA 109.7 . .
C4E C5E H5EB 109.7 . .
O1E C5E C4E 109.7(4) . .
O1E C5E H5EA 109.7 . .
O1E C5E H5EB 109.7 . .
H5EA C5E H5EB 108.2 . .
O1E C21E H21A 110.2 . .
O1E C21E H21B 110.2 . .
O1E C21E C31E 107.7(7) . .
H21A C21E H21B 108.5 . .
C31E C21E H21A 110.2 . .
C31E C21E H21B 110.2 . .
C4E C31E H31A 110.1 . .
C4E C31E H31B 110.1 . .
C21E C31E C4E 107.9(5) . .
C21E C31E H31A 110.1 . .
C21E C31E H31B 110.1 . .
H31A C31E H31B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu2 2.6272(4) 3_666
Cu1 O7 1.9592(16) .
Cu1 O2 1.9674(16) .
Cu1 O5 1.9662(16) 3_666
Cu1 O1T 2.1578(16) .
Cu1 O10 1.9730(16) 3_666
Cu2 O8 1.9639(16) 3_666
Cu2 O9 1.9574(16) .
Cu2 O3 1.9758(15) 3_666
Cu2 O4 1.9851(16) .
Cu2 O1W 2.1333(17) .
O7 C41 1.258(3) .
O2 C15 1.271(3) .
O8 C41 1.269(3) .
O5 C24 1.255(3) .
O6 C27 1.364(3) .
O6 C51 1.429(3) .
O1T C2T 1.442(3) .
O1T C5T 1.434(3) .
O9 C50 1.262(3) .
O3 C15 1.258(3) .
O4 C24 1.270(3) .
O10 C50 1.263(3) .
O1 C1 1.363(3) .
O1 C25 1.444(3) .
O1W H1WA 0.8667 .
O1W H1WB 0.8656 .
O1B C5B 1.428(3) .
O1B C2B 1.414(4) .
C39 C40 1.389(3) .
C39 C41 1.494(3) .
C39 C38 1.402(3) .
C14 H14 0.9300 .
C14 C13 1.397(3) .
C14 C9 1.400(3) .
C13 C12 1.394(3) .
C13 C15 1.503(3) .
C22 C23 1.382(3) .
C22 C21 1.397(3) .
C22 C24 1.504(3) .
C40 H40 0.9300 .
C40 C35 1.393(3) .
C47 H47 0.9300 .
C47 C48 1.391(3) .
C47 C46 1.387(3) .
C36 H36 0.9300 .
C36 C35 1.404(3) .
C36 C37 1.382(3) .
C35 C34 1.440(3) .
C44 C43 1.443(3) .
C44 C49 1.396(3) .
C44 C45 1.402(3) .
C48 C49 1.395(3) .
C48 C50 1.500(3) .
C23 H23 0.9300 .
C23 C18 1.406(3) .
C43 C42 1.195(3) .
C49 H49 0.9300 .
C2 H2 0.9300 .
C2 C3 1.403(3) .
C2 C1 1.396(3) .
C38 H38 0.9300 .
C38 C37 1.386(3) .
C12 H12 0.9300 .
C12 C11 1.395(3) .
C3 C7 1.444(3) .
C3 C4 1.393(3) .
C29 C30 1.404(3) .
C29 C28 1.395(3) .
C29 C33 1.431(3) .
C21 H21 0.9300 .
C21 C20 1.392(3) .
C5 C16 1.437(3) .
C5 C4 1.404(3) .
C5 C6 1.390(3) .
C7 C8 1.198(3) .
C42 C31 1.438(3) .
C10 H10 0.9300 .
C10 C11 1.395(3) .
C10 C9 1.401(3) .
C27 C28 1.386(3) .
C27 C32 1.397(3) .
C17 C18 1.435(3) .
C17 C16 1.199(3) .
C18 C19 1.402(3) .
C11 H11 0.9300 .
C30 H30 0.9300 .
C30 C31 1.393(3) .
C45 H45 0.9300 .
C45 C46 1.391(3) .
C1 C6 1.391(3) .
C28 H28 0.9300 .
C31 C32 1.408(3) .
C46 H46 0.9300 .
C33 C34 1.197(4) .
O1C C5C 1.420(5) .
O1C C2C 1.411(5) .
C37 H37 0.9300 .
C9 C8 1.447(3) .
C32 H32 0.9300 .
C4 H4 0.9300 .
C6 H6 0.9300 .
C20 H20 0.9300 .
C20 C19 1.388(4) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.508(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.516(4) .
C19 H19 0.9300 .
C5B H5BA 0.9700 .
C5B H5BB 0.9700 .
C5B C4B 1.490(4) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
O1D C2D 1.434(5) .
O1D C5D 1.426(5) .
O1A C2A 1.433(5) .
O1A C5A 1.406(5) .
C2T H2TA 0.9700 .
C2T H2TB 0.9700 .
C2T C3T 1.486(4) .
C5T H5TA 0.9700 .
C5T H5TB 0.9700 .
C5T C4T 1.522(4) .
C3T H3TA 0.9700 .
C3T H3TB 0.9700 .
C3T C4T 1.529(4) .
C4T H4TA 0.9700 .
C4T H4TB 0.9700 .
C4B H4BA 0.9700 .
C4B H4BB 0.9700 .
C4B C3B 1.522(4) .
C5C H5CA 0.9700 .
C5C H5CB 0.9700 .
C5C C4C 1.511(5) .
C3D H3DA 0.9700 .
C3D H3DB 0.9700 .
C3D C4D 1.508(5) .
C3D C2D 1.541(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C2B H2BA 0.9700 .
C2B H2BB 0.9700 .
C2B C3B 1.465(5) .
C4D H4DA 0.9700 .
C4D H4DB 0.9700 .
C4D C5D 1.491(6) .
C4C H4CA 0.9700 .
C4C H4CB 0.9700 .
C4C C3C 1.529(6) .
C3A H3AA 0.9700 .
C3A H3AB 0.9700 .
C3A C2A 1.468(5) .
C3A C4A 1.457(5) .
C4E H4EC 0.9700 .
C4E H4ED 0.9700 .
C4E H4EA 0.9700 .
C4E H4EB 0.9700 .
C4E C32E 1.441(10) .
C4E C5E 1.507(7) .
C4E C31E 1.560(7) .
C3B H3BA 0.9700 .
C3B H3BB 0.9700 .
C2A H2AA 0.9700 .
C2A H2AB 0.9700 .
C2C H2CA 0.9700 .
C2C H2CB 0.9700 .
C2C C3C 1.533(7) .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
C4A C5A 1.482(5) .
C2D H2DA 0.9700 .
C2D H2DB 0.9700 .
C5A H5AA 0.9700 .
C5A H5AB 0.9700 .
O1E C22E 1.403(16) .
O1E C5E 1.464(7) .
O1E C21E 1.413(9) .
C22E H22A 0.9700 .
C22E H22B 0.9700 .
C22E C32E 1.489(12) .
C3C H3CA 0.9700 .
C3C H3CB 0.9700 .
C5D H5DA 0.9700 .
C5D H5DB 0.9700 .
C32E H32A 0.9700 .
C32E H32B 0.9700 .
C5E H5EA 0.9700 .
C5E H5EB 0.9700 .
C21E H21A 0.9700 .
C21E H21B 0.9700 .
C21E C31E 1.492(10) .
C31E H31A 0.9700 .
C31E H31B 0.9700 .
