#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:04:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219712.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_7219712
loop_
_publ_author_name
'Wang, Changsheng'
'Wang, Hao-Yang'
'Yao, Cheng'
_publ_section_title
;
 Copper-Catalyzed Trifluoromethylation of Organic Zinc Reagents with
 Electrophilic Trifluoromethylating Reagent
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02279G
_journal_year                    2015
_chemical_formula_sum            'C36 H32 Cu2 I4 O10'
_chemical_formula_weight         1259.29
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc14526l
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.470(3)
_cell_angle_beta                 91.909(3)
_cell_angle_gamma                93.409(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6433(12)
_cell_length_b                   11.2513(15)
_cell_length_c                   21.811(3)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.184
_cell_measurement_theta_min      4.629
_cell_volume                     2047.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12508
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.965
_exptl_absorpt_coefficient_mu    4.106
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8017
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0535
_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)+(0.1019P)²+1.1265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6166
_reflns_number_total             8017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra02279g2.cif
_cod_data_source_block           cd214505
_cod_original_cell_volume        2047.7(5)
_cod_database_code               7219712
#BEGIN Tags that were not found in dictionaries:
_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           2013-4
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40683(7) 0.58476(6) 0.99466(3) 0.02968(17) Uani 1 1 d . . . . .
Cu2 Cu 0.12763(7) 0.55436(6) 0.48661(3) 0.02734(17) Uani 1 1 d . . . . .
I1 I 0.54232(7) 0.90643(5) 1.17591(3) 0.0709(2) Uani 1 1 d . . . . .
I3 I 0.29010(9) 0.72489(5) 0.69945(3) 0.0870(2) Uani 1 1 d . . . . .
I2 I 0.6466(3) 0.8142(3) 0.87073(13) 0.0751(6) Uani 0.6 1 d . U P A 1
I4 I 0.19144(16) 0.96495(11) 0.59495(8) 0.0883(5) Uani 0.6 1 d . U P B 1
I2' I 0.6993(4) 0.8217(4) 0.8919(2) 0.0852(10) Uani 0.4 1 d . U P A 2
I4' I 0.1299(3) 0.97372(19) 0.55410(15) 0.1167(10) Uani 0.4 1 d . U P B 2
O1 O 0.7210(5) 0.5538(4) 1.0587(2) 0.0430(10) Uani 1 1 d . . . . .
O2 O 0.5625(5) 0.6993(4) 1.0492(2) 0.0453(10) Uani 1 1 d . . . . .
O3 O 0.6903(5) 0.4473(4) 0.9310(2) 0.0469(10) Uani 1 1 d . . . . .
O4 O 0.5297(5) 0.5903(4) 0.92094(18) 0.0400(9) Uani 1 1 d . . . . .
O5 O 0.2552(5) 0.7229(4) 0.9794(2) 0.0491(11) Uani 1 1 d . . . . .
O6 O 0.2163(5) 0.5176(4) 0.56346(19) 0.0403(9) Uani 1 1 d . . . . .
O7 O -0.0006(5) 0.4254(4) 0.58599(18) 0.0414(10) Uani 1 1 d . . . . .
O8 O 0.0486(5) 0.7042(4) 0.5392(2) 0.0433(10) Uani 1 1 d . . . . .
O9 O -0.1648(5) 0.6111(4) 0.5632(2) 0.0492(11) Uani 1 1 d . . . . .
O10 O 0.3355(5) 0.6425(5) 0.4632(2) 0.0569(13) Uani 1 1 d . . . . .
C1 C 0.6845(7) 0.6619(6) 1.0691(3) 0.0371(13) Uani 1 1 d . . . . .
C2 C 0.8035(7) 0.7577(5) 1.1080(3) 0.0373(13) Uani 1 1 d . . . . .
C3 C 0.9562(8) 0.7375(7) 1.0982(3) 0.0506(16) Uani 1 1 d . . . . .
H3 H 0.9817 0.6653 1.0702 0.061 Uiso 1 1 calc R U . . .
C4 C 1.0733(9) 0.8223(8) 1.1293(4) 0.065(2) Uani 1 1 d . . . . .
H4 H 1.1763 0.8087 1.1205 0.077 Uiso 1 1 calc R U . . .
C5 C 1.0386(10) 0.9243(8) 1.1719(4) 0.072(3) Uani 1 1 d . . . . .
H5 H 1.1182 0.9804 1.1930 0.087 Uiso 1 1 calc R U . . .
C6 C 0.8852(10) 0.9474(7) 1.1851(4) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.8621 1.0167 1.2159 0.075 Uiso 1 1 calc R U . . .
C7 C 0.7667(7) 0.8650(6) 1.1515(3) 0.0406(13) Uani 1 1 d . . . . .
C8 C 0.6421(7) 0.5270(5) 0.9047(3) 0.0359(12) Uani 1 1 d . . . . .
C9 C 0.7248(7) 0.5422(6) 0.8474(2) 0.0356(12) Uani 1 1 d . . . . .
C10 C 0.7846(9) 0.4390(7) 0.8097(3) 0.0574(18) Uani 1 1 d . . . . .
H10 H 0.7784 0.3657 0.8221 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8530(12) 0.4430(10) 0.7542(4) 0.082(3) Uani 1 1 d . . . . .
H11 H 0.8960 0.3735 0.7303 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8582(11) 0.5475(10) 0.7341(4) 0.076(3) Uani 1 1 d . . . . .
H12 H 0.8986 0.5482 0.6952 0.092 Uiso 1 1 calc R U . . .
C13 C 0.8049(10) 0.6504(9) 0.7704(4) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.8133 0.7230 0.7573 0.085 Uiso 1 1 calc R U . . .
C14 C 0.7369(8) 0.6493(6) 0.8277(3) 0.0474(15) Uani 1 1 d . . . . .
C15 C 0.1410(11) 0.6972(9) 0.9274(5) 0.080(3) Uani 1 1 d . . . . .
H15A H 0.0380 0.6856 0.9422 0.096 Uiso 1 1 calc R U . . .
H15B H 0.1627 0.6234 0.8957 0.096 Uiso 1 1 calc R U . . .
C16 C 0.152(2) 0.8066(14) 0.9002(7) 0.143(6) Uani 1 1 d . . . . .
H16A H 0.2234 0.7947 0.8660 0.172 Uiso 1 1 calc R U . . .
H16B H 0.0513 0.8217 0.8839 0.172 Uiso 1 1 calc R U . . .
C17 C 0.2099(15) 0.9085(11) 0.9530(7) 0.111(4) Uani 1 1 d . . . . .
H17A H 0.1248 0.9477 0.9760 0.133 Uiso 1 1 calc R U . . .
H17B H 0.2717 0.9695 0.9381 0.133 Uiso 1 1 calc R U . . .
C18 C 0.3059(11) 0.8510(7) 0.9934(4) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.4146 0.8607 0.9846 0.076 Uiso 1 1 calc R U . . .
H18B H 0.2935 0.8897 1.0378 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1365(7) 0.4667(5) 0.5968(2) 0.0329(12) Uani 1 1 d . . . . .
C20 C 0.2128(7) 0.4489(5) 0.6570(3) 0.0361(12) Uani 1 1 d . . . . .
C21 C 0.2054(8) 0.3289(6) 0.6650(3) 0.0488(15) Uani 1 1 d . . . . .
H21 H 0.1554 0.2649 0.6339 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2713(11) 0.3053(8) 0.7185(4) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.2688 0.2251 0.7230 0.083 Uiso 1 1 calc R U . . .
C23 C 0.3407(11) 0.3998(9) 0.7651(4) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.3822 0.3833 0.8018 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3506(10) 0.5174(8) 0.7590(3) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.4004 0.5802 0.7908 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2849(7) 0.5429(6) 0.7045(3) 0.0427(14) Uani 1 1 d . . . . .
C26 C -0.0757(7) 0.7037(5) 0.5665(2) 0.0336(12) Uani 1 1 d . . . . .
C27 C -0.1250(7) 0.8246(5) 0.6063(3) 0.0371(12) Uani 1 1 d . . . . .
C28 C -0.2605(8) 0.8208(7) 0.6363(3) 0.0485(15) Uani 1 1 d . . . . .
H28 H -0.3127 0.7446 0.6330 0.058 Uiso 1 1 calc R U . . .
C29 C -0.3234(9) 0.9234(7) 0.6710(4) 0.062(2) Uani 1 1 d . . . . .
H29 H -0.4180 0.9172 0.6894 0.074 Uiso 1 1 calc R U . . .
C30 C -0.2433(10) 1.0375(7) 0.6782(4) 0.064(2) Uani 1 1 d . . . . .
H30 H -0.2815 1.1085 0.7029 0.077 Uiso 1 1 calc R U . . .
C31 C -0.1092(11) 1.0431(6) 0.6487(5) 0.077(3) Uani 1 1 d . . . . .
H31 H -0.0587 1.1195 0.6511 0.092 Uiso 1 1 calc R U . . .
C32 C -0.0448(9) 0.9377(6) 0.6150(4) 0.062(2) Uani 1 1 d . . . . .
C33 C 0.4653(9) 0.6885(9) 0.5065(5) 0.077(3) Uani 1 1 d . . . . .
H33A H 0.5314 0.6227 0.5085 0.092 Uiso 1 1 calc R U . . .
H33B H 0.4305 0.7232 0.5487 0.092 Uiso 1 1 calc R U . . .
C34 C 0.5510(11) 0.7839(9) 0.4832(5) 0.082(3) Uani 1 1 d . . . . .
H34A H 0.6502 0.7562 0.4680 0.099 Uiso 1 1 calc R U . . .
H34B H 0.5694 0.8589 0.5168 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4525(11) 0.8054(9) 0.4309(5) 0.084(3) Uani 1 1 d . . . . .
H35A H 0.3900 0.8748 0.4458 0.100 Uiso 1 1 calc R U . . .
H35B H 0.5147 0.8203 0.3970 0.100 Uiso 1 1 calc R U . . .
C36 C 0.3552(15) 0.6900(14) 0.4100(5) 0.138(6) Uani 1 1 d . . . . .
H36A H 0.2554 0.7050 0.3928 0.165 Uiso 1 1 calc R U . . .
H36B H 0.4050 0.6320 0.3773 0.165 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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 '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
O2 Cu1 O1 168.89(17) . 2_667
O2 Cu1 O3 90.4(2) . 2_667
O1 Cu1 O3 89.2(2) 2_667 2_667
O2 Cu1 O4 89.41(19) . .
O1 Cu1 O4 88.86(19) 2_667 .
O3 Cu1 O4 168.72(17) 2_667 .
O2 Cu1 O5 96.34(18) . .
O1 Cu1 O5 94.72(18) 2_667 .
O3 Cu1 O5 97.46(17) 2_667 .
O4 Cu1 O5 93.77(17) . .
O2 Cu1 Cu1 85.14(12) . 2_667
O1 Cu1 Cu1 83.76(12) 2_667 2_667
O3 Cu1 Cu1 85.88(12) 2_667 2_667
O4 Cu1 Cu1 82.87(12) . 2_667
O5 Cu1 Cu1 176.32(12) . 2_667
O9 Cu2 O8 168.14(17) 2_566 .
O9 Cu2 O7 88.2(2) 2_566 2_566
O8 Cu2 O7 89.31(19) . 2_566
O9 Cu2 O6 90.5(2) 2_566 .
O8 Cu2 O6 89.58(19) . .
O7 Cu2 O6 168.47(16) 2_566 .
O9 Cu2 O10 95.93(19) 2_566 .
O8 Cu2 O10 95.85(19) . .
O7 Cu2 O10 95.46(17) 2_566 .
O6 Cu2 O10 96.07(18) . .
O9 Cu2 Cu2 83.64(12) 2_566 2_566
O8 Cu2 Cu2 84.55(12) . 2_566
O7 Cu2 Cu2 83.78(11) 2_566 2_566
O6 Cu2 Cu2 84.69(11) . 2_566
O10 Cu2 Cu2 179.14(13) . 2_566
C1 O1 Cu1 123.1(4) . 2_667
C1 O2 Cu1 121.0(4) . .
C8 O3 Cu1 121.2(4) . 2_667
C8 O4 Cu1 124.3(4) . .
C18 O5 C15 108.3(6) . .
C18 O5 Cu1 122.1(4) . .
C15 O5 Cu1 121.8(5) . .
C19 O6 Cu2 121.5(4) . .
C19 O7 Cu2 122.6(4) . 2_566
C26 O8 Cu2 122.7(4) . .
C26 O9 Cu2 124.0(4) . 2_566
C36 O10 C33 107.6(6) . .
C36 O10 Cu2 126.6(5) . .
C33 O10 Cu2 124.3(4) . .
O1 C1 O2 126.9(6) . .
O1 C1 C2 115.4(5) . .
O2 C1 C2 117.6(5) . .
C3 C2 C7 118.8(6) . .
C3 C2 C1 116.9(6) . .
C7 C2 C1 124.3(5) . .
C2 C3 C4 121.3(7) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 120.1(7) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 121.0(7) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C7 119.0(8) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C2 119.8(6) . .
C6 C7 I1 115.9(5) . .
C2 C7 I1 124.1(5) . .
O4 C8 O3 125.7(5) . .
O4 C8 C9 117.9(5) . .
O3 C8 C9 116.3(5) . .
C14 C9 C10 117.7(6) . .
C14 C9 C8 124.7(5) . .
C10 C9 C8 117.5(6) . .
C11 C10 C9 121.2(8) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C12 C11 C10 120.3(8) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 120.0(7) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.7(8) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C9 C14 C13 119.9(7) . .
C9 C14 I2 126.5(4) . .
C13 C14 I2 113.3(6) . .
C9 C14 I2' 120.3(5) . .
C13 C14 I2' 118.4(6) . .
O5 C15 C16 105.8(9) . .
O5 C15 H15A 110.6 . .
C16 C15 H15A 110.6 . .
O5 C15 H15B 110.6 . .
C16 C15 H15B 110.6 . .
H15A C15 H15B 108.7 . .
C17 C16 C15 104.8(10) . .
C17 C16 H16A 110.8 . .
C15 C16 H16A 110.8 . .
C17 C16 H16B 110.8 . .
C15 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
C16 C17 C18 104.5(9) . .
C16 C17 H17A 110.9 . .
C18 C17 H17A 110.9 . .
C16 C17 H17B 110.9 . .
C18 C17 H17B 110.9 . .
H17A C17 H17B 108.9 . .
O5 C18 C17 107.6(7) . .
O5 C18 H18A 110.2 . .
C17 C18 H18A 110.2 . .
O5 C18 H18B 110.2 . .
C17 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
O6 C19 O7 127.2(5) . .
O6 C19 C20 117.6(5) . .
O7 C19 C20 115.1(5) . .
C25 C20 C21 118.7(5) . .
C25 C20 C19 124.3(5) . .
C21 C20 C19 116.9(5) . .
C22 C21 C20 120.4(6) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C23 C22 C21 119.8(7) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C24 C23 C22 121.5(7) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C23 C24 C25 119.4(7) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C20 C25 C24 120.1(6) . .
C20 C25 I3 121.6(5) . .
C24 C25 I3 118.3(5) . .
O9 C26 O8 125.1(5) . .
O9 C26 C27 116.7(5) . .
O8 C26 C27 118.2(5) . .
C28 C27 C32 117.4(6) . .
C28 C27 C26 116.9(5) . .
C32 C27 C26 125.7(5) . .
C27 C28 C29 123.2(7) . .
C27 C28 H28 118.4 . .
C29 C28 H28 118.4 . .
C28 C29 C30 118.8(7) . .
C28 C29 H29 120.6 . .
C30 C29 H29 120.6 . .
C31 C30 C29 118.7(6) . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
C30 C31 C32 121.7(7) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C27 C32 C31 119.8(7) . .
C27 C32 I4 124.9(5) . .
C31 C32 I4 114.3(6) . .
C27 C32 I4' 123.1(5) . .
C31 C32 I4' 113.4(6) . .
O10 C33 C34 107.2(7) . .
O10 C33 H33A 110.3 . .
C34 C33 H33A 110.3 . .
O10 C33 H33B 110.3 . .
C34 C33 H33B 110.3 . .
H33A C33 H33B 108.5 . .
C33 C34 C35 106.2(7) . .
C33 C34 H34A 110.5 . .
C35 C34 H34A 110.5 . .
C33 C34 H34B 110.5 . .
C35 C34 H34B 110.5 . .
H34A C34 H34B 108.7 . .
C36 C35 C34 102.8(8) . .
C36 C35 H35A 111.2 . .
C34 C35 H35A 111.2 . .
C36 C35 H35B 111.2 . .
C34 C35 H35B 111.2 . .
H35A C35 H35B 109.1 . .
O10 C36 C35 107.3(8) . .
O10 C36 H36A 110.3 . .
C35 C36 H36A 110.3 . .
O10 C36 H36B 110.3 . .
C35 C36 H36B 110.3 . .
H36A C36 H36B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.951(4) .
Cu1 O1 1.951(4) 2_667
Cu1 O3 1.952(4) 2_667
Cu1 O4 1.968(4) .
Cu1 O5 2.172(4) .
Cu1 Cu1 2.6171(12) 2_667
Cu2 O9 1.958(4) 2_566
Cu2 O8 1.961(4) .
Cu2 O7 1.965(4) 2_566
Cu2 O6 1.966(4) .
Cu2 O10 2.138(4) .
Cu2 Cu2 2.6129(12) 2_566
I1 C7 2.077(7) .
I3 C25 2.075(6) .
I2 C14 2.070(7) .
I4 C32 2.123(7) .
I2' C14 2.139(8) .
I4' C32 2.130(7) .
O1 C1 1.242(7) .
O1 Cu1 1.951(4) 2_667
O2 C1 1.262(7) .
O3 C8 1.262(7) .
O3 Cu1 1.952(4) 2_667
O4 C8 1.247(7) .
O5 C18 1.435(9) .
O5 C15 1.440(9) .
O6 C19 1.236(7) .
O7 C19 1.240(7) .
O7 Cu2 1.965(4) 2_566
O8 C26 1.247(7) .
O9 C26 1.243(7) .
O9 Cu2 1.958(4) 2_566
O10 C36 1.405(10) .
O10 C33 1.427(9) .
C1 C2 1.514(8) .
C2 C3 1.367(9) .
C2 C7 1.397(9) .
C3 C4 1.382(10) .
C3 H3 0.9300 .
C4 C5 1.341(13) .
C4 H4 0.9300 .
C5 C6 1.393(13) .
C5 H5 0.9300 .
C6 C7 1.394(10) .
C6 H6 0.9300 .
C8 C9 1.501(8) .
C9 C14 1.377(9) .
C9 C10 1.384(9) .
C10 C11 1.374(10) .
C10 H10 0.9300 .
C11 C12 1.352(13) .
C11 H11 0.9300 .
C12 C13 1.345(13) .
C12 H12 0.9300 .
C13 C14 1.401(10) .
C13 H13 0.9300 .
C15 C16 1.495(16) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.457(18) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.478(12) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.513(7) .
C20 C25 1.383(8) .
C20 C21 1.402(9) .
C21 C22 1.374(10) .
C21 H21 0.9300 .
C22 C23 1.366(12) .
C22 H22 0.9300 .
C23 C24 1.360(12) .
C23 H23 0.9300 .
C24 C25 1.403(10) .
C24 H24 0.9300 .
C26 C27 1.512(8) .
C27 C28 1.364(9) .
C27 C32 1.380(9) .
C28 C29 1.366(10) .
C28 H28 0.9300 .
C29 C30 1.392(11) .
C29 H29 0.9300 .
C30 C31 1.350(11) .
C30 H30 0.9300 .
C31 C32 1.388(10) .
C31 H31 0.9300 .
C33 C34 1.470(11) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.478(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.467(14) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18A I2 0.97 3.21 4.014(9) 142.0 .
C16 H16B I2 0.97 3.49 4.405(17) 157.2 1_455
C16 H16B I2 0.97 3.49 4.405(17) 157.2 1_455
C18 H18A I2 0.97 3.21 4.014(9) 142.0 .
C16 H16B I2 0.97 3.49 4.405(17) 157.2 1_455
C18 H18A I2 0.97 3.21 4.014(9) 142.0 .
C15 H15B O1 0.97 2.67 3.209(9) 115.4 2_667
C18 H18A I2 0.97 3.21 4.014(9) 142.0 .
C35 H35A I4' 0.97 3.35 4.143(11) 140.5 .
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 1.6(8) 2_667
Cu1 O1 C1 C2 -176.0(3) 2_667
Cu1 O2 C1 O1 -1.0(8) .
Cu1 O2 C1 C2 176.5(4) .
O1 C1 C2 C3 36.1(7) .
O2 C1 C2 C3 -141.7(6) .
O1 C1 C2 C7 -145.5(6) .
O2 C1 C2 C7 36.7(8) .
C7 C2 C3 C4 -1.6(10) .
C1 C2 C3 C4 176.9(6) .
C2 C3 C4 C5 2.9(11) .
C3 C4 C5 C6 -0.8(12) .
C4 C5 C6 C7 -2.5(12) .
C5 C6 C7 C2 3.7(10) .
C5 C6 C7 I1 179.0(6) .
C3 C2 C7 C6 -1.7(9) .
C1 C2 C7 C6 179.9(6) .
C3 C2 C7 I1 -176.6(5) .
C1 C2 C7 I1 5.0(8) .
Cu1 O4 C8 O3 3.0(9) .
Cu1 O4 C8 C9 -179.7(4) .
Cu1 O3 C8 O4 -1.8(9) 2_667
Cu1 O3 C8 C9 -179.2(4) 2_667
O4 C8 C9 C14 29.9(9) .
O3 C8 C9 C14 -152.5(6) .
O4 C8 C9 C10 -145.9(6) .
O3 C8 C9 C10 31.8(8) .
C14 C9 C10 C11 -0.3(11) .
C8 C9 C10 C11 175.7(8) .
C9 C10 C11 C12 -2.4(15) .
C10 C11 C12 C13 4.1(16) .
C11 C12 C13 C14 -3.1(15) .
C10 C9 C14 C13 1.4(10) .
C8 C9 C14 C13 -174.4(6) .
C10 C9 C14 I2 175.8(5) .
C8 C9 C14 I2 0.1(10) .
C10 C9 C14 I2' -165.2(5) .
C8 C9 C14 I2' 19.0(9) .
C12 C13 C14 C9 0.3(12) .
C12 C13 C14 I2 -174.8(7) .
C12 C13 C14 I2' 167.2(7) .
C18 O5 C15 C16 13.4(11) .
Cu1 O5 C15 C16 -136.2(8) .
O5 C15 C16 C17 -27.2(14) .
C15 C16 C17 C18 30.0(15) .
C15 O5 C18 C17 5.3(10) .
Cu1 O5 C18 C17 154.9(7) .
C16 C17 C18 O5 -22.4(14) .
Cu2 O6 C19 O7 5.0(8) .
Cu2 O6 C19 C20 -176.6(4) .
Cu2 O7 C19 O6 -5.1(8) 2_566
Cu2 O7 C19 C20 176.4(4) 2_566
O6 C19 C20 C25 55.9(8) .
O7 C19 C20 C25 -125.5(6) .
O6 C19 C20 C21 -125.8(6) .
O7 C19 C20 C21 52.9(7) .
C25 C20 C21 C22 -1.3(10) .
C19 C20 C21 C22 -179.7(7) .
C20 C21 C22 C23 1.9(13) .
C21 C22 C23 C24 -2.0(15) .
C22 C23 C24 C25 1.5(14) .
C21 C20 C25 C24 0.8(10) .
C19 C20 C25 C24 179.1(6) .
C21 C20 C25 I3 -176.2(5) .
C19 C20 C25 I3 2.1(8) .
C23 C24 C25 C20 -0.9(12) .
C23 C24 C25 I3 176.2(7) .
Cu2 O9 C26 O8 -0.3(9) 2_566
Cu2 O9 C26 C27 178.8(4) 2_566
Cu2 O8 C26 O9 -1.4(8) .
Cu2 O8 C26 C27 179.5(4) .
O9 C26 C27 C28 1.6(8) .
O8 C26 C27 C28 -179.2(6) .
O9 C26 C27 C32 -178.5(7) .
O8 C26 C27 C32 0.7(10) .
C32 C27 C28 C29 3.7(11) .
C26 C27 C28 C29 -176.4(7) .
C27 C28 C29 C30 -2.3(12) .
C28 C29 C30 C31 2.4(14) .
C29 C30 C31 C32 -4.2(15) .
C28 C27 C32 C31 -5.2(12) .
C26 C27 C32 C31 174.9(8) .
C28 C27 C32 I4 163.2(6) .
C26 C27 C32 I4 -16.7(11) .
C28 C27 C32 I4' -162.2(6) .
C26 C27 C32 I4' 17.9(11) .
C30 C31 C32 C27 5.7(15) .
C30 C31 C32 I4 -163.9(8) .
C30 C31 C32 I4' 164.7(8) .
C36 O10 C33 C34 10.2(13) .
Cu2 O10 C33 C34 -156.7(7) .
O10 C33 C34 C35 8.9(12) .
C33 C34 C35 C36 -23.5(13) .
C33 O10 C36 C35 -25.8(14) .
Cu2 O10 C36 C35 140.7(7) .
C34 C35 C36 O10 30.4(14) .
