#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:40:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179418 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/15/4331597.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331597
loop_
_publ_author_name
'Izzet, Guillaume'
'Akdas, Huriye'
'Hucher, Nicolas'
'Giorgi, Michel'
'Prangé, Thierry'
'Reinaud, Olivia'
_publ_section_title
;
 Supramolecular Assemblies with Calix[6]arenes and Copper Ions: 
 from Dinuclear to Trinuclear Linear Arrangements of Hydroxo−Cu(II)
 Complexes
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1069
_journal_page_last               1077
_journal_paper_doi               10.1021/ic051221e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C111 H129 Cl7 Cu2.5 N7 O13'
_chemical_formula_weight         2112.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.777(5)
_cell_angle_beta                 92.097(5)
_cell_angle_gamma                108.334(9)
_cell_formula_units_Z            2
_cell_length_a                   17.170(2)
_cell_length_b                   18.771(2)
_cell_length_c                   21.888(3)
_cell_measurement_reflns_used    20492
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.98
_cell_volume                     6348.0(14)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Bruker-Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20406
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1397
_refine_ls_number_reflns         20406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.1016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2855
_refine_ls_wR_factor_ref         0.3175
_reflns_number_gt                15692
_reflns_number_total             20406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051221esup3.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        6348.04(13)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4331597
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu2 Cu 1.0000 0.0000 0.0000 0.0459(3) Uani 1 2 d S
Cu1 Cu 1.16205(3) 0.12473(3) 0.03281(3) 0.0362(2) Uani 1 1 d .
Cl1 Cl 0.49275(11) 0.38559(10) 0.12414(10) 0.0744(5) Uani 1 1 d .
Cl2 Cl 0.6058(2) 0.64854(17) 0.18699(18) 0.0990(10) Uani 0.70 1 d P
Cl3 Cl 0.50890(18) 0.60442(18) 0.06086(15) 0.0834(8) Uani 0.70 1 d P
Cl4 Cl 0.4382(3) 0.6516(3) 0.1754(3) 0.1478(19) Uani 0.70 1 d P
Cl5A Cl 0.9575(4) 0.3223(5) 0.0520(2) 0.025(3) Uani 0.10 1 d PG
Cl5B Cl 0.9726(4) 0.2931(5) 0.0586(3) 0.070(3) Uani 0.20 1 d PG
Cl5C Cl 0.9545(4) 0.3554(5) 0.0595(3) 0.052(5) Uani 0.10 1 d PG
Cl6 Cl 1.0342(5) 0.4668(4) 0.1541(4) 0.109(3) Uani 0.30 1 d PG
Cl7A Cl 0.9224(4) 0.3179(5) 0.1792(3) 0.034(3) Uani 0.15 1 d PG
Cl7B Cl 0.9920(4) 0.3340(5) 0.1776(3) 0.049(8) Uani 0.05 1 d PG
Cl7C Cl 0.9175(5) 0.2829(5) 0.1707(3) 0.034(8) Uani 0.05 1 d PG
Cl7D Cl 0.9361(4) 0.3563(5) 0.1879(2) 0.032(8) Uani 0.05 1 d PG
C111 C 0.9970(3) 0.3567(3) 0.1337(2) 0.087(8) Uiso 0.30 1 d PG
Cl8 Cl 0.2673(7) 0.8109(9) 0.4171(7) 0.163(5) Uani 0.30 1 d P
Cl9 Cl 0.3861(7) 0.7867(11) 0.4973(8) 0.182(6) Uani 0.30 1 d P
Cl10 Cl 0.2250(6) 0.7720(8) 0.5262(4) 0.135(4) Uani 0.30 1 d P
Cl11 Cl 0.1075(6) 0.5499(6) 0.3561(5) 0.103(3) Uani 0.30 1 d P
Cl12 Cl 0.1035(5) 0.5508(4) 0.4077(6) 0.145(4) Uani 0.40 1 d P
Cl13 Cl 0.0262(7) 0.5543(6) 0.4661(4) 0.086(3) Uani 0.20 1 d P
Cl14 Cl 0.0120(14) 0.6539(12) 0.4556(7) 0.130(7) Uani 0.30 1 d P
Cl15 Cl 0.0108(13) 0.6645(10) 0.4263(12) 0.142(8) Uani 0.30 1 d P
Cl16 Cl 0.0263(12) 0.6537(9) 0.3686(15) 0.121(7) Uani 0.20 1 d P
Cl17 Cl 0.0567(6) 0.6310(6) 0.3303(4) 0.115(3) Uani 0.40 1 d P
O1 O 1.2401(2) 0.1615(2) 0.16216(15) 0.0379(7) Uani 1 1 d .
O2 O 1.1009(3) 0.2734(2) 0.25985(19) 0.0582(11) Uani 1 1 d .
O3 O 0.8435(2) 0.27294(19) 0.29830(15) 0.0380(8) Uani 1 1 d .
O6 O 0.7460(2) 0.0085(3) 0.1844(2) 0.0607(11) Uani 1 1 d .
O5 O 0.7824(2) -0.18928(19) 0.06590(15) 0.0376(7) Uani 1 1 d .
O4 O 1.0342(3) -0.0648(2) 0.09930(18) 0.0547(10) Uani 1 1 d .
O8 O 0.4398(6) 0.4179(7) 0.1599(5) 0.173(4) Uani 1 1 d .
O9 O 0.5204(15) 0.4396(9) 0.0903(10) 0.140(7) Uani 0.50 1 d P
O10 O 0.4457(5) 0.3165(5) 0.0742(4) 0.150(3) Uani 1 1 d .
O7A O 0.5670(11) 0.4331(12) 0.1284(14) 0.156(8) Uani 0.50 1 d P
O7B O 0.5625(15) 0.3764(15) 0.1456(11) 0.169(10) Uani 0.50 1 d P
O13 O 0.4933(18) 0.3462(12) 0.1719(14) 0.200(12) Uani 0.50 1 d P
O14 O 0.3516(8) 0.4701(7) 0.2711(6) 0.097(3) Uiso 0.50 1 d P
O15 O 0.5005(12) 0.7616(11) 0.0467(9) 0.066(4) Uiso 0.25 1 d P
O16 O 0.3536(14) 0.6418(13) 0.0532(11) 0.087(6) Uiso 0.25 1 d P
O11 O 1.0507(2) 0.1099(2) 0.05236(18) 0.0504(9) Uani 1 1 d .
H7A H 1.0203 0.1538 0.0597 0.060 Uiso 1 1 d R
O12 O 1.1114(2) 0.0165(2) -0.01825(18) 0.0485(9) Uani 1 1 d .
H7B H 1.1348 -0.0226 -0.0237 0.058 Uiso 1 1 d R
N3 N 1.2770(2) 0.1217(2) 0.03454(18) 0.0352(9) Uani 1 1 d .
N2 N 1.4033(3) 0.1388(3) 0.0729(2) 0.0430(10) Uani 1 1 d .
N1 N 0.8566(4) 0.4536(3) 0.3072(3) 0.0636(14) Uani 1 1 d .
N4 N 0.7369(4) 0.3635(3) 0.2556(3) 0.0673(15) Uani 1 1 d .
N5 N 0.8032(3) -0.2414(2) -0.06448(19) 0.0386(9) Uani 1 1 d .
N6 N 0.7442(3) -0.3653(3) -0.0690(2) 0.0483(11) Uani 1 1 d .
N7 N 0.7929(11) 0.1147(12) 0.0411(13) 0.314(16) Uani 1 1 d .
C1 C 1.2090(4) -0.0025(3) 0.1389(3) 0.0490(13) Uani 1 1 d .
H1A H 1.1792 0.0140 0.1109 0.059 Uiso 1 1 d R
H1B H 1.2604 -0.0040 0.1237 0.059 Uiso 1 1 d R
C2 C 1.2274(3) 0.0560(3) 0.2068(2) 0.0412(11) Uani 1 1 d .
C3 C 1.2313(4) 0.0325(4) 0.2610(3) 0.0485(13) Uani 1 1 d .
H3 H 1.2216 -0.0222 0.2561 0.058 Uiso 1 1 d R
C4 C 1.2490(4) 0.0862(4) 0.3234(3) 0.0514(14) Uani 1 1 d .
C5 C 1.2588(4) 0.1644(3) 0.3301(3) 0.0481(13) Uani 1 1 d .
H5 H 1.2672 0.2023 0.3721 0.058 Uiso 1 1 d R
C6 C 1.2553(3) 0.1903(3) 0.2770(2) 0.0409(11) Uani 1 1 d .
C7 C 1.2420(3) 0.1358(3) 0.2162(2) 0.0378(11) Uani 1 1 d .
C8 C 1.3195(3) 0.2031(3) 0.1490(2) 0.0388(11) Uani 1 1 d .
H8A H 1.3210 0.2540 0.1474 0.047 Uiso 1 1 d R
H8B H 1.3613 0.2097 0.1825 0.047 Uiso 1 1 d R
C9 C 1.3339(3) 0.1555(3) 0.0862(2) 0.0340(10) Uani 1 1 d .
C10 C 1.3110(3) 0.0805(3) -0.0133(2) 0.0418(11) Uani 1 1 d .
H10 H 1.2786 0.0501 -0.0547 0.050 Uiso 1 1 d R
C11 C 1.3890(4) 0.0915(3) 0.0096(3) 0.0478(13) Uani 1 1 d .
H11 H 1.4322 0.0745 -0.0094 0.057 Uiso 1 1 d R
C12 C 1.4812(3) 0.1640(4) 0.1166(3) 0.0572(15) Uani 1 1 d .
H12A H 1.5276 0.1806 0.0947 0.069 Uiso 1 1 d R
H12B H 1.4823 0.2073 0.1534 0.069 Uiso 1 1 d R
C13 C 1.4886(4) 0.0985(4) 0.1402(3) 0.0560(15) Uani 1 1 d .
C14 C 1.5494(4) 0.0654(5) 0.1227(3) 0.0679(19) Uani 1 1 d .
H14 H 1.5870 0.0841 0.0949 0.081 Uiso 1 1 d R
C15 C 1.5578(5) 0.0081(6) 0.1458(3) 0.090(3) Uani 1 1 d .
H15 H 1.6010 -0.0136 0.1344 0.108 Uiso 1 1 d R
C16 C 1.5040(5) -0.0216(6) 0.1859(4) 0.083(2) Uani 1 1 d .
H16 H 1.5107 -0.0627 0.2013 0.100 Uiso 1 1 d R
C17 C 1.4434(5) 0.0108(5) 0.2034(4) 0.082(2) Uani 1 1 d .
H17 H 1.4037 -0.0103 0.2290 0.098 Uiso 1 1 d R
C18 C 1.4362(4) 0.0702(5) 0.1812(4) 0.0721(19) Uani 1 1 d .
H18 H 1.3952 0.0936 0.1961 0.086 Uiso 1 1 d R
C19 C 1.2577(5) 0.0570(5) 0.3813(3) 0.0656(18) Uani 1 1 d .
C20 C 1.1817(7) -0.0128(8) 0.3780(5) 0.126(4) Uani 1 1 d .
H20A H 1.1800 -0.0567 0.3415 0.151 Uiso 1 1 d R
H20B H 1.1323 0.0001 0.3736 0.151 Uiso 1 1 d R
H20C H 1.1852 -0.0266 0.4167 0.151 Uiso 1 1 d R
C21 C 1.3331(7) 0.0325(8) 0.3788(5) 0.115(4) Uani 1 1 d .
H21A H 1.3349 0.0061 0.4101 0.139 Uiso 1 1 d R
H21B H 1.3824 0.0779 0.3873 0.139 Uiso 1 1 d R
H21C H 1.3295 -0.0032 0.3364 0.139 Uiso 1 1 d R
C22 C 1.2665(8) 0.1206(8) 0.4456(4) 0.125(4) Uani 1 1 d .
H22A H 1.2225 0.1420 0.4459 0.149 Uiso 1 1 d R
H22B H 1.3188 0.1621 0.4518 0.149 Uiso 1 1 d R
H22C H 1.2648 0.0977 0.4797 0.149 Uiso 1 1 d R
C23 C 1.2663(4) 0.2767(3) 0.2847(3) 0.0490(13) Uani 1 1 d .
H23A H 1.3241 0.3081 0.2952 0.059 Uiso 1 1 d R
H23B H 1.2443 0.2802 0.2451 0.059 Uiso 1 1 d R
C24 C 1.2233(3) 0.3147(3) 0.3357(2) 0.0446(12) Uani 1 1 d .
C25 C 1.2652(4) 0.3579(3) 0.3978(3) 0.0500(13) Uani 1 1 d .
H25 H 1.3220 0.3630 0.4077 0.060 Uiso 1 1 d R
C26 C 1.2283(4) 0.3957(4) 0.4468(3) 0.0547(14) Uani 1 1 d .
C27 C 1.1466(4) 0.3894(3) 0.4311(3) 0.0521(14) Uani 1 1 d .
H27 H 1.1189 0.4149 0.4631 0.063 Uiso 1 1 d R
C28 C 1.1019(3) 0.3469(3) 0.3703(3) 0.0466(12) Uani 1 1 d .
C29 C 1.1418(3) 0.3100(3) 0.3227(2) 0.0432(12) Uani 1 1 d .
C30 C 1.0573(4) 0.1904(3) 0.2420(3) 0.0576(15) Uani 1 1 d .
H30A H 1.0908 0.1652 0.2576 0.069 Uiso 1 1 d R
H30B H 1.0450 0.1688 0.1959 0.069 Uiso 1 1 d R
H30C H 1.0066 0.1814 0.2604 0.069 Uiso 1 1 d R
C31 C 1.2741(5) 0.4421(5) 0.5148(3) 0.084(2) Uani 1 1 d .
C32 C 1.2650(9) 0.5256(7) 0.5359(6) 0.169(6) Uani 1 1 d .
H32A H 1.2081 0.5221 0.5362 0.203 Uiso 1 1 d R
H32B H 1.2886 0.5523 0.5061 0.203 Uiso 1 1 d R
H32C H 1.2951 0.5547 0.5784 0.203 Uiso 1 1 d R
C33 C 1.3671(6) 0.4553(8) 0.5186(5) 0.136(5) Uani 1 1 d .
H33A H 1.3957 0.4932 0.5592 0.163 Uiso 1 1 d R
H33B H 1.3884 0.4746 0.4842 0.163 Uiso 1 1 d R
H33C H 1.3754 0.4060 0.5142 0.163 Uiso 1 1 d R
C34 C 1.2325(10) 0.4009(11) 0.5607(5) 0.185(7) Uani 1 1 d .
H34A H 1.1799 0.4075 0.5672 0.222 Uiso 1 1 d R
H34B H 1.2679 0.4221 0.6013 0.222 Uiso 1 1 d R
H34C H 1.2246 0.3456 0.5426 0.222 Uiso 1 1 d R
C35 C 1.0123(4) 0.3389(3) 0.3572(3) 0.0529(14) Uani 1 1 d .
H35A H 1.0021 0.3821 0.3878 0.063 Uiso 1 1 d R
H35B H 1.0008 0.3403 0.3144 0.063 Uiso 1 1 d R
C36 C 0.9529(3) 0.2616(3) 0.3626(2) 0.0387(11) Uani 1 1 d .
C37 C 0.9795(3) 0.2198(3) 0.3961(3) 0.0453(12) Uani 1 1 d .
H37 H 1.0350 0.2412 0.4185 0.054 Uiso 1 1 d R
C38 C 0.9279(4) 0.1465(3) 0.3989(3) 0.0470(12) Uani 1 1 d .
C39 C 0.8478(4) 0.1178(3) 0.3662(3) 0.0511(14) Uani 1 1 d .
H39 H 0.8098 0.0675 0.3656 0.061 Uiso 1 1 d R
C40 C 0.8187(3) 0.1586(3) 0.3333(3) 0.0443(12) Uani 1 1 d .
C41 C 0.8724(3) 0.2316(3) 0.3329(2) 0.0367(11) Uani 1 1 d .
C42 C 0.8136(3) 0.3319(3) 0.3379(3) 0.0426(11) Uani 1 1 d .
H42A H 0.7613 0.3055 0.3494 0.051 Uiso 1 1 d R
H42B H 0.8525 0.3625 0.3763 0.051 Uiso 1 1 d R
C43 C 0.8025(4) 0.3828(3) 0.3013(3) 0.0469(13) Uani 1 1 d .
C44 C 0.8229(6) 0.4791(4) 0.2640(4) 0.089(3) Uani 1 1 d .
H44 H 0.8492 0.5311 0.2610 0.107 Uiso 1 1 d R
C45 C 0.7507(7) 0.4257(5) 0.2323(4) 0.100(3) Uani 1 1 d .
H45 H 0.7119 0.4228 0.1982 0.120 Uiso 1 1 d R
C46 C 0.6654(5) 0.2916(4) 0.2369(4) 0.081(2) Uani 1 1 d .
H46A H 0.6400 0.2820 0.1941 0.097 Uiso 1 1 d R
H46B H 0.6829 0.2480 0.2378 0.097 Uiso 1 1 d R
C47 C 0.6011(5) 0.2942(5) 0.2816(4) 0.083(2) Uani 1 1 d .
C48 C 0.5710(7) 0.3541(6) 0.3003(6) 0.112(4) Uani 1 1 d .
H48 H 0.5926 0.3999 0.2867 0.134 Uiso 1 1 d R
C49 C 0.5108(8) 0.3530(9) 0.3382(10) 0.151(6) Uani 1 1 d .
H49 H 0.4857 0.3933 0.3481 0.181 Uiso 1 1 d R
C50 C 0.4797(9) 0.2952(14) 0.3615(10) 0.173(7) Uani 1 1 d .
H50 H 0.4423 0.3023 0.3924 0.208 Uiso 1 1 d R
C51 C 0.5040(9) 0.2280(15) 0.3428(11) 0.205(10) Uani 1 1 d .
H51 H 0.4806 0.1833 0.3575 0.246 Uiso 1 1 d R
C52 C 0.5663(7) 0.2259(9) 0.2994(8) 0.141(5) Uani 1 1 d .
H52 H 0.5829 0.1806 0.2820 0.169 Uiso 1 1 d R
C53 C 0.9589(4) 0.0983(4) 0.4324(3) 0.0642(17) Uani 1 1 d .
C54 C 0.9684(8) 0.0289(6) 0.3810(5) 0.130(5) Uani 1 1 d .
H54A H 0.9188 0.0023 0.3505 0.156 Uiso 1 1 d R
H54B H 0.9789 -0.0072 0.4008 0.156 Uiso 1 1 d R
H54C H 1.0142 0.0480 0.3593 0.156 Uiso 1 1 d R
C55 C 0.8949(8) 0.0653(12) 0.4723(9) 0.204(9) Uani 1 1 d .
H55A H 0.8907 0.1084 0.5069 0.245 Uiso 1 1 d R
H55B H 0.9132 0.0308 0.4896 0.245 Uiso 1 1 d R
H55C H 0.8417 0.0363 0.4465 0.245 Uiso 1 1 d R
C56 C 1.0454(6) 0.1443(5) 0.4712(5) 0.105(3) Uani 1 1 d .
H56A H 1.0855 0.1593 0.4437 0.126 Uiso 1 1 d R
H56B H 1.0610 0.1115 0.4923 0.126 Uiso 1 1 d R
H56C H 1.0431 0.1908 0.5029 0.126 Uiso 1 1 d R
C57 C 0.7309(4) 0.1249(3) 0.2965(4) 0.0606(16) Uani 1 1 d .
H57A H 0.6963 0.1508 0.3205 0.073 Uiso 1 1 d R
H57B H 0.7326 0.1335 0.2553 0.073 Uiso 1 1 d R
C58 C 0.6912(3) 0.0376(3) 0.2841(3) 0.0456(12) Uani 1 1 d .
C59 C 0.6419(3) 0.0098(3) 0.3270(3) 0.0466(12) Uani 1 1 d .
H59 H 0.6333 0.0467 0.3645 0.056 Uiso 1 1 d R
C60 C 0.6034(3) -0.0704(3) 0.3186(2) 0.0422(11) Uani 1 1 d .
C61 C 0.6185(3) -0.1235(3) 0.2640(2) 0.0401(11) Uani 1 1 d .
H61 H 0.5941 -0.1795 0.2558 0.048 Uiso 1 1 d R
C62 C 0.6678(3) -0.0985(3) 0.2205(2) 0.0379(11) Uani 1 1 d .
C63 C 0.7035(3) -0.0173(3) 0.2312(3) 0.0426(12) Uani 1 1 d .
C64 C 0.8327(4) 0.0219(4) 0.1912(3) 0.0616(16) Uani 1 1 d .
H64A H 0.8605 0.0691 0.2265 0.074 Uiso 1 1 d R
H64B H 0.8538 0.0278 0.1522 0.074 Uiso 1 1 d R
H64C H 0.8423 -0.0224 0.1995 0.074 Uiso 1 1 d R
C65 C 0.5476(4) -0.1012(4) 0.3643(3) 0.0627(16) Uani 1 1 d .
C66 C 0.5541(16) -0.0386(9) 0.4236(8) 0.270(15) Uani 1 1 d .
H66A H 0.5333 -0.0014 0.4126 0.324 Uiso 1 1 d R
H66B H 0.6100 -0.0120 0.4451 0.324 Uiso 1 1 d R
H66C H 0.5201 -0.0612 0.4518 0.324 Uiso 1 1 d R
C67 C 0.5744(12) -0.1610(11) 0.3849(8) 0.185(8) Uani 1 1 d .
H67A H 0.5446 -0.1723 0.4193 0.223 Uiso 1 1 d R
H67B H 0.6329 -0.1411 0.3996 0.223 Uiso 1 1 d R
H67C H 0.5611 -0.2086 0.3490 0.223 Uiso 1 1 d R
C68 C 0.4716(12) -0.1612(12) 0.3292(7) 0.250(14) Uani 1 1 d .
H68A H 0.4446 -0.1921 0.3553 0.301 Uiso 1 1 d R
H68B H 0.4809 -0.1954 0.2903 0.301 Uiso 1 1 d R
H68C H 0.4372 -0.1336 0.3186 0.301 Uiso 1 1 d R
C69 C 0.6832(3) -0.1565(3) 0.1633(2) 0.0447(12) Uani 1 1 d .
H69A H 0.6364 -0.2047 0.1512 0.054 Uiso 1 1 d R
H69B H 0.6900 -0.1354 0.1280 0.054 Uiso 1 1 d R
C70 C 0.7592(3) -0.1788(3) 0.1748(2) 0.0370(10) Uani 1 1 d .
C71 C 0.7823(3) -0.1868(3) 0.2335(2) 0.0405(11) Uani 1 1 d .
H71 H 0.7513 -0.1759 0.2684 0.049 Uiso 1 1 d R
C72 C 0.8499(3) -0.2084(3) 0.2442(2) 0.0398(11) Uani 1 1 d .
C73 C 0.8981(4) -0.2187(3) 0.1949(2) 0.0452(12) Uani 1 1 d .
H73 H 0.9464 -0.2326 0.2008 0.054 Uiso 1 1 d R
C74 C 0.8785(3) -0.2106(3) 0.1352(2) 0.0390(11) Uani 1 1 d .
C75 C 0.8069(3) -0.1935(3) 0.1259(2) 0.0341(10) Uani 1 1 d .
C76 C 0.7224(3) -0.2615(3) 0.0246(2) 0.0410(11) Uani 1 1 d .
H76A H 0.7104 -0.3006 0.0463 0.049 Uiso 1 1 d R
H76B H 0.6726 -0.2518 0.0145 0.049 Uiso 1 1 d R
C77 C 0.7565(3) -0.2892(3) -0.0355(2) 0.0384(11) Uani 1 1 d .
C78 C 0.7858(4) -0.3647(4) -0.1215(3) 0.0581(15) Uani 1 1 d .
H78 H 0.7851 -0.4139 -0.1513 0.070 Uiso 1 1 d R
C79 C 0.8213(4) -0.2893(3) -0.1182(3) 0.0493(13) Uani 1 1 d .
H79 H 0.8553 -0.2662 -0.1461 0.059 Uiso 1 1 d R
C80 C 0.6997(4) -0.4354(3) -0.0509(3) 0.0600(16) Uani 1 1 d .
H80A H 0.6496 -0.4302 -0.0354 0.072 Uiso 1 1 d R
H80B H 0.6865 -0.4815 -0.0882 0.072 Uiso 1 1 d R
C81 C 0.7506(4) -0.4468(3) 0.0008(3) 0.0604(16) Uani 1 1 d .
C82 C 0.7172(6) -0.4543(5) 0.0566(4) 0.088(2) Uani 1 1 d .
H82 H 0.6617 -0.4543 0.0609 0.105 Uiso 1 1 d R
C83 C 0.7644(9) -0.4627(6) 0.1060(5) 0.114(4) Uani 1 1 d .
H83 H 0.7424 -0.4652 0.1453 0.137 Uiso 1 1 d R
C84 C 0.8407(7) -0.4672(6) 0.0982(5) 0.100(3) Uani 1 1 d .
H84 H 0.8724 -0.4733 0.1323 0.120 Uiso 1 1 d R
C85 C 0.8727(6) -0.4614(5) 0.0416(5) 0.093(3) Uani 1 1 d .
H85 H 0.9266 -0.4655 0.0367 0.111 Uiso 1 1 d R
C86 C 0.8281(5) -0.4514(4) -0.0067(4) 0.0733(19) Uani 1 1 d .
H86 H 0.8511 -0.4466 -0.0452 0.088 Uiso 1 1 d R
C87 C 0.8700(4) -0.2268(3) 0.3060(3) 0.0554(15) Uani 1 1 d .
C88 C 0.8203(5) -0.1998(5) 0.3584(3) 0.073(2) Uani 1 1 d .
H88A H 0.7623 -0.2270 0.3431 0.087 Uiso 1 1 d R
H88B H 0.8322 -0.1438 0.3688 0.087 Uiso 1 1 d R
H88C H 0.8347 -0.2116 0.3963 0.087 Uiso 1 1 d R
C89 C 0.9625(5) -0.1856(5) 0.3322(3) 0.081(2) Uani 1 1 d .
H89A H 0.9771 -0.1293 0.3423 0.097 Uiso 1 1 d R
H89B H 0.9940 -0.2044 0.2999 0.097 Uiso 1 1 d R
H89C H 0.9744 -0.1979 0.3703 0.097 Uiso 1 1 d R
C90 C 0.8498(7) -0.3160(4) 0.2884(4) 0.098(3) Uani 1 1 d .
H90A H 0.8603 -0.3294 0.3263 0.118 Uiso 1 1 d R
H90B H 0.8834 -0.3329 0.2571 0.118 Uiso 1 1 d R
H90C H 0.7924 -0.3419 0.2707 0.118 Uiso 1 1 d R
C91 C 0.9310(3) -0.2236(4) 0.0821(3) 0.0483(13) Uani 1 1 d .
H91A H 0.9154 -0.2792 0.0594 0.058 Uiso 1 1 d R
H91B H 0.9224 -0.1965 0.0527 0.058 Uiso 1 1 d R
C92 C 1.0240(3) -0.1929(3) 0.1056(2) 0.0436(12) Uani 1 1 d .
C93 C 1.0626(4) -0.2423(3) 0.1185(3) 0.0507(13) Uani 1 1 d .
H93 H 1.0305 -0.2966 0.1122 0.061 Uiso 1 1 d R
C94 C 1.1475(4) -0.2160(3) 0.1405(3) 0.0511(13) Uani 1 1 d .
C95 C 1.1928(4) -0.1390(3) 0.1454(3) 0.0487(13) Uani 1 1 d .
H95 H 1.2517 -0.1195 0.1581 0.058 Uiso 1 1 d R
C96 C 1.1569(4) -0.0866(3) 0.1328(3) 0.0460(12) Uani 1 1 d .
C97 C 1.0721(3) -0.1146(3) 0.1140(2) 0.0424(12) Uani 1 1 d .
C98 C 1.0127(4) -0.0155(4) 0.1549(3) 0.0576(15) Uani 1 1 d .
H98A H 0.9717 -0.0482 0.1731 0.069 Uiso 1 1 d R
H98B H 0.9907 0.0199 0.1421 0.069 Uiso 1 1 d R
H98C H 1.0610 0.0146 0.1864 0.069 Uiso 1 1 d R
C99 C 1.1859(5) -0.2713(4) 0.1591(4) 0.0717(19) Uani 1 1 d .
C100 C 1.1405(9) -0.2984(8) 0.2121(7) 0.145(5) Uani 1 1 d .
H100A H 1.0862 -0.3356 0.1935 0.174 Uiso 1 1 d R
H100B H 1.1357 -0.2532 0.2440 0.174 Uiso 1 1 d R
H100C H 1.1709 -0.3229 0.2320 0.174 Uiso 1 1 d R
C101 C 1.1768(10) -0.3421(7) 0.0980(6) 0.157(6) Uani 1 1 d .
H101A H 1.2149 -0.3682 0.1041 0.189 Uiso 1 1 d R
H101B H 1.1880 -0.3230 0.0619 0.189 Uiso 1 1 d R
H101C H 1.1211 -0.3788 0.0899 0.189 Uiso 1 1 d R
C102 C 1.2776(6) -0.2306(7) 0.1862(7) 0.132(4) Uani 1 1 d .
H102A H 1.2857 -0.1804 0.2179 0.158 Uiso 1 1 d R
H102B H 1.3084 -0.2225 0.1515 0.158 Uiso 1 1 d R
H102C H 1.2967 -0.2630 0.2056 0.158 Uiso 1 1 d R
C103 C 0.7560(9) 0.1405(8) 0.0227(6) 0.123(4) Uani 1 1 d .
C104 C 0.7097(7) 0.1836(6) 0.0160(5) 0.099(3) Uani 1 1 d .
C105 C 0.6422(7) 0.1395(8) -0.0298(5) 0.127(5) Uani 1 1 d .
H105 H 0.6313 0.0841 -0.0508 0.152 Uiso 1 1 d R
C106 C 0.5902(10) 0.1942(11) -0.0387(8) 0.152(5) Uani 1 1 d .
H106 H 0.5430 0.1712 -0.0717 0.183 Uiso 1 1 d R
C107 C 0.6088(10) 0.2668(12) -0.0009(8) 0.148(5) Uani 1 1 d .
H107 H 0.5755 0.2979 -0.0058 0.177 Uiso 1 1 d R
C108 C 0.6776(10) 0.3016(8) 0.0462(7) 0.140(5) Uani 1 1 d .
H108 H 0.6936 0.3568 0.0702 0.168 Uiso 1 1 d R
C109 C 0.7259(6) 0.2627(5) 0.0566(5) 0.089(2) Uani 1 1 d .
H109 H 0.7698 0.2861 0.0923 0.107 Uiso 1 1 d R
C110 C 0.5038(7) 0.6020(6) 0.1404(6) 0.083(3) Uani 0.70 1 d P
C112 C 0.2717(16) 0.7581(14) 0.4640(12) 0.070(6) Uiso 0.30 1 d P
C113 C 0.0255(7) 0.5773(7) 0.3882(5) 0.075(3) Uiso 0.70 1 d P
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'
Cl Cl 0.1484 0.1585 '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'
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
O12 Cu2 O12 180.0 2_755 .
O12 Cu2 O11 99.11(16) 2_755 .
O12 Cu2 O11 80.89(16) . .
O12 Cu2 O11 80.90(16) 2_755 2_755
O12 Cu2 O11 99.10(16) . 2_755
O11 Cu2 O11 179.997(1) . 2_755
O12 Cu2 Cu1 40.10(11) 2_755 2_755
O12 Cu2 Cu1 139.90(11) . 2_755
O11 Cu2 Cu1 139.21(11) . 2_755
O11 Cu2 Cu1 40.79(11) 2_755 2_755
O12 Cu2 Cu1 139.90(11) 2_755 .
O12 Cu2 Cu1 40.10(11) . .
O11 Cu2 Cu1 40.79(11) . .
O11 Cu2 Cu1 139.21(11) 2_755 .
Cu1 Cu2 Cu1 179.999(1) 2_755 .
O12 Cu1 O11 81.39(16) . .
O12 Cu1 N5 162.92(17) . 2_755
O11 Cu1 N5 93.93(17) . 2_755
O12 Cu1 N3 94.72(16) . .
O11 Cu1 N3 160.72(16) . .
N5 Cu1 N3 94.85(17) 2_755 .
O12 Cu1 Cu2 40.29(11) . .
O11 Cu1 Cu2 41.10(11) . .
N5 Cu1 Cu2 132.83(12) 2_755 .
N3 Cu1 Cu2 132.28(12) . .
O7A Cl1 O7B 54.5(14) . .
O7A Cl1 O8 116.0(11) . .
O7B Cl1 O8 128.4(12) . .
O7A Cl1 O9 52.5(13) . .
O7B Cl1 O9 104.1(17) . .
O8 Cl1 O9 99.9(10) . .
O7A Cl1 O10 130.2(12) . .
O7B Cl1 O10 109.3(10) . .
O8 Cl1 O10 109.5(6) . .
O9 Cl1 O10 101.7(10) . .
O7A Cl1 O13 107.3(16) . .
O7B Cl1 O13 58.6(15) . .
O8 Cl1 O13 85.3(15) . .
O9 Cl1 O13 159.4(14) . .
O10 Cl1 O13 95.2(10) . .
Cl5C Cl5A Cl5B 151.8 . .
Cl5C Cl5A C111 80.0 . .
Cl5B Cl5A C111 72.4 . .
Cl5A Cl5B Cl5C 13.0 . .
Cl5A Cl5B C111 83.4 . .
Cl5C Cl5B C111 70.8 . .
Cl5A Cl5B Cl7B 102.7 . .
Cl5C Cl5B Cl7B 91.0 . .
C111 Cl5B Cl7B 23.6 . .
Cl5A Cl5C Cl5B 15.2 . .
Cl5A Cl5C C111 79.7 . .
Cl5B Cl5C C111 64.8 . .
Cl5A Cl5C Cl6 124.7 . .
Cl5B Cl5C Cl6 109.7 . .
C111 Cl5C Cl6 49.4 . .
C111 Cl6 Cl5C 45.2 . .
Cl7C Cl7A Cl7D 167.5 . .
Cl7C Cl7A Cl7B 91.7 . .
Cl7D Cl7A Cl7B 75.8 . .
Cl7C Cl7A C111 104.2 . .
Cl7D Cl7A C111 66.2 . .
Cl7B Cl7A C111 40.2 . .
Cl7A Cl7B C111 100.0 . .
Cl7A Cl7B Cl7D 32.7 . .
C111 Cl7B Cl7D 87.9 . .
Cl7A Cl7B Cl7C 27.5 . .
C111 Cl7B Cl7C 108.1 . .
Cl7D Cl7B Cl7C 60.2 . .
Cl7A Cl7B Cl5B 92.4 . .
C111 Cl7B Cl5B 35.6 . .
Cl7D Cl7B Cl5B 100.0 . .
Cl7C Cl7B Cl5B 85.3 . .
Cl7A Cl7C Cl7D 6.5 . .
Cl7A Cl7C Cl7B 60.8 . .
Cl7D Cl7C Cl7B 54.3 . .
Cl7A Cl7C C111 58.7 . .
Cl7D Cl7C C111 53.8 . .
Cl7B Cl7C C111 33.3 . .
Cl7A Cl7D Cl7B 71.5 . .
Cl7A Cl7D Cl7C 6.0 . .
Cl7B Cl7D Cl7C 65.5 . .
Cl7A Cl7D C111 92.1 . .
Cl7B Cl7D C111 45.7 . .
Cl7C Cl7D C111 87.5 . .
Cl7B C111 Cl7D 46.5 . .
Cl7B C111 Cl5B 120.7 . .
Cl7D C111 Cl5B 124.8 . .
Cl7B C111 Cl5A 138.9 . .
Cl7D C111 Cl5A 120.9 . .
Cl5B C111 Cl5A 24.2 . .
Cl7B C111 Cl5C 150.8 . .
Cl7D C111 Cl5C 115.2 . .
Cl5B C111 Cl5C 44.4 . .
Cl5A C111 Cl5C 20.3 . .
Cl7B C111 Cl7A 39.8 . .
Cl7D C111 Cl7A 21.7 . .
Cl5B C111 Cl7A 107.3 . .
Cl5A C111 Cl7A 111.2 . .
Cl5C C111 Cl7A 113.6 . .
Cl7B C111 Cl6 114.8 . .
Cl7D C111 Cl6 93.6 . .
Cl5B C111 Cl6 124.5 . .
Cl5A C111 Cl6 104.1 . .
Cl5C C111 Cl6 85.4 . .
Cl7A C111 Cl6 115.3 . .
Cl7B C111 Cl7C 38.6 . .
Cl7D C111 Cl7C 38.7 . .
Cl5B C111 Cl7C 94.3 . .
Cl5A C111 Cl7C 103.9 . .
Cl5C C111 Cl7C 112.3 . .
Cl7A C111 Cl7C 17.1 . .
Cl6 C111 Cl7C 132.3 . .
Cl12 Cl11 C113 65.9(8) . .
Cl12 Cl11 Cl17 113.4(9) . .
C113 Cl11 Cl17 54.5(5) . .
Cl11 Cl12 C113 75.4(8) . .
Cl11 Cl12 Cl13 137.9(9) . .
C113 Cl12 Cl13 63.8(6) . .
C113 Cl13 Cl12 52.1(5) . .
C113 Cl13 Cl14 55.2(6) . .
Cl12 Cl13 Cl14 93.7(7) . .
Cl15 Cl14 C113 70(2) . .
Cl15 Cl14 Cl16 20.3(18) . .
C113 Cl14 Cl16 50.7(6) . .
Cl15 Cl14 Cl13 128(2) . .
C113 Cl14 Cl13 58.0(7) . .
Cl16 Cl14 Cl13 108.5(9) . .
Cl14 Cl15 Cl16 148(3) . .
Cl14 Cl15 C113 87(2) . .
Cl16 Cl15 C113 63.2(10) . .
Cl14 Cl15 Cl17 136(3) . .
Cl16 Cl15 Cl17 13.0(7) . .
C113 Cl15 Cl17 52.8(8) . .
Cl17 Cl16 Cl15 151.2(15) . .
Cl17 Cl16 C113 84.1(11) . .
Cl15 Cl16 C113 71.8(12) . .
Cl17 Cl16 Cl14 140.2(14) . .
Cl15 Cl16 Cl14 11.4(10) . .
C113 Cl16 Cl14 61.1(11) . .
Cl16 Cl17 C113 60.8(9) . .
Cl16 Cl17 Cl11 108.1(10) . .
C113 Cl17 Cl11 51.1(5) . .
Cl16 Cl17 Cl15 15.7(9) . .
C113 Cl17 Cl15 48.1(6) . .
Cl11 Cl17 Cl15 92.8(5) . .
C7 O1 C8 114.7(4) . .
C29 O2 C30 116.4(4) . .
C41 O3 C42 113.4(3) . .
C63 O6 C64 116.2(4) . .
C75 O5 C76 113.7(3) . .
C97 O4 C98 113.4(4) . .
O7A O9 Cl1 59.0(10) . .
O9 O7A O7B 129.0(18) . .
O9 O7A Cl1 68.5(12) . .
O7B O7A Cl1 65.3(13) . .
O7A O7B Cl1 60.1(10) . .
O7A O7B O13 117(2) . .
Cl1 O7B O13 64.2(13) . .
O7B O13 Cl1 57.2(10) . .
Cu1 O11 Cu2 98.11(18) . .
Cu1 O11 H7A 125.6 . .
Cu2 O11 H7A 124.5 . .
Cu1 O12 Cu2 99.61(17) . .
Cu1 O12 H7B 126.0 . .
Cu2 O12 H7B 121.7 . .
C9 N3 C10 106.8(4) . .
C9 N3 Cu1 124.3(3) . .
C10 N3 Cu1 128.6(3) . .
C9 N2 C11 107.4(4) . .
C9 N2 C12 128.0(5) . .
C11 N2 C12 124.6(5) . .
C43 N1 C44 104.7(6) . .
C43 N4 C45 106.7(6) . .
C43 N4 C46 126.4(5) . .
C45 N4 C46 126.9(6) . .
C77 N5 C79 106.2(4) . .
C77 N5 Cu1 124.8(3) . 2_755
C79 N5 Cu1 129.0(4) . 2_755
C77 N6 C78 106.8(4) . .
C77 N6 C80 126.8(5) . .
C78 N6 C80 126.3(5) . .
C96 C1 C2 115.2(5) . .
C96 C1 H1A 106.2 . .
C2 C1 H1A 109.5 . .
C96 C1 H1B 107.3 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 109.5 . .
C3 C2 C7 117.7(5) . .
C3 C2 C1 121.8(5) . .
C7 C2 C1 120.5(5) . .
C2 C3 C4 122.0(5) . .
C2 C3 H3 119.8 . .
C4 C3 H3 118.2 . .
C5 C4 C3 117.8(5) . .
C5 C4 C19 122.8(5) . .
C3 C4 C19 119.3(6) . .
C4 C5 C6 121.8(5) . .
C4 C5 H5 120.3 . .
C6 C5 H5 117.9 . .
C7 C6 C5 118.3(5) . .
C7 C6 C23 120.2(4) . .
C5 C6 C23 121.6(5) . .
C6 C7 C2 122.2(5) . .
C6 C7 O1 118.9(4) . .
C2 C7 O1 118.9(4) . .
O1 C8 C9 108.2(4) . .
O1 C8 H8A 109.8 . .
C9 C8 H8A 110.3 . .
O1 C8 H8B 109.3 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 109.5 . .
N3 C9 N2 110.1(4) . .
N3 C9 C8 123.1(4) . .
N2 C9 C8 126.8(4) . .
C11 C10 N3 108.9(4) . .
C11 C10 H10 131.3 . .
N3 C10 H10 119.9 . .
C10 C11 N2 106.8(5) . .
C10 C11 H11 133.2 . .
N2 C11 H11 119.9 . .
N2 C12 C13 111.7(5) . .
N2 C12 H12A 109.8 . .
C13 C12 H12A 108.8 . .
N2 C12 H12B 109.0 . .
C13 C12 H12B 108.0 . .
H12A C12 H12B 109.5 . .
C14 C13 C18 117.8(6) . .
C14 C13 C12 120.9(6) . .
C18 C13 C12 121.4(5) . .
C15 C14 C13 120.8(7) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.8 . .
C14 C15 C16 121.5(6) . .
C14 C15 H15 120.4 . .
C16 C15 H15 118.2 . .
C17 C16 C15 118.1(7) . .
C17 C16 H16 121.8 . .
C15 C16 H16 120.1 . .
C18 C17 C16 120.3(8) . .
C18 C17 H17 119.6 . .
C16 C17 H17 120.0 . .
C17 C18 C13 121.5(6) . .
C17 C18 H18 118.4 . .
C13 C18 H18 120.0 . .
C21 C19 C20 109.8(8) . .
C21 C19 C22 109.2(8) . .
C20 C19 C22 107.3(8) . .
C21 C19 C4 108.2(5) . .
C20 C19 C4 110.0(6) . .
C22 C19 C4 112.4(6) . .
C19 C20 H20A 108.7 . .
C19 C20 H20B 110.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.1 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.8 . .
C19 C21 H21B 110.3 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 108.3 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 110.5 . .
C19 C22 H22B 108.8 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.1 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C6 115.3(4) . .
C24 C23 H23A 106.8 . .
C6 C23 H23A 109.7 . .
C24 C23 H23B 106.0 . .
C6 C23 H23B 109.4 . .
H23A C23 H23B 109.5 . .
C29 C24 C25 118.1(5) . .
C29 C24 C23 121.4(5) . .
C25 C24 C23 120.5(5) . .
C26 C25 C24 122.7(5) . .
C26 C25 H25 117.7 . .
C24 C25 H25 119.6 . .
C27 C26 C25 117.0(5) . .
C27 C26 C31 120.6(5) . .
C25 C26 C31 122.5(6) . .
C28 C27 C26 122.9(5) . .
C28 C27 H27 117.3 . .
C26 C27 H27 119.8 . .
C27 C28 C29 118.0(5) . .
C27 C28 C35 120.4(5) . .
C29 C28 C35 121.6(5) . .
C24 C29 O2 119.3(5) . .
C24 C29 C28 121.4(5) . .
O2 C29 C28 119.0(5) . .
O2 C30 H30A 109.6 . .
O2 C30 H30B 109.4 . .
H30A C30 H30B 109.5 . .
O2 C30 H30C 109.3 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 C31 C26 108.7(8) . .
C34 C31 C33 113.4(10) . .
C26 C31 C33 112.0(6) . .
C34 C31 C32 106.2(11) . .
C26 C31 C32 109.4(8) . .
C33 C31 C32 106.8(9) . .
C31 C32 H32A 111.7 . .
C31 C32 H32B 108.0 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 108.7 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 110.0 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 108.9 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 111.6 . .
C31 C34 H34B 109.0 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 107.8 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C28 C35 C36 112.6(4) . .
C28 C35 H35A 109.0 . .
C36 C35 H35A 108.3 . .
C28 C35 H35B 109.4 . .
C36 C35 H35B 108.1 . .
H35A C35 H35B 109.5 . .
C41 C36 C37 118.7(5) . .
C41 C36 C35 120.6(4) . .
C37 C36 C35 120.7(5) . .
C36 C37 C38 122.1(5) . .
C36 C37 H37 119.4 . .
C38 C37 H37 118.5 . .
C39 C38 C37 116.7(5) . .
C39 C38 C53 121.2(5) . .
C37 C38 C53 122.0(5) . .
C40 C39 C38 122.7(5) . .
C40 C39 H39 116.5 . .
C38 C39 H39 120.8 . .
C39 C40 C41 118.1(5) . .
C39 C40 C57 121.8(5) . .
C41 C40 C57 120.1(5) . .
C36 C41 C40 121.6(4) . .
C36 C41 O3 120.0(4) . .
C40 C41 O3 118.3(4) . .
O3 C42 C43 109.1(4) . .
O3 C42 H42A 108.6 . .
C43 C42 H42A 109.6 . .
O3 C42 H42B 109.6 . .
C43 C42 H42B 110.5 . .
H42A C42 H42B 109.5 . .
N1 C43 N4 110.9(5) . .
N1 C43 C42 124.2(5) . .
N4 C43 C42 124.9(5) . .
C45 C44 N1 111.4(6) . .
C45 C44 H44 127.8 . .
N1 C44 H44 120.6 . .
C44 C45 N4 106.3(6) . .
C44 C45 H45 134.0 . .
N4 C45 H45 119.6 . .
N4 C46 C47 113.0(7) . .
N4 C46 H46A 109.8 . .
C47 C46 H46A 108.5 . .
N4 C46 H46B 109.1 . .
C47 C46 H46B 106.9 . .
H46A C46 H46B 109.5 . .
C48 C47 C52 119.4(12) . .
C48 C47 C46 124.1(10) . .
C52 C47 C46 116.3(9) . .
C49 C48 C47 122.6(13) . .
C49 C48 H48 117.4 . .
C47 C48 H48 120.0 . .
C50 C49 C48 122.4(17) . .
C50 C49 H49 115.1 . .
C48 C49 H49 122.5 . .
C49 C50 C51 119.7(19) . .
C49 C50 H50 116.8 . .
C51 C50 H50 123.5 . .
C50 C51 C52 119.0(16) . .
C50 C51 H51 122.0 . .
C52 C51 H51 119.0 . .
C47 C52 C51 116.6(14) . .
C47 C52 H52 119.7 . .
C51 C52 H52 123.7 . .
C54 C53 C38 107.9(6) . .
C54 C53 C55 107.6(11) . .
C38 C53 C55 109.8(7) . .
C54 C53 C56 105.4(8) . .
C38 C53 C56 112.6(5) . .
C55 C53 C56 113.2(9) . .
C53 C54 H54A 110.0 . .
C53 C54 H54B 109.4 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.1 . .
H54A C54 H54C 109.4 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 108.8 . .
C53 C55 H55B 108.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 111.1 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 111.1 . .
C53 C56 H56B 108.9 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 108.4 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C40 113.1(5) . .
C58 C57 H57A 107.8 . .
C40 C57 H57A 109.8 . .
C58 C57 H57B 107.2 . .
C40 C57 H57B 109.4 . .
H57A C57 H57B 109.5 . .
C63 C58 C59 118.1(5) . .
C63 C58 C57 121.7(6) . .
C59 C58 C57 120.1(6) . .
C58 C59 C60 123.1(5) . .
C58 C59 H59 119.7 . .
C60 C59 H59 117.1 . .
C59 C60 C61 116.2(5) . .
C59 C60 C65 123.4(5) . .
C61 C60 C65 120.4(5) . .
C62 C61 C60 122.7(5) . .
C62 C61 H61 117.4 . .
C60 C61 H61 119.9 . .
C61 C62 C63 118.3(5) . .
C61 C62 C69 121.2(5) . .
C63 C62 C69 120.5(5) . .
C58 C63 O6 119.3(5) . .
C58 C63 C62 121.6(5) . .
O6 C63 C62 118.8(5) . .
O6 C64 H64A 109.5 . .
O6 C64 H64B 109.6 . .
H64A C64 H64B 109.5 . .
O6 C64 H64C 109.3 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C68 C65 C66 125.0(14) . .
C68 C65 C67 91.3(14) . .
C66 C65 C67 105.0(13) . .
C68 C65 C60 110.8(7) . .
C66 C65 C60 111.5(8) . .
C67 C65 C60 110.6(6) . .
C65 C66 H66A 107.2 . .
C65 C66 H66B 112.7 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 108.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 108.5 . .
C65 C67 H67B 111.0 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 108.9 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 110.7 . .
C65 C68 H68B 111.5 . .
H68A C68 H68B 109.5 . .
C65 C68 H68C 106.1 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C62 C69 C70 114.7(4) . .
C62 C69 H69A 108.7 . .
C70 C69 H69A 106.5 . .
C62 C69 H69B 109.8 . .
C70 C69 H69B 107.5 . .
H69A C69 H69B 109.5 . .
C75 C70 C71 117.7(4) . .
C75 C70 C69 120.4(4) . .
C71 C70 C69 121.9(5) . .
C72 C71 C70 122.5(5) . .
C72 C71 H71 117.9 . .
C70 C71 H71 119.6 . .
C71 C72 C73 117.7(4) . .
C71 C72 C87 122.7(5) . .
C73 C72 C87 119.5(5) . .
C72 C73 C74 122.4(5) . .
C72 C73 H73 120.3 . .
C74 C73 H73 117.3 . .
C75 C74 C73 117.3(5) . .
C75 C74 C91 121.3(4) . .
C73 C74 C91 121.3(5) . .
C74 C75 C70 122.2(4) . .
C74 C75 O5 119.3(4) . .
C70 C75 O5 118.5(4) . .
O5 C76 C77 109.0(4) . .
O5 C76 H76A 109.3 . .
C77 C76 H76A 110.2 . .
O5 C76 H76B 109.1 . .
C77 C76 H76B 109.7 . .
H76A C76 H76B 109.5 . .
N5 C77 N6 110.3(4) . .
N5 C77 C76 124.0(4) . .
N6 C77 C76 125.7(5) . .
C79 C78 N6 107.1(5) . .
C79 C78 H78 133.4 . .
N6 C78 H78 119.4 . .
C78 C79 N5 109.5(5) . .
C78 C79 H79 130.8 . .
N5 C79 H79 119.7 . .
N6 C80 C81 112.5(5) . .
N6 C80 H80A 109.5 . .
C81 C80 H80A 108.5 . .
N6 C80 H80B 108.9 . .
C81 C80 H80B 108.0 . .
H80A C80 H80B 109.5 . .
C86 C81 C82 119.8(7) . .
C86 C81 C80 121.3(6) . .
C82 C81 C80 118.9(7) . .
C81 C82 C83 119.8(9) . .
C81 C82 H82 120.1 . .
C83 C82 H82 120.1 . .
C84 C83 C82 120.0(9) . .
C84 C83 H83 120.1 . .
C82 C83 H83 119.8 . .
C83 C84 C85 119.5(9) . .
C83 C84 H84 119.4 . .
C85 C84 H84 121.1 . .
C86 C85 C84 121.2(9) . .
C86 C85 H85 120.5 . .
C84 C85 H85 118.3 . .
C81 C86 C85 119.6(8) . .
C81 C86 H86 119.8 . .
C85 C86 H86 120.5 . .
C88 C87 C90 109.6(6) . .
C88 C87 C89 108.4(6) . .
C90 C87 C89 108.8(6) . .
C88 C87 C72 112.1(5) . .
C90 C87 C72 107.9(5) . .
C89 C87 C72 110.1(5) . .
C87 C88 H88A 109.1 . .
C87 C88 H88B 109.4 . .
H88A C88 H88B 109.4 . .
C87 C88 H88C 109.9 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 110.3 . .
C87 C89 H89B 108.7 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.4 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.8 . .
C87 C90 H90B 109.9 . .
H90A C90 H90B 109.5 . .
C87 C90 H90C 108.8 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C74 C91 C92 114.0(4) . .
C74 C91 H91A 109.5 . .
C92 C91 H91A 107.5 . .
C74 C91 H91B 109.1 . .
C92 C91 H91B 107.1 . .
H91A C91 H91B 109.5 . .
C93 C92 C97 118.3(5) . .
C93 C92 C91 120.7(5) . .
C97 C92 C91 121.0(5) . .
C92 C93 C94 122.2(5) . .
C92 C93 H93 119.3 . .
C94 C93 H93 118.4 . .
C95 C94 C93 117.0(5) . .
C95 C94 C99 122.9(6) . .
C93 C94 C99 120.1(6) . .
C94 C95 C96 123.0(5) . .
C94 C95 H95 119.7 . .
C96 C95 H95 117.3 . .
C97 C96 C95 117.5(5) . .
C97 C96 C1 121.3(5) . .
C95 C96 C1 121.2(5) . .
C96 C97 O4 119.4(5) . .
C96 C97 C92 121.8(5) . .
O4 C97 C92 118.7(5) . .
O4 C98 H98A 109.3 . .
O4 C98 H98B 109.3 . .
H98A C98 H98B 109.5 . .
O4 C98 H98C 109.8 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C102 C99 C94 112.5(6) . .
C102 C99 C100 107.5(9) . .
C94 C99 C100 108.1(6) . .
C102 C99 C101 108.6(9) . .
C94 C99 C101 108.4(6) . .
C100 C99 C101 111.8(10) . .
C99 C100 H100A 109.3 . .
C99 C100 H100B 108.9 . .
H100A C100 H100B 109.5 . .
C99 C100 H100C 110.2 . .
H100A C100 H100C 109.5 . .
H100B C100 H100C 109.5 . .
C99 C101 H101A 110.2 . .
C99 C101 H101B 109.1 . .
H101A C101 H101B 109.5 . .
C99 C101 H101C 109.1 . .
H101A C101 H101C 109.5 . .
H101B C101 H101C 109.5 . .
C99 C102 H102A 109.6 . .
C99 C102 H102B 108.7 . .
H102A C102 H102B 109.5 . .
C99 C102 H102C 110.1 . .
H102A C102 H102C 109.5 . .
H102B C102 H102C 109.5 . .
N7 C103 C104 164(2) . .
C103 C104 C105 111.0(12) . .
C103 C104 C109 123.0(11) . .
C105 C104 C109 125.7(11) . .
C104 C105 C106 109.6(12) . .
C104 C105 H105 120.9 . .
C106 C105 H105 129.6 . .
C107 C106 C105 121.5(15) . .
C107 C106 H106 120.5 . .
C105 C106 H106 117.9 . .
C106 C107 C108 121.3(15) . .
C106 C107 H107 120.3 . .
C108 C107 H107 118.3 . .
C109 C108 C107 122.2(12) . .
C109 C108 H108 117.9 . .
C107 C108 H108 119.7 . .
C108 C109 C104 119.2(10) . .
C108 C109 H109 120.7 . .
C104 C109 H109 120.0 . .
Cl4 C110 Cl3 109.3(7) . .
Cl4 C110 Cl2 109.6(6) . .
Cl3 C110 Cl2 110.2(7) . .
Cl10 C112 Cl8 116.3(16) . .
Cl10 C112 Cl9 105.3(14) . .
Cl8 C112 Cl9 107.4(15) . .
Cl16 C113 Cl12 129.7(10) . .
Cl16 C113 Cl15 44.9(10) . .
Cl12 C113 Cl15 125.6(10) . .
Cl16 C113 Cl11 106.5(13) . .
Cl12 C113 Cl11 38.6(5) . .
Cl15 C113 Cl11 135.7(11) . .
Cl16 C113 Cl14 68.2(13) . .
Cl12 C113 Cl14 110.9(10) . .
Cl15 C113 Cl14 23.5(9) . .
Cl11 C113 Cl14 137.5(10) . .
Cl16 C113 Cl17 35.1(11) . .
Cl12 C113 Cl17 107.6(8) . .
Cl15 C113 Cl17 79.1(10) . .
Cl11 C113 Cl17 74.4(6) . .
Cl14 C113 Cl17 101.3(8) . .
Cl16 C113 Cl13 134.5(14) . .
Cl12 C113 Cl13 64.1(7) . .
Cl15 C113 Cl13 90.3(10) . .
Cl11 C113 Cl13 102.1(7) . .
Cl14 C113 Cl13 66.8(8) . .
Cl17 C113 Cl13 158.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O12 1.915(4) 2_755
Cu2 O12 1.915(4) .
Cu2 O11 1.939(4) .
Cu2 O11 1.939(4) 2_755
Cu2 Cu1 2.9195(6) 2_755
Cu2 Cu1 2.9196(6) .
Cu1 O12 1.907(4) .
Cu1 O11 1.927(4) .
Cu1 N5 1.975(4) 2_755
Cu1 N3 1.992(4) .
Cl1 O7A 1.288(15) .
Cl1 O7B 1.350(14) .
Cl1 O8 1.390(9) .
Cl1 O9 1.399(13) .
Cl1 O10 1.409(7) .
Cl1 O13 1.45(2) .
Cl2 C110 1.806(11) .
Cl3 C110 1.760(14) .
Cl4 C110 1.742(12) .
Cl5A Cl5C 0.6158(13) .
Cl5A Cl5B 0.7202(16) .
Cl5A C111 1.745(4) .
Cl5B Cl5C 1.296(3) .
Cl5B C111 1.675(4) .
Cl5B Cl7B 2.470(5) .
Cl5C C111 1.747(4) .
Cl5C Cl6 2.455(5) .
Cl6 C111 1.870(4) .
Cl7A Cl7C 0.6050(13) .
Cl7A Cl7D 0.6505(14) .
Cl7A Cl7B 1.142(2) .
Cl7A C111 1.758(4) .
Cl7B C111 1.152(2) .
Cl7B Cl7D 1.168(3) .
Cl7B Cl7C 1.308(3) .
Cl7C Cl7D 1.248(3) .
Cl7C C111 1.994(4) .
Cl7D C111 1.610(3) .
Cl8 C112 1.63(3) .
Cl9 C112 1.92(3) .
Cl10 C112 1.60(3) .
Cl11 Cl12 1.129(13) .
Cl11 C113 1.749(15) .
Cl11 Cl17 2.166(15) .
Cl12 C113 1.651(13) .
Cl12 Cl13 1.880(17) .
Cl13 C113 1.877(16) .
Cl13 Cl14 2.03(2) .
Cl14 Cl15 0.73(2) .
Cl14 C113 1.817(18) .
Cl14 Cl16 1.93(3) .
Cl15 Cl16 1.27(3) .
Cl15 C113 1.710(19) .
Cl15 Cl17 2.26(2) .
Cl16 Cl17 1.06(3) .
Cl16 C113 1.607(17) .
Cl17 C113 1.832(13) .
O1 C7 1.403(6) .
O1 C8 1.428(6) .
O2 C29 1.391(6) .
O2 C30 1.427(7) .
O3 C41 1.405(6) .
O3 C42 1.441(6) .
O6 C63 1.392(6) .
O6 C64 1.424(7) .
O5 C75 1.396(5) .
O5 C76 1.437(6) .
O4 C97 1.393(6) .
O4 C98 1.439(7) .
O9 O7A 1.19(3) .
O7A O7B 1.21(3) .
O7B O13 1.37(3) .
O11 H7A 1.0847 .
O12 H7B 0.9240 .
N3 C9 1.323(6) .
N3 C10 1.377(6) .
N2 C9 1.347(6) .
N2 C11 1.377(7) .
N2 C12 1.474(7) .
N1 C43 1.327(7) .
N1 C44 1.361(9) .
N4 C43 1.361(7) .
N4 C45 1.362(9) .
N4 C46 1.450(9) .
N5 C77 1.329(6) .
N5 C79 1.372(7) .
N5 Cu1 1.975(4) 2_755
N6 C77 1.348(7) .
N6 C78 1.376(8) .
N6 C80 1.469(7) .
N7 C103 1.042(17) .
C1 C96 1.513(8) .
C1 C2 1.522(7) .
C1 H1A 0.9596 .
C1 H1B 0.9598 .
C2 C3 1.387(7) .
C2 C7 1.388(7) .
C3 C4 1.399(8) .
C3 H3 0.9599 .
C4 C5 1.387(8) .
C4 C19 1.538(8) .
C5 C6 1.387(7) .
C5 H5 0.9600 .
C6 C7 1.384(7) .
C6 C23 1.532(8) .
C8 C9 1.485(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C10 C11 1.344(8) .
C10 H10 0.9600 .
C11 H11 0.9599 .
C12 C13 1.501(9) .
C12 H12A 0.9601 .
C12 H12B 0.9600 .
C13 C14 1.386(8) .
C13 C18 1.390(9) .
C14 C15 1.356(11) .
C14 H14 0.9598 .
C15 C16 1.397(12) .
C15 H15 0.9602 .
C16 C17 1.377(11) .
C16 H16 0.9603 .
C17 C18 1.375(10) .
C17 H17 0.9599 .
C18 H18 0.9601 .
C19 C21 1.501(11) .
C19 C20 1.512(13) .
C19 C22 1.527(12) .
C20 H20A 0.9600 .
C20 H20B 0.9601 .
C20 H20C 0.9599 .
C21 H21A 0.9599 .
C21 H21B 0.9600 .
C21 H21C 0.9601 .
C22 H22A 0.9601 .
C22 H22B 0.9600 .
C22 H22C 0.9597 .
C23 C24 1.495(8) .
C23 H23A 0.9599 .
C23 H23B 0.9599 .
C24 C29 1.387(8) .
C24 C25 1.395(7) .
C25 C26 1.394(8) .
C25 H25 0.9601 .
C26 C27 1.391(8) .
C26 C31 1.527(8) .
C27 C28 1.386(8) .
C27 H27 0.9600 .
C28 C29 1.405(8) .
C28 C35 1.505(8) .
C30 H30A 0.9600 .
C30 H30B 0.9602 .
C30 H30C 0.9597 .
C31 C34 1.507(16) .
C31 C33 1.533(12) .
C31 C32 1.560(15) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9602 .
C33 H33A 0.9599 .
C33 H33B 0.9602 .
C33 H33C 0.9596 .
C34 H34A 0.9597 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.529(7) .
C35 H35A 0.9600 .
C35 H35B 0.9602 .
C36 C41 1.372(7) .
C36 C37 1.377(7) .
C37 C38 1.402(8) .
C37 H37 0.9600 .
C38 C39 1.390(8) .
C38 C53 1.515(7) .
C39 C40 1.374(7) .
C39 H39 0.9600 .
C40 C41 1.394(7) .
C40 C57 1.530(7) .
C42 C43 1.463(7) .
C42 H42A 0.9602 .
C42 H42B 0.9600 .
C44 C45 1.333(12) .
C44 H44 0.9600 .
C45 H45 0.9599 .
C46 C47 1.506(13) .
C46 H46A 0.9601 .
C46 H46B 0.9602 .
C47 C48 1.347(12) .
C47 C52 1.405(15) .
C48 C49 1.35(2) .
C48 H48 0.9600 .
C49 C50 1.30(2) .
C49 H49 0.9598 .
C50 C51 1.41(3) .
C50 H50 0.9600 .
C51 C52 1.46(2) .
C51 H51 0.9601 .
C52 H52 0.9600 .
C53 C54 1.513(12) .
C53 C55 1.518(13) .
C53 C56 1.532(10) .
C54 H54A 0.9601 .
C54 H54B 0.9599 .
C54 H54C 0.9601 .
C55 H55A 0.9600 .
C55 H55B 0.9599 .
C55 H55C 0.9601 .
C56 H56A 0.9598 .
C56 H56B 0.9601 .
C56 H56C 0.9599 .
C57 C58 1.501(8) .
C57 H57A 0.9598 .
C57 H57B 0.9600 .
C58 C63 1.383(8) .
C58 C59 1.390(8) .
C59 C60 1.394(8) .
C59 H59 0.9598 .
C60 C61 1.409(7) .
C60 C65 1.520(8) .
C61 C62 1.382(7) .
C61 H61 0.9601 .
C62 C63 1.396(7) .
C62 C69 1.496(7) .
C64 H64A 0.9600 .
C64 H64B 0.9603 .
C64 H64C 0.9598 .
C65 C68 1.436(16) .
C65 C66 1.452(15) .
C65 C67 1.509(15) .
C66 H66A 0.9600 .
C66 H66B 0.9599 .
C66 H66C 0.9599 .
C67 H67A 0.9601 .
C67 H67B 0.9600 .
C67 H67C 0.9602 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9598 .
C69 C70 1.524(7) .
C69 H69A 0.9600 .
C69 H69B 0.9599 .
C70 C75 1.389(7) .
C70 C71 1.393(7) .
C71 C72 1.376(7) .
C71 H71 0.9599 .
C72 C73 1.389(8) .
C72 C87 1.543(7) .
C73 C74 1.399(7) .
C73 H73 0.9600 .
C74 C75 1.386(7) .
C74 C91 1.510(7) .
C76 C77 1.481(7) .
C76 H76A 0.9600 .
C76 H76B 0.9597 .
C78 C79 1.333(9) .
C78 H78 0.9602 .
C79 H79 0.9597 .
C80 C81 1.509(9) .
C80 H80A 0.9598 .
C80 H80B 0.9601 .
C81 C86 1.372(10) .
C81 C82 1.392(10) .
C82 C83 1.403(13) .
C82 H82 0.9598 .
C83 C84 1.354(15) .
C83 H83 0.9599 .
C84 C85 1.392(14) .
C84 H84 0.9599 .
C85 C86 1.374(11) .
C85 H85 0.9602 .
C86 H86 0.9602 .
C87 C88 1.520(9) .
C87 C90 1.525(9) .
C87 C89 1.535(10) .
C88 H88A 0.9602 .
C88 H88B 0.9600 .
C88 H88C 0.9599 .
C89 H89A 0.9601 .
C89 H89B 0.9601 .
C89 H89C 0.9599 .
C90 H90A 0.9599 .
C90 H90B 0.9601 .
C90 H90C 0.9599 .
C91 C92 1.528(8) .
C91 H91A 0.9598 .
C91 H91B 0.9599 .
C92 C93 1.379(8) .
C92 C97 1.395(8) .
C93 C94 1.401(8) .
C93 H93 0.9600 .
C94 C95 1.378(8) .
C94 C99 1.527(8) .
C95 C96 1.398(8) .
C95 H95 0.9600 .
C96 C97 1.383(8) .
C98 H98A 0.9601 .
C98 H98B 0.9599 .
C98 H98C 0.9601 .
C99 C102 1.526(12) .
C99 C100 1.540(14) .
C99 C101 1.551(13) .
C100 H100A 0.9602 .
C100 H100B 0.9599 .
C100 H100C 0.9602 .
C101 H101A 0.9600 .
C101 H101B 0.9599 .
C101 H101C 0.9600 .
C102 H102A 0.9600 .
C102 H102B 0.9599 .
C102 H102C 0.9601 .
C103 C104 1.330(16) .
C104 C105 1.368(14) .
C104 C109 1.426(12) .
C105 C106 1.60(2) .
C105 H105 0.9600 .
C106 C107 1.304(19) .
C106 H106 0.9600 .
C107 C108 1.387(19) .
C107 H107 0.9598 .
C108 C109 1.317(16) .
C108 H108 0.9602 .
C109 H109 0.9601 .
