#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529093.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_1529093
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Ronson, Tanya K.'
'Hardie, Michaele J.'
_publ_section_title
;
 Copper coordination polymers from cavitand ligands: hierarchical spaces
 from cage and capsule motifs, and other topologies
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5779
_journal_paper_doi               10.1039/C5SC01801C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C149 H187 B4 Cu2 F16 N19 O34.5'
_chemical_formula_weight         3270.50
_chemical_name_systematic
; 
 tris(isonicotonoyl)cyclotriguaiacyclene copper(II) tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.224(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.9123(10)
_cell_length_b                   20.7706(8)
_cell_length_c                   29.7284(13)
_cell_measurement_temperature    120(2)
_cell_volume                     17511.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent supernova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49512
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.894
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2026
_refine_ls_number_reflns         25927
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.1262
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3360
_refine_ls_wR_factor_ref         0.3928
_reflns_number_gt                15144
_reflns_number_total             25927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01801c2.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529088--1529094.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C149 H187 B4 Cu2 F16 N19 O34.50'
_cod_database_code               1529093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74012(4) 0.50369(6) 0.56474(4) 0.0553(3) Uani 1 1 d . . .
F1 F 0.0783(5) 0.5712(4) 0.2605(4) 0.186(5) Uani 1 1 d . . .
O1 O 0.3421(3) 0.8301(6) 0.2593(3) 0.128(4) Uani 1 1 d . . .
N1 N 0.2833(2) 0.6005(3) 0.12047(19) 0.0441(13) Uani 1 1 d . . .
C1 C 0.4570(3) 0.9143(4) 0.2840(3) 0.055(2) Uani 1 1 d . . .
B1 B 0.0873(4) 0.5097(5) 0.2677(4) 0.070(3) Uani 1 1 d . . .
Cu2 Cu 1.23860(3) 0.54932(5) 1.07284(3) 0.0419(3) Uani 1 1 d . . .
O4 O 0.6087(3) 0.6698(3) 0.3020(2) 0.0816(19) Uani 1 1 d . . .
N4 N 0.7711(2) 0.4307(3) 0.6024(2) 0.0530(15) Uani 1 1 d . . .
O6 O 0.5745(2) 0.6442(3) 0.3912(2) 0.0722(16) Uani 1 1 d . . .
O14 O 1.12420(15) 0.3570(2) 0.89600(15) 0.0404(10) Uani 1 1 d . . .
F2 F 0.0563(5) 0.4700(5) 0.2456(3) 0.221(7) Uani 1 1 d . . .
O2 O 0.3887(3) 0.7639(4) 0.2050(2) 0.104(3) Uani 1 1 d . . .
N2 N 0.7017(2) 0.5504(3) 0.5122(2) 0.0547(16) Uani 1 1 d . . .
C2 C 0.4091(3) 0.9002(5) 0.2836(3) 0.075(3) Uani 1 1 d . . .
H2 H 0.3916 0.9273 0.2999 0.091 Uiso 1 1 calc R . .
B2 B 0.2871(4) 0.6882(5) 0.5290(4) 0.074(3) Uani 1 1 d . . .
F3 F 0.1274(5) 0.5179(8) 0.2504(5) 0.246(7) Uani 1 1 d . . .
O3 O 0.3858(2) 0.6929(4) 0.2619(2) 0.084(2) Uani 1 1 d . . .
N3 N 0.2861(2) 0.9430(3) 0.5307(2) 0.0437(14) Uani 1 1 d . . .
C3 C 0.3874(4) 0.8474(6) 0.2600(3) 0.085(3) Uani 1 1 d . . .
B3 B 0.6713(4) 0.8336(6) 0.5116(4) 0.070(3) Uani 1 1 d . . .
F4 F 0.1000(3) 0.4961(3) 0.3130(2) 0.119(3) Uani 1 1 d . . .
C4 C 0.4127(4) 0.8106(5) 0.2352(3) 0.080(3) Uani 1 1 d . . .
B4 B 0.8336(5) 0.7089(7) 0.5006(7) 0.115(6) Uani 1 1 d . . .
F5 F 0.2705(4) 0.7299(3) 0.4929(3) 0.161(4) Uani 1 1 d . . .
O5 O 0.63808(19) 0.7065(3) 0.39049(19) 0.0590(14) Uani 1 1 d . . .
N5 N 1.19461(19) 0.4990(3) 1.02431(19) 0.0414(13) Uani 1 1 d . . .
C5 C 0.4591(3) 0.8221(4) 0.2347(3) 0.064(2) Uani 1 1 d . . .
H5 H 0.4757 0.7953 0.2173 0.076 Uiso 1 1 calc R . .
F6 F 0.2507(3) 0.6735(4) 0.5484(4) 0.162(4) Uani 1 1 d . . .
N6 N 0.7949(2) -0.0016(3) 1.0316(2) 0.0484(14) Uani 1 1 d . . .
C6 C 0.4824(3) 0.8747(4) 0.2603(3) 0.058(2) Uani 1 1 d . . .
F7 F 0.3209(2) 0.7197(3) 0.5575(3) 0.117(2) Uani 1 1 d . . .
O7 O 0.50614(18) 0.9082(3) 0.50098(18) 0.0560(13) Uani 1 1 d . . .
N7 N 0.7948(6) 0.6652(8) 0.6589(6) 0.159(5) Uiso 1 1 d . . .
C7 C 0.5353(3) 0.8811(4) 0.2615(3) 0.0534(19) Uani 1 1 d . . .
H7A H 0.5419 0.8705 0.2309 0.064 Uiso 1 1 calc R . .
H7B H 0.5450 0.9263 0.2686 0.064 Uiso 1 1 calc R . .
F8 F 0.30420(17) 0.6323(2) 0.51223(18) 0.0696(13) Uani 1 1 d . . .
O8 O 0.42469(17) 0.9586(2) 0.45713(19) 0.0546(13) Uani 1 1 d . . .
N8 N -0.0002(4) 0.9548(5) 0.4027(3) 0.102(3) Uani 1 1 d . . .
C8 C 0.5636(3) 0.8371(4) 0.2970(3) 0.0513(18) Uani 1 1 d . . .
F9 F 0.6519(2) 0.8753(3) 0.4788(2) 0.0847(15) Uani 1 1 d . . .
O9 O 0.3938(4) 0.8661(5) 0.4306(5) 0.225(8) Uani 1 1 d . . .
N9 N 0.1521(2) 0.7779(4) 0.5173(3) 0.0681(19) Uani 1 1 d . . .
C9 C 0.5725(3) 0.7754(4) 0.2827(3) 0.060(2) Uani 1 1 d . . .
H9 H 0.5619 0.7638 0.2515 0.072 Uiso 1 1 calc R . .
F10 F 0.6548(2) 0.8418(4) 0.5522(2) 0.116(2) Uani 1 1 d . . .
O10 O 0.8281(2) 0.1937(3) 0.7477(2) 0.0776(18) Uani 1 1 d . . .
N10 N 0.0415(5) 0.6654(5) 0.3807(5) 0.161(7) Uani 1 1 d . . .
C10 C 0.5968(3) 0.7305(4) 0.3131(3) 0.063(2) Uani 1 1 d . . .
F11 F 0.6568(4) 0.7729(4) 0.4958(4) 0.156(4) Uani 1 1 d . . .
O11 O 0.87315(19) 0.2800(3) 0.70475(18) 0.0572(13) Uani 1 1 d . . .
N11 N 0.4541(4) 0.7832(5) 0.6051(3) 0.112(4) Uani 1 1 d . . .
C11 C 0.6108(3) 0.7493(4) 0.3584(3) 0.0537(19) Uani 1 1 d . . .
F12 F 0.7197(2) 0.8373(5) 0.5200(3) 0.137(3) Uani 1 1 d . . .
O12 O 0.8448(2) 0.2147(3) 0.6458(2) 0.0711(16) Uani 1 1 d . . .
N12 N 0.1094(4) 0.3412(4) 0.1084(4) 0.105(3) Uani 1 1 d . . .
C12 C 0.6037(2) 0.8100(4) 0.3731(2) 0.0448(17) Uani 1 1 d . . .
H12 H 0.6147 0.8211 0.4044 0.054 Uiso 1 1 calc R . .
F13 F 0.8495(5) 0.7684(4) 0.5137(3) 0.179(5) Uani 1 1 d . A .
O13 O 1.0826(2) 0.4006(2) 0.81200(17) 0.0573(13) Uani 1 1 d . . .
N13 N 0.4642(5) 0.5810(6) 0.2998(4) 0.126(4) Uani 1 1 d . . .
C13 C 0.5804(2) 0.8560(3) 0.3425(2) 0.0438(16) Uani 1 1 d . . .
F14 F 0.8623(4) 0.6733(5) 0.5124(5) 0.205(6) Uani 1 1 d . A .
N14 N 0.2873(3) 0.1305(4) 0.6615(3) 0.082(2) Uani 1 1 d . . .
C14 C 0.5751(2) 0.9244(4) 0.3604(2) 0.0458(16) Uani 1 1 d . . .
H14A H 0.6046 0.9362 0.3818 0.055 Uiso 1 1 calc R . .
H14B H 0.5711 0.9547 0.3342 0.055 Uiso 1 1 calc R . .
O15 O 1.05921(18) 0.3932(3) 0.9189(2) 0.0649(15) Uani 1 1 d . . .
N15 N 0.4179(5) 0.7253(7) 0.4151(4) 0.139(4) Uani 1 1 d . . .
C15 C 0.5339(2) 0.9332(3) 0.3849(2) 0.0405(15) Uani 1 1 d . . .
F16 F 0.7913(2) 0.7082(4) 0.4781(2) 0.116(2) Uani 1 1 d . A .
O16 O 0.99029(16) 0.1450(2) 0.99601(17) 0.0473(11) Uani 1 1 d . . .
C16 C 0.5404(2) 0.9170(3) 0.4317(2) 0.0431(16) Uani 1 1 d . . .
H16 H 0.5701 0.9009 0.4469 0.052 Uiso 1 1 calc R . .
O17 O 0.91304(17) 0.0855(2) 0.94940(19) 0.0509(12) Uani 1 1 d . . .
N17 N 0.7648(6) 0.6283(9) 0.2626(6) 0.085(5) Uiso 0.50 1 d P . .
C17 C 0.5044(2) 0.9241(3) 0.4563(2) 0.0462(17) Uani 1 1 d . . .
O18 O 0.9456(2) -0.0104(2) 0.9723(2) 0.0615(14) Uani 1 1 d . . .
N18 N 0.9474(2) 0.1704(3) 0.4050(2) 0.0524(15) Uani 1 1 d . . .
C18 C 0.4610(3) 0.9494(4) 0.4322(3) 0.0505(18) Uani 1 1 d . . .
O19 O 0.6846(2) 0.4908(3) 0.5923(2) 0.0819(19) Uani 1 1 d . . .
C19 C 0.4546(3) 0.9667(4) 0.3877(3) 0.0509(18) Uani 1 1 d . . .
H19 H 0.4254 0.9849 0.3731 0.061 Uiso 1 1 calc R . .
O20 O 0.7695(2) 0.5832(3) 0.6083(2) 0.0804(18) Uiso 1 1 d . . .
C20 C 0.4905(2) 0.9581(3) 0.3623(3) 0.0473(17) Uani 1 1 d . . .
O21 O 0.0307(4) 0.8701(6) 0.4443(3) 0.143(4) Uani 1 1 d . . .
C21 C 0.4784(3) 0.9720(4) 0.3115(3) 0.0523(18) Uani 1 1 d . . .
H21A H 0.5073 0.9853 0.3008 0.063 Uiso 1 1 calc R . .
H21B H 0.4557 1.0083 0.3061 0.063 Uiso 1 1 calc R . .
O22 O 0.20272(18) 0.8573(2) 0.54450(18) 0.0515(12) Uani 1 1 d . . .
C22 C 0.3172(4) 0.8653(9) 0.2868(5) 0.139(6) Uani 1 1 d . . .
H22A H 0.3356 0.8674 0.3181 0.208 Uiso 1 1 calc R . .
H22B H 0.2869 0.8442 0.2870 0.208 Uiso 1 1 calc R . .
H22C H 0.3116 0.9090 0.2745 0.208 Uiso 1 1 calc R . .
O23 O -0.0240(2) 0.6893(3) 0.32605(19) 0.0738(17) Uani 1 1 d . . .
C23 C 0.3749(3) 0.7088(5) 0.2218(3) 0.070(3) Uani 1 1 d . . .
O24 O 0.5086(4) 0.7800(4) 0.6736(3) 0.128(3) Uani 1 1 d . . .
C24 C 0.3441(3) 0.6703(4) 0.1855(3) 0.056(2) Uani 1 1 d . . .
O25 O 0.1548(3) 0.4263(4) 0.1033(3) 0.109(3) Uani 1 1 d . . .
C25 C 0.3298(3) 0.6107(4) 0.1964(3) 0.064(2) Uani 1 1 d . . .
H25 H 0.3407 0.5927 0.2259 0.077 Uiso 1 1 calc R . .
O26 O 0.4277(3) 0.5437(4) 0.2281(3) 0.109(3) Uani 1 1 d . . .
C26 C 0.2985(3) 0.5769(4) 0.1624(3) 0.0546(19) Uani 1 1 d . . .
H26 H 0.2877 0.5356 0.1696 0.066 Uiso 1 1 calc R . .
O27 O 0.27730(19) 0.0517(2) 0.60863(18) 0.0543(13) Uani 1 1 d . . .
C27 C 0.2998(3) 0.6574(4) 0.1105(3) 0.058(2) Uani 1 1 d . . .
H27 H 0.2905 0.6733 0.0801 0.070 Uiso 1 1 calc R . .
O28 O 0.4632(6) 0.7168(14) 0.4836(4) 0.303(13) Uani 1 1 d . . .
C28 C 0.3296(3) 0.6950(4) 0.1421(3) 0.063(2) Uani 1 1 d . . .
H28 H 0.3398 0.7362 0.1341 0.075 Uiso 1 1 calc R . .
C29 C 0.6020(6) 0.6554(6) 0.2535(4) 0.120(5) Uani 1 1 d . . .
H29A H 0.5684 0.6584 0.2397 0.180 Uiso 1 1 calc R . .
H29B H 0.6133 0.6117 0.2494 0.180 Uiso 1 1 calc R . .
H29C H 0.6198 0.6863 0.2387 0.180 Uiso 1 1 calc R . .
O30 O 0.7991(8) 0.7187(11) 0.2915(8) 0.137(7) Uiso 0.50 1 d P . .
C30 C 0.6152(3) 0.6569(4) 0.4049(3) 0.0563(19) Uani 1 1 d . . .
O31 O 0.88357(18) 0.1075(3) 0.41025(19) 0.0582(13) Uani 1 1 d . . .
C31 C 0.6471(3) 0.6196(4) 0.4413(3) 0.056(2) Uani 1 1 d . . .
C32 C 0.6306(3) 0.5607(4) 0.4557(3) 0.063(2) Uani 1 1 d . . .
H32 H 0.6010 0.5436 0.4410 0.075 Uiso 1 1 calc R . .
C33 C 0.6585(3) 0.5287(4) 0.4913(3) 0.063(2) Uani 1 1 d . . .
H33 H 0.6471 0.4898 0.5019 0.075 Uiso 1 1 calc R . .
O34 O 1.19471(17) 0.5399(2) 1.11689(16) 0.0489(12) Uani 1 1 d . . .
C34 C 0.7175(3) 0.6050(4) 0.4971(3) 0.057(2) Uani 1 1 d . . .
H34 H 0.7481 0.6197 0.5109 0.069 Uiso 1 1 calc R . .
C35 C 0.6913(3) 0.6413(4) 0.4623(3) 0.057(2) Uani 1 1 d . . .
H35 H 0.7035 0.6805 0.4529 0.068 Uiso 1 1 calc R . .
C36 C 0.5491(3) 0.8804(4) 0.5245(3) 0.064(2) Uani 1 1 d . . .
H36A H 0.5552 0.8404 0.5092 0.096 Uiso 1 1 calc R . .
H36B H 0.5467 0.8710 0.5563 0.096 Uiso 1 1 calc R . .
H36C H 0.5751 0.9107 0.5243 0.096 Uiso 1 1 calc R . .
C37 C 0.3921(4) 0.9130(5) 0.4529(4) 0.089(4) Uani 1 1 d . . .
C38 C 0.3553(3) 0.9256(4) 0.4800(3) 0.063(2) Uani 1 1 d . . .
C39 C 0.3178(4) 0.8845(6) 0.4753(4) 0.104(5) Uani 1 1 d . . .
H39 H 0.3157 0.8486 0.4552 0.125 Uiso 1 1 calc R . .
C40 C 0.2827(3) 0.8962(5) 0.5003(3) 0.074(3) Uani 1 1 d . . .
H40 H 0.2555 0.8696 0.4953 0.088 Uiso 1 1 calc R . .
C41 C 0.3233(3) 0.9824(4) 0.5359(3) 0.0481(17) Uani 1 1 d . . .
H41 H 0.3254 1.0166 0.5574 0.058 Uiso 1 1 calc R . .
C42 C 0.3586(3) 0.9751(4) 0.5113(3) 0.0514(18) Uani 1 1 d . . .
H42 H 0.3848 1.0036 0.5159 0.062 Uiso 1 1 calc R . .
C43 C 0.9737(3) 0.1795(3) 0.7580(2) 0.0479(17) Uani 1 1 d . . .
C44 C 0.9469(3) 0.2272(3) 0.7317(2) 0.0473(17) Uani 1 1 d . . .
H44 H 0.9618 0.2585 0.7161 0.057 Uiso 1 1 calc R . .
C45 C 0.8991(3) 0.2284(4) 0.7285(3) 0.0499(18) Uani 1 1 d . . .
C46 C 0.8758(3) 0.1848(4) 0.7509(3) 0.057(2) Uani 1 1 d . . .
C47 C 0.9020(3) 0.1362(4) 0.7752(3) 0.062(2) Uani 1 1 d . . .
H47 H 0.8864 0.1042 0.7895 0.074 Uiso 1 1 calc R . .
C48 C 0.9510(3) 0.1330(3) 0.7793(2) 0.0485(17) Uani 1 1 d . . .
C49 C 0.9766(3) 0.0789(3) 0.8086(3) 0.0540(19) Uani 1 1 d . . .
H49A H 0.9579 0.0388 0.8027 0.065 Uiso 1 1 calc R . .
H49B H 1.0075 0.0713 0.8000 0.065 Uiso 1 1 calc R . .
C50 C 0.9839(3) 0.0956(3) 0.8592(3) 0.0464(17) Uani 1 1 d . . .
C51 C 0.9472(3) 0.0827(3) 0.8821(3) 0.0463(17) Uani 1 1 d . . .
H51 H 0.9193 0.0624 0.8664 0.056 Uiso 1 1 calc R . .
C52 C 0.9513(2) 0.0992(3) 0.9270(3) 0.0498(18) Uani 1 1 d . . .
C53 C 0.9915(2) 0.1300(3) 0.9515(3) 0.0441(16) Uani 1 1 d . . .
C54 C 1.0280(2) 0.1415(3) 0.9292(2) 0.0427(16) Uani 1 1 d . . .
H54 H 1.0558 0.1616 0.9454 0.051 Uiso 1 1 calc R . .
C55 C 1.0252(2) 0.1242(3) 0.8831(2) 0.0405(15) Uani 1 1 d . . .
C56 C 1.0677(3) 0.1372(3) 0.8618(3) 0.0463(17) Uani 1 1 d . . .
H56A H 1.0667 0.1077 0.8355 0.056 Uiso 1 1 calc R . .
H56B H 1.0966 0.1273 0.8846 0.056 Uiso 1 1 calc R . .
C57 C 1.0708(2) 0.2070(3) 0.8450(2) 0.0404(15) Uani 1 1 d . . .
C58 C 1.0935(2) 0.2512(3) 0.8765(2) 0.0383(15) Uani 1 1 d . . .
H58 H 1.1068 0.2377 0.9067 0.046 Uiso 1 1 calc R . .
C59 C 1.0972(2) 0.3153(3) 0.8643(2) 0.0429(16) Uani 1 1 d . . .
C60 C 1.0777(2) 0.3371(3) 0.8207(2) 0.0419(16) Uani 1 1 d . . .
C61 C 1.0554(2) 0.2915(3) 0.7889(2) 0.0426(16) Uani 1 1 d . . .
H61 H 1.0423 0.3051 0.7586 0.051 Uiso 1 1 calc R . .
C62 C 1.0519(2) 0.2274(3) 0.8003(2) 0.0387(15) Uani 1 1 d . . .
C63 C 1.0273(3) 0.1833(4) 0.7620(2) 0.0470(17) Uani 1 1 d . . .
H63A H 1.0407 0.1395 0.7674 0.056 Uiso 1 1 calc R . .
H63B H 1.0342 0.1988 0.7325 0.056 Uiso 1 1 calc R . .
C64 C 0.8063(4) 0.1589(7) 0.7803(5) 0.125(6) Uani 1 1 d . . .
H64A H 0.8027 0.1136 0.7713 0.187 Uiso 1 1 calc R . .
H64B H 0.7753 0.1776 0.7809 0.187 Uiso 1 1 calc R . .
H64C H 0.8263 0.1622 0.8109 0.187 Uiso 1 1 calc R . .
C65 C 0.8465(3) 0.2665(4) 0.6641(3) 0.0516(18) Uani 1 1 d . . .
C66 C 0.8201(3) 0.3241(4) 0.6432(2) 0.0476(17) Uani 1 1 d . . .
C67 C 0.7825(3) 0.3161(4) 0.6072(3) 0.0552(19) Uani 1 1 d . . .
H67 H 0.7729 0.2744 0.5960 0.066 Uiso 1 1 calc R . .
C68 C 0.7590(3) 0.3706(4) 0.5878(3) 0.059(2) Uani 1 1 d . . .
H68 H 0.7331 0.3652 0.5631 0.071 Uiso 1 1 calc R . .
C69 C 0.8075(3) 0.4375(4) 0.6374(3) 0.060(2) Uani 1 1 d . . .
H69 H 0.8166 0.4797 0.6478 0.072 Uiso 1 1 calc R . .
C70 C 0.8324(3) 0.3856(4) 0.6592(3) 0.0534(19) Uani 1 1 d . . .
H70 H 0.8575 0.3920 0.6847 0.064 Uiso 1 1 calc R . .
C71 C 1.0568(4) 0.4246(5) 0.7687(3) 0.082(3) Uani 1 1 d . . .
H71A H 1.0709 0.4076 0.7437 0.123 Uiso 1 1 calc R . .
H71B H 1.0583 0.4718 0.7685 0.123 Uiso 1 1 calc R . .
H71C H 1.0239 0.4108 0.7645 0.123 Uiso 1 1 calc R . .
C72 C 1.1016(2) 0.3917(3) 0.9229(2) 0.0444(16) Uani 1 1 d . . .
C73 C 1.1348(2) 0.4281(3) 0.9581(2) 0.0445(16) Uani 1 1 d . . .
C74 C 1.1184(3) 0.4822(4) 0.9778(2) 0.0467(17) Uani 1 1 d . . .
H74 H 1.0865 0.4958 0.9687 0.056 Uiso 1 1 calc R . .
C75 C 1.1497(2) 0.5161(4) 1.0111(2) 0.0447(16) Uani 1 1 d . . .
H75 H 1.1385 0.5527 1.0249 0.054 Uiso 1 1 calc R . .
C76 C 1.2104(3) 0.4467(3) 1.0051(2) 0.0465(16) Uani 1 1 d . . .
H76 H 1.2425 0.4345 1.0146 0.056 Uiso 1 1 calc R . .
C77 C 1.1817(3) 0.4100(3) 0.9720(2) 0.0469(17) Uani 1 1 d . . .
H77 H 1.1938 0.3733 0.9590 0.056 Uiso 1 1 calc R . .
C78 C 1.0332(3) 0.1719(4) 1.0221(3) 0.0542(18) Uani 1 1 d . . .
H78A H 1.0592 0.1417 1.0223 0.081 Uiso 1 1 calc R . .
H78B H 1.0293 0.1798 1.0537 0.081 Uiso 1 1 calc R . .
H78C H 1.0401 0.2126 1.0081 0.081 Uiso 1 1 calc R . .
C79 C 0.9142(2) 0.0275(3) 0.9706(2) 0.0430(16) Uani 1 1 d . . .
C80 C 0.8718(2) 0.0180(3) 0.9910(2) 0.0412(15) Uani 1 1 d . . .
C81 C 0.8740(3) -0.0242(4) 1.0266(3) 0.0532(19) Uani 1 1 d . . .
H81 H 0.9022 -0.0476 1.0375 0.064 Uiso 1 1 calc R . .
C82 C 0.8357(3) -0.0326(4) 1.0464(3) 0.061(2) Uani 1 1 d . . .
H82 H 0.8380 -0.0613 1.0716 0.073 Uiso 1 1 calc R . .
C83 C 0.7923(3) 0.0386(4) 0.9958(3) 0.0508(18) Uani 1 1 d . . .
H83 H 0.7634 0.0602 0.9846 0.061 Uiso 1 1 calc R . .
C84 C 0.8298(3) 0.0498(3) 0.9749(3) 0.0490(17) Uani 1 1 d . . .
H84 H 0.8270 0.0788 0.9499 0.059 Uiso 1 1 calc R . .
C85 C 0.7735(4) 0.6356(5) 0.6246(4) 0.081(3) Uiso 1 1 d D . .
C86 C 0.7442(9) 0.6923(12) 0.5938(9) 0.213(10) Uiso 1 1 d D . .
H86A H 0.7477 0.6897 0.5614 0.256 Uiso 1 1 calc R . .
H86B H 0.7103 0.6911 0.5953 0.256 Uiso 1 1 calc R . .
C88 C 0.7891(6) 0.7326(8) 0.6661(6) 0.129(5) Uiso 1 1 d D . .
H88A H 0.8195 0.7552 0.6761 0.155 Uiso 1 1 calc R . .
H88B H 0.7677 0.7418 0.6875 0.155 Uiso 1 1 calc R . .
C89 C 0.8242(8) 0.6268(10) 0.6911(8) 0.182(8) Uiso 1 1 d . . .
H89A H 0.8050 0.6005 0.7077 0.274 Uiso 1 1 calc R . .
H89B H 0.8452 0.6544 0.7128 0.274 Uiso 1 1 calc R . .
H89C H 0.8431 0.5987 0.6753 0.274 Uiso 1 1 calc R . .
C90 C 0.0231(5) 0.9038(7) 0.4095(4) 0.104(4) Uani 1 1 d . . .
C91 C 0.0382(7) 0.8862(11) 0.3670(5) 0.164(7) Uani 1 1 d . . .
H91A H 0.0185 0.8510 0.3510 0.196 Uiso 1 1 calc R . .
H91B H 0.0717 0.8724 0.3731 0.196 Uiso 1 1 calc R . .
C92 C 0.0319(7) 0.9457(9) 0.3398(6) 0.154(7) Uani 1 1 d . . .
H92A H 0.0216 0.9364 0.3067 0.185 Uiso 1 1 calc R . .
H92B H 0.0612 0.9714 0.3445 0.185 Uiso 1 1 calc R . .
C93 C -0.0071(6) 0.9805(8) 0.3592(5) 0.145(7) Uani 1 1 d . . .
H93A H -0.0026 1.0278 0.3599 0.174 Uiso 1 1 calc R . .
H93B H -0.0389 0.9703 0.3413 0.174 Uiso 1 1 calc R . .
C94 C -0.0253(5) 0.9824(9) 0.4336(7) 0.151(7) Uani 1 1 d . . .
H94A H -0.0248 0.9532 0.4595 0.227 Uiso 1 1 calc R . .
H94B H -0.0580 0.9900 0.4181 0.227 Uiso 1 1 calc R . .
H94C H -0.0106 1.0234 0.4447 0.227 Uiso 1 1 calc R . .
C95 C 0.1822(3) 0.8085(4) 0.5483(3) 0.0553(19) Uani 1 1 d . . .
C96 C 0.1878(3) 0.7680(4) 0.5924(3) 0.063(2) Uani 1 1 d . . .
H96A H 0.2192 0.7472 0.5992 0.076 Uiso 1 1 calc R . .
H96B H 0.1841 0.7952 0.6188 0.076 Uiso 1 1 calc R . .
C97 C 0.1496(3) 0.7187(4) 0.5826(3) 0.064(2) Uani 1 1 d . . .
H97A H 0.1225 0.7313 0.5966 0.077 Uiso 1 1 calc R . .
H97B H 0.1613 0.6762 0.5948 0.077 Uiso 1 1 calc R . .
C98 C 0.1345(3) 0.7163(4) 0.5289(4) 0.072(3) Uani 1 1 d . . .
H98A H 0.1499 0.6802 0.5157 0.086 Uiso 1 1 calc R . .
H98B H 0.0999 0.7131 0.5189 0.086 Uiso 1 1 calc R . .
C99 C 0.1438(4) 0.8005(6) 0.4690(3) 0.086(3) Uani 1 1 d . . .
H99A H 0.1598 0.8418 0.4674 0.129 Uiso 1 1 calc R . .
H99B H 0.1099 0.8059 0.4575 0.129 Uiso 1 1 calc R . .
H99C H 0.1563 0.7687 0.4501 0.129 Uiso 1 1 calc R . .
C100 C 0.0014(3) 0.6541(4) 0.3518(3) 0.060(2) Uani 1 1 d U . .
C101 C -0.0033(6) 0.5923(10) 0.3634(6) 0.208(9) Uani 1 1 d U . .
H10A H -0.0065 0.5664 0.3350 0.250 Uiso 1 1 calc R . .
H10B H -0.0336 0.5886 0.3740 0.250 Uiso 1 1 calc R . .
C102 C 0.0316(5) 0.5622(6) 0.3970(4) 0.112(5) Uani 1 1 d U . .
H10C H 0.0468 0.5259 0.3838 0.135 Uiso 1 1 calc R . .
H10D H 0.0183 0.5466 0.4232 0.135 Uiso 1 1 calc R . .
C103 C 0.0648(3) 0.6155(5) 0.4105(3) 0.068(2) Uani 1 1 d . . .
H10E H 0.0676 0.6268 0.4432 0.082 Uiso 1 1 calc R . .
H10F H 0.0964 0.6056 0.4041 0.082 Uiso 1 1 calc R . .
C104 C 0.0440(6) 0.7337(7) 0.3975(5) 0.138(6) Uani 1 1 d . . .
H10G H 0.0207 0.7599 0.3770 0.208 Uiso 1 1 calc R . .
H10H H 0.0756 0.7509 0.3980 0.208 Uiso 1 1 calc R . .
H10I H 0.0372 0.7350 0.4286 0.208 Uiso 1 1 calc R . .
C105 C 0.4833(5) 0.8076(6) 0.6427(4) 0.098(4) Uani 1 1 d . . .
C106 C 0.4778(5) 0.8796(6) 0.6387(4) 0.096(3) Uani 1 1 d . . .
H10 H 0.4683 0.8975 0.6664 0.115 Uiso 1 1 calc R . .
H11 H 0.5078 0.8999 0.6352 0.115 Uiso 1 1 calc R . .
C107 C 0.4412(6) 0.8919(7) 0.5980(4) 0.116(4) Uani 1 1 d . . .
H13 H 0.4124 0.9088 0.6073 0.139 Uiso 1 1 calc R . .
H10J H 0.4524 0.9241 0.5781 0.139 Uiso 1 1 calc R . .
C108 C 0.4308(4) 0.8326(6) 0.5738(4) 0.100(4) Uani 1 1 d . . .
H10K H 0.4433 0.8329 0.5451 0.120 Uiso 1 1 calc R . .
H10L H 0.3963 0.8251 0.5662 0.120 Uiso 1 1 calc R . .
C109 C 0.4496(8) 0.7157(7) 0.5981(6) 0.167(8) Uani 1 1 d . . .
H10M H 0.4793 0.6946 0.6120 0.250 Uiso 1 1 calc R . .
H10N H 0.4424 0.7065 0.5652 0.250 Uiso 1 1 calc R . .
H10O H 0.4241 0.6994 0.6124 0.250 Uiso 1 1 calc R . .
C110 C 0.1390(4) 0.3873(4) 0.1265(4) 0.076(3) Uani 1 1 d . . .
C111 C 0.1480(5) 0.3823(8) 0.1759(5) 0.120(5) Uani 1 1 d . . .
H11A H 0.1411 0.4237 0.1898 0.144 Uiso 1 1 calc R . .
H11B H 0.1814 0.3708 0.1878 0.144 Uiso 1 1 calc R . .
C112 C 0.1162(8) 0.3311(13) 0.1864(8) 0.215(11) Uani 1 1 d . . .
H11C H 0.0903 0.3497 0.1995 0.259 Uiso 1 1 calc R . .
H11D H 0.1338 0.3001 0.2087 0.259 Uiso 1 1 calc R . .
C113 C 0.0957(6) 0.2958(7) 0.1379(8) 0.157(8) Uani 1 1 d . . .
H11E H 0.1107 0.2534 0.1356 0.188 Uiso 1 1 calc R . .
H11F H 0.0610 0.2907 0.1326 0.188 Uiso 1 1 calc R . .
C114 C 0.0945(7) 0.3292(10) 0.0619(7) 0.186(9) Uani 1 1 d . . .
H11G H 0.1083 0.3613 0.0442 0.279 Uiso 1 1 calc R . .
H11H H 0.0600 0.3319 0.0539 0.279 Uiso 1 1 calc R . .
H11I H 0.1047 0.2861 0.0547 0.279 Uiso 1 1 calc R . .
C115 C 0.4333(4) 0.5467(6) 0.2689(5) 0.100(4) Uani 1 1 d . . .
C116 C 0.4055(5) 0.5072(7) 0.3000(5) 0.124(5) Uani 1 1 d . . .
H14 H 0.3731 0.5244 0.2970 0.148 Uiso 1 1 calc R . .
H15 H 0.4034 0.4615 0.2904 0.148 Uiso 1 1 calc R . .
C117 C 0.4302(10) 0.5124(13) 0.3472(7) 0.225(12) Uani 1 1 d . . .
H17 H 0.4495 0.4735 0.3566 0.269 Uiso 1 1 calc R . .
H11J H 0.4078 0.5182 0.3681 0.269 Uiso 1 1 calc R . .
C118 C 0.4644(7) 0.5772(9) 0.3478(6) 0.155(7) Uani 1 1 d . . .
H11K H 0.4503 0.6158 0.3592 0.185 Uiso 1 1 calc R . .
H11L H 0.4965 0.5701 0.3661 0.185 Uiso 1 1 calc R . .
C119 C 0.4937(6) 0.6296(7) 0.2840(6) 0.138(5) Uani 1 1 d . . .
H11M H 0.4963 0.6204 0.2523 0.208 Uiso 1 1 calc R . .
H11N H 0.5252 0.6291 0.3036 0.208 Uiso 1 1 calc R . .
H11O H 0.4794 0.6722 0.2855 0.208 Uiso 1 1 calc R . .
C120 C 0.2723(3) 0.1059(4) 0.6213(3) 0.059(2) Uani 1 1 d . . .
C121 C 0.2487(4) 0.1635(5) 0.5900(4) 0.090(3) Uani 1 1 d . . .
H12A H 0.2685 0.1758 0.5677 0.108 Uiso 1 1 calc R . .
H12B H 0.2171 0.1509 0.5730 0.108 Uiso 1 1 calc R . .
C122 C 0.2450(5) 0.2172(5) 0.6210(4) 0.104(4) Uani 1 1 d . . .
H12C H 0.2118 0.2233 0.6244 0.125 Uiso 1 1 calc R . .
H12D H 0.2562 0.2577 0.6092 0.125 Uiso 1 1 calc R . .
C123 C 0.2763(4) 0.1988(5) 0.6675(4) 0.080(3) Uani 1 1 d . . .
H12E H 0.3054 0.2251 0.6738 0.095 Uiso 1 1 calc R . .
H12F H 0.2592 0.2045 0.6930 0.095 Uiso 1 1 calc R . .
C124 C 0.3150(5) 0.0938(7) 0.6972(4) 0.108(4) Uani 1 1 d . . .
H12G H 0.2943 0.0693 0.7133 0.162 Uiso 1 1 calc R . .
H12H H 0.3347 0.1229 0.7189 0.162 Uiso 1 1 calc R . .
H12I H 0.3352 0.0641 0.6841 0.162 Uiso 1 1 calc R . .
C125 C 0.4569(6) 0.7320(11) 0.4456(5) 0.156(7) Uani 1 1 d . . .
C126 C 0.4922(5) 0.7518(7) 0.4199(7) 0.142(7) Uani 1 1 d . . .
H12J H 0.5109 0.7879 0.4358 0.171 Uiso 1 1 calc R . .
H12K H 0.5139 0.7155 0.4178 0.171 Uiso 1 1 calc R . .
C127 C 0.4697(7) 0.7718(8) 0.3743(6) 0.152(8) Uani 1 1 d . . .
H12L H 0.4832 0.7492 0.3505 0.183 Uiso 1 1 calc R . .
H12M H 0.4725 0.8189 0.3703 0.183 Uiso 1 1 calc R . .
C128 C 0.4181(6) 0.7519(7) 0.3726(5) 0.119(5) Uani 1 1 d . . .
H12N H 0.3969 0.7897 0.3672 0.143 Uiso 1 1 calc R . .
H12O H 0.4077 0.7200 0.3479 0.143 Uiso 1 1 calc R . .
C129 C 0.3707(6) 0.7111(12) 0.4279(9) 0.235(13) Uani 1 1 d . . .
H12P H 0.3752 0.7036 0.4610 0.352 Uiso 1 1 calc R . .
H12Q H 0.3568 0.6727 0.4115 0.352 Uiso 1 1 calc R . .
H12R H 0.3495 0.7479 0.4196 0.352 Uiso 1 1 calc R . .
C135 C 0.7991(8) 0.6663(12) 0.2696(9) 0.093(6) Uiso 0.50 1 d PD . .
C136 C 0.8415(8) 0.6433(12) 0.2545(9) 0.099(7) Uiso 0.50 1 d PD . .
H13A H 0.8695 0.6415 0.2796 0.118 Uiso 0.50 1 calc PR . .
H13B H 0.8487 0.6678 0.2281 0.118 Uiso 0.50 1 calc PR . .
C138 C 0.7693(11) 0.5749(16) 0.2352(12) 0.132(10) Uiso 0.50 1 d PD . .
H13C H 0.7535 0.5818 0.2029 0.158 Uiso 0.50 1 calc PR . .
H13D H 0.7570 0.5352 0.2471 0.158 Uiso 0.50 1 calc PR . .
C139 C 0.7184(10) 0.6438(14) 0.2700(10) 0.119(9) Uiso 0.50 1 d P . .
H13J H 0.7206 0.6786 0.2926 0.178 Uiso 0.50 1 calc PR . .
H13K H 0.7044 0.6057 0.2814 0.178 Uiso 0.50 1 calc PR . .
H13L H 0.6986 0.6578 0.2410 0.178 Uiso 0.50 1 calc PR . .
C140 C 0.9088(3) 0.1363(3) 0.3880(3) 0.0495(17) Uani 1 1 d . . .
C141 C 0.9006(3) 0.1407(5) 0.3366(3) 0.063(2) Uani 1 1 d . . .
H14C H 0.8745 0.1707 0.3247 0.076 Uiso 1 1 calc R . .
H14D H 0.8931 0.0979 0.3223 0.076 Uiso 1 1 calc R . .
C142 C 0.9469(3) 0.1657(6) 0.3274(3) 0.083(3) Uani 1 1 d . . .
H14E H 0.9418 0.1943 0.3002 0.099 Uiso 1 1 calc R . .
H14F H 0.9678 0.1298 0.3223 0.099 Uiso 1 1 calc R . .
C143 C 0.9679(3) 0.2031(4) 0.3711(3) 0.065(2) Uani 1 1 d . . .
H14G H 1.0027 0.2001 0.3780 0.077 Uiso 1 1 calc R . .
H14H H 0.9585 0.2490 0.3685 0.077 Uiso 1 1 calc R . .
C144 C 0.9646(3) 0.1799(5) 0.4534(3) 0.069(2) Uani 1 1 d . . .
H14I H 0.9458 0.1539 0.4708 0.104 Uiso 1 1 calc R . .
H14J H 0.9618 0.2255 0.4609 0.104 Uiso 1 1 calc R . .
H14K H 0.9977 0.1667 0.4613 0.104 Uiso 1 1 calc R . .
C87 C 0.7663(13) 0.7468(14) 0.6154(11) 0.294(16) Uiso 1 1 d D . .
H87A H 0.7429 0.7818 0.6142 0.353 Uiso 1 1 calc R . .
H87B H 0.7910 0.7615 0.5988 0.353 Uiso 1 1 calc R . .
F15 F 0.8224(5) 0.6773(6) 0.5478(5) 0.112(5) Uani 0.50 1 d P A 1
F15A F 0.8542(5) 0.7018(10) 0.4507(6) 0.140(7) Uani 0.50 1 d P A 2
O32 O 0.7085(11) 0.3818(16) 0.6876(12) 0.181(10) Uiso 0.50 1 d P . .
O145 O 0.6170(4) 0.5765(6) 0.5743(5) 0.075(3) Uiso 0.50 1 d P B 1
C146 C 0.6897(5) 0.4104(8) 0.6614(6) 0.052(4) Uiso 0.50 1 d P . .
O36 O 0.6473(6) 0.5287(7) 0.1870(6) 0.094(4) Uani 0.50 1 d P C 1
O37 O 0.2570(14) 0.6891(12) 0.2680(17) 0.30(2) Uani 0.50 1 d P . 1
C147 C 0.7532(6) 0.4190(9) 0.7344(6) 0.128(5) Uiso 1 1 d . . .
N39 N 0.7613(9) 0.4990(7) 0.1202(7) 0.101(7) Uani 0.50 1 d P D 1
O149 O 0.8425(7) 0.4831(9) 0.3317(7) 0.116(5) Uiso 0.50 1 d P E 1
N150 N 0.7098(7) 0.4626(10) 0.6852(7) 0.190(7) Uiso 1 1 d . . .
C151 C 0.6203(8) 0.6279(11) 0.5999(8) 0.085(6) Uiso 0.50 1 d PD B 1
O152 O 0.7822(9) 0.4000(14) 0.7628(9) 0.149(7) Uiso 0.50 1 d P . .
O153 O 0.6952(10) 0.4455(11) 0.1349(9) 0.180(12) Uani 0.50 1 d P D 1
C154 C 0.7436(11) 0.4566(19) 0.1356(10) 0.148(14) Uani 0.50 1 d P D 1
C155 C 0.8066(12) 0.4875(10) 0.1161(14) 0.142(13) Uani 0.50 1 d P D 1
H15A H 0.8270 0.5254 0.1252 0.170 Uiso 0.50 1 calc PR D 1
H15B H 0.8085 0.4749 0.0844 0.170 Uiso 0.50 1 calc PR D 1
C156 C 0.7378(15) 0.5522(16) 0.0984(13) 0.163(15) Uani 0.50 1 d P D 1
H15C H 0.7037 0.5447 0.0931 0.244 Uiso 0.50 1 calc PR D 1
H15D H 0.7475 0.5590 0.0689 0.244 Uiso 0.50 1 calc PR D 1
H15E H 0.7456 0.5904 0.1177 0.244 Uiso 0.50 1 calc PR D 1
N157 N 0.5912(11) 0.6860(15) 0.5725(12) 0.153(10) Uiso 0.50 1 d P B 1
C158 C 0.5720(10) 0.6826(14) 0.5251(10) 0.111(8) Uiso 0.50 1 d P B 1
H15F H 0.5962 0.6943 0.5076 0.167 Uiso 0.50 1 calc PR B 1
H15G H 0.5454 0.7125 0.5177 0.167 Uiso 0.50 1 calc PR B 1
H15H H 0.5611 0.6387 0.5171 0.167 Uiso 0.50 1 calc PR B 1
C159 C 0.7732(12) 0.3949(15) 0.1446(14) 0.18(2) Uani 0.50 1 d P D 1
H18 H 0.7700 0.3727 0.1733 0.219 Uiso 0.50 1 calc PR D 1
H20 H 0.7676 0.3645 0.1184 0.219 Uiso 0.50 1 calc PR D 1
C160 C 0.7496(12) 0.4917(16) 0.7213(12) 0.126(9) Uiso 0.50 1 d P . .
C145 C 0.8195(11) 0.4331(12) 0.1487(14) 0.140(13) Uani 0.50 1 d P D 1
H21 H 0.8305 0.4490 0.1804 0.168 Uiso 0.50 1 calc PR D 1
H22 H 0.8446 0.4063 0.1398 0.168 Uiso 0.50 1 calc PR D 1
C148 C 0.6314(14) 0.7048(18) 0.6633(13) 0.160(13) Uiso 0.50 1 d PD B 1
H23 H 0.6109 0.6983 0.6860 0.192 Uiso 0.50 1 calc PR B 1
H14L H 0.6580 0.7334 0.6762 0.192 Uiso 0.50 1 calc PR B 1
C149 C 0.6036(16) 0.729(2) 0.6165(15) 0.197(18) Uiso 0.50 1 d PD B 1
H14M H 0.6212 0.7666 0.6080 0.236 Uiso 0.50 1 calc PR B 1
H14N H 0.5732 0.7459 0.6223 0.236 Uiso 0.50 1 calc PR B 1
C152 C 0.6486(17) 0.638(2) 0.6450(14) 0.21(2) Uiso 0.50 1 d PD B 1
H24 H 0.6824 0.6409 0.6434 0.257 Uiso 0.50 1 calc PR B 1
H29 H 0.6441 0.6027 0.6658 0.257 Uiso 0.50 1 calc PR B 1
C153 C 0.7741(10) 0.3531(16) 0.7577(10) 0.102(8) Uiso 0.50 1 d P . .
C157 C 0.7834(12) 0.4741(17) 0.7597(12) 0.132(10) Uiso 0.50 1 d P . .
C161 C 0.7406(11) 0.3693(18) 0.7193(12) 0.114(8) Uiso 0.50 1 d P . .
C162 C 0.7263(9) 0.3276(16) 0.7109(9) 0.095(7) Uiso 0.50 1 d P . .
C163 C 0.7235(5) 0.4134(8) 0.7018(6) 0.046(3) Uiso 0.50 1 d P . .
O130 O 0.3251(5) 0.9976(7) 0.2192(5) 0.089(4) Uiso 0.50 1 d P F 1
C130 C 0.4088(7) 0.9515(10) 0.1518(7) 0.078(5) Uiso 0.50 1 d P F 1
H13E H 0.4229 0.9724 0.1277 0.094 Uiso 0.50 1 calc PR F 1
H13F H 0.4323 0.9220 0.1698 0.094 Uiso 0.50 1 calc PR F 1
C131 C 0.3925(6) 0.9996(8) 0.1816(6) 0.063(4) Uiso 0.50 1 d P F 1
H13G H 0.4160 1.0045 0.2105 0.076 Uiso 0.50 1 calc PR F 1
H13H H 0.3883 1.0419 0.1660 0.076 Uiso 0.50 1 calc PR F 1
N131 N 0.3334(6) 0.9262(8) 0.1613(6) 0.076(4) Uiso 0.50 1 d P F 1
C132 C 0.3655(7) 0.9173(11) 0.1319(8) 0.081(5) Uiso 0.50 1 d P F 1
H13I H 0.3522 0.9347 0.1011 0.097 Uiso 0.50 1 calc PR F 1
H13M H 0.3721 0.8709 0.1289 0.097 Uiso 0.50 1 calc PR F 1
C133 C 0.3485(7) 0.9772(10) 0.1910(7) 0.073(5) Uiso 0.50 1 d P F 1
C134 C 0.2923(10) 0.8892(15) 0.1592(11) 0.127(9) Uiso 0.50 1 d P F 1
H13N H 0.2701 0.8988 0.1306 0.191 Uiso 0.50 1 calc PR F 1
H13O H 0.2777 0.8997 0.1854 0.191 Uiso 0.50 1 calc PR F 1
H13P H 0.3005 0.8434 0.1601 0.191 Uiso 0.50 1 calc PR F 1
C137 C 0.8194(11) 0.5739(15) 0.2404(12) 0.276(15) Uiso 1 1 d D . .
H13Q H 0.8280 0.5602 0.2112 0.332 Uiso 1 1 calc R . .
H13R H 0.8327 0.5422 0.2643 0.332 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O19 Cu1 N2 91.1(3) . .
O19 Cu1 N4 88.6(3) . .
N2 Cu1 N4 159.5(3) . .
O19 Cu1 N6 170.0(3) . 4_565
N2 Cu1 N6 89.9(2) . 4_565
N4 Cu1 N6 87.0(2) . 4_565
O19 Cu1 O20 96.4(3) . .
N2 Cu1 O20 101.1(3) . .
N4 Cu1 O20 99.4(3) . .
N6 Cu1 O20 93.2(2) 4_565 .
C3 O1 C22 117.3(10) . .
C27 N1 C26 118.0(6) . .
C27 N1 Cu2 121.3(5) . 1_454
C26 N1 Cu2 120.6(5) . 1_454
C6 C1 C2 119.3(8) . .
C6 C1 C21 123.1(7) . .
C2 C1 C21 117.6(8) . .
F2 B1 F1 116.1(12) . .
F2 B1 F4 113.4(8) . .
F1 B1 F4 111.9(11) . .
F2 B1 F3 116.1(13) . .
F1 B1 F3 88.4(10) . .
F4 B1 F3 108.4(11) . .
O34 Cu2 N5 91.5(2) . .
O34 Cu2 N1 89.6(2) . 1_656
N5 Cu2 N1 178.8(2) . 1_656
O34 Cu2 N3 176.9(2) . 4_676
N5 Cu2 N3 90.4(2) . 4_676
N1 Cu2 N3 88.5(2) 1_656 4_676
O34 Cu2 O22 91.4(2) . 4_676
N5 Cu2 O22 89.9(2) . 4_676
N1 Cu2 O22 89.7(2) 1_656 4_676
N3 Cu2 O22 91.1(2) 4_676 4_676
C10 O4 C29 116.2(8) . .
C69 N4 C68 117.7(7) . .
C69 N4 Cu1 123.9(5) . .
C68 N4 Cu1 117.7(5) . .
C72 O14 C59 117.6(5) . .
C23 O2 C4 119.7(7) . .
C34 N2 C33 118.2(7) . .
C34 N2 Cu1 120.4(6) . .
C33 N2 Cu1 121.4(5) . .
C3 C2 C1 120.9(10) . .
F6 B2 F7 112.4(10) . .
F6 B2 F8 109.3(9) . .
F7 B2 F8 111.6(9) . .
F6 B2 F5 107.3(11) . .
F7 B2 F5 106.4(9) . .
F8 B2 F5 109.7(9) . .
C40 N3 C41 118.7(6) . .
C40 N3 Cu2 120.8(5) . 4_475
C41 N3 Cu2 120.3(5) . 4_475
O1 C3 C4 117.4(10) . .
O1 C3 C2 124.0(11) . .
C4 C3 C2 118.6(8) . .
F9 B3 F12 111.2(9) . .
F9 B3 F11 106.7(10) . .
F12 B3 F11 110.1(10) . .
F9 B3 F10 112.7(9) . .
F12 B3 F10 110.0(10) . .
F11 B3 F10 105.9(9) . .
C5 C4 C3 122.6(8) . .
C5 C4 O2 118.3(9) . .
C3 C4 O2 118.7(9) . .
F14 B4 F16 137.4(15) . .
F14 B4 F13 109.1(13) . .
F16 B4 F13 113.5(12) . .
F14 B4 F15 74.0(14) . .
F16 B4 F15 96.6(12) . .
F13 B4 F15 103.5(14) . .
F14 B4 F15A 81.5(15) . .
F16 B4 F15A 90.3(13) . .
F13 B4 F15A 100.0(14) . .
F15 B4 F15A 150.4(13) . .
C30 O5 C11 116.8(6) . .
C75 N5 C76 118.8(6) . .
C75 N5 Cu2 121.1(5) . .
C76 N5 Cu2 120.1(5) . .
C4 C5 C6 119.3(9) . .
C82 N6 C83 118.1(7) . .
C82 N6 Cu1 123.4(5) . 4_566
C83 N6 Cu1 118.1(5) . 4_566
C1 C6 C5 119.1(8) . .
C1 C6 C7 124.3(7) . .
C5 C6 C7 116.5(8) . .
C17 O7 C36 116.2(6) . .
C85 N7 C89 114.6(17) . .
C85 N7 C88 123.4(17) . .
C89 N7 C88 121.9(18) . .
C8 C7 C6 111.5(6) . .
C37 O8 C18 116.3(6) . .
C90 N8 C93 117.1(13) . .
C90 N8 C94 124.9(13) . .
C93 N8 C94 117.3(13) . .
C9 C8 C13 120.3(7) . .
C9 C8 C7 116.8(7) . .
C13 C8 C7 123.0(7) . .
C95 N9 C98 118.6(8) . .
C95 N9 C99 119.3(9) . .
C98 N9 C99 120.9(8) . .
C8 C9 C10 121.2(7) . .
C46 O10 C64 116.6(7) . .
C100 N10 C103 121.1(9) . .
C100 N10 C104 111.3(12) . .
C103 N10 C104 119.2(11) . .
O4 C10 C11 117.1(8) . .
O4 C10 C9 125.6(8) . .
C11 C10 C9 117.3(7) . .
C65 O11 C45 116.8(6) . .
C105 N11 C109 120.7(14) . .
C105 N11 C108 113.4(10) . .
C109 N11 C108 125.8(13) . .
C12 C11 C10 122.6(7) . .
C12 C11 O5 117.4(7) . .
C10 C11 O5 119.7(7) . .
C110 N12 C114 125.7(12) . .
C110 N12 C113 118.1(14) . .
C114 N12 C113 115.8(14) . .
C11 C12 C13 120.3(7) . .
C60 O13 C71 116.7(6) . .
C115 N13 C118 121.5(14) . .
C115 N13 C119 119.8(14) . .
C118 N13 C119 118.2(14) . .
C12 C13 C8 118.1(7) . .
C12 C13 C14 118.3(6) . .
C8 C13 C14 123.6(7) . .
B4 F14 F15 67.2(13) . .
C120 N14 C124 121.1(10) . .
C120 N14 C123 116.9(9) . .
C124 N14 C123 121.9(9) . .
C15 C14 C13 114.7(6) . .
C125 N15 C128 115.8(15) . .
C125 N15 C129 122.7(15) . .
C128 N15 C129 118.2(15) . .
C20 C15 C16 119.8(6) . .
C20 C15 C14 121.6(6) . .
C16 C15 C14 118.6(6) . .
C53 O16 C78 115.4(5) . .
C17 C16 C15 121.6(7) . .
C79 O17 C52 116.2(5) . .
C135 N17 C138 116(2) . .
C135 N17 C139 124(2) . .
C138 N17 C139 118(2) . .
O7 C17 C16 126.7(7) . .
O7 C17 C18 116.4(6) . .
C16 C17 C18 116.9(7) . .
C140 N18 C143 114.3(7) . .
C140 N18 C144 123.5(7) . .
C143 N18 C144 121.8(7) . .
C19 C18 O8 120.4(7) . .
C19 C18 C17 122.2(7) . .
O8 C18 C17 117.4(7) . .
C18 C19 C20 121.2(7) . .
C85 O20 Cu1 159.6(8) . .
C15 C20 C19 118.3(7) . .
C15 C20 C21 124.2(6) . .
C19 C20 C21 117.3(7) . .
C20 C21 C1 112.4(6) . .
C95 O22 Cu2 152.6(6) . 4_475
O3 C23 O2 123.9(7) . .
O3 C23 C24 124.6(8) . .
O2 C23 C24 111.5(7) . .
C25 C24 C28 120.6(7) . .
C25 C24 C23 118.7(8) . .
C28 C24 C23 120.7(7) . .
C24 C25 C26 117.8(8) . .
N1 C26 C25 122.4(7) . .
N1 C27 C28 123.5(8) . .
C24 C28 C27 117.5(7) . .
O6 C30 O5 125.1(8) . .
O6 C30 C31 124.1(8) . .
O5 C30 C31 110.9(7) . .
C35 C31 C32 118.9(8) . .
C35 C31 C30 122.9(7) . .
C32 C31 C30 118.2(7) . .
C33 C32 C31 118.1(8) . .
N2 C33 C32 122.8(8) . .
N2 C34 C35 122.9(8) . .
C34 C35 C31 118.9(8) . .
O9 C37 O8 122.3(8) . .
O9 C37 C38 124.4(8) . .
O8 C37 C38 113.3(7) . .
C39 C38 C42 119.0(7) . .
C39 C38 C37 118.3(8) . .
C42 C38 C37 122.6(7) . .
C38 C39 C40 118.9(8) . .
N3 C40 C39 122.1(8) . .
N3 C41 C42 122.4(7) . .
C41 C42 C38 118.7(7) . .
C48 C43 C44 119.1(7) . .
C48 C43 C63 124.2(7) . .
C44 C43 C63 116.7(7) . .
C45 C44 C43 119.7(7) . .
C44 C45 C46 122.5(7) . .
C44 C45 O11 118.6(6) . .
C46 C45 O11 118.6(7) . .
O10 C46 C45 117.2(7) . .
O10 C46 C47 125.1(8) . .
C45 C46 C47 117.7(7) . .
C46 C47 C48 121.6(8) . .
C43 C48 C47 119.3(7) . .
C43 C48 C49 123.6(7) . .
C47 C48 C49 117.1(7) . .
C50 C49 C48 110.9(6) . .
C51 C50 C55 119.3(7) . .
C51 C50 C49 117.8(6) . .
C55 C50 C49 122.8(7) . .
C52 C51 C50 120.0(7) . .
C51 C52 C53 122.2(7) . .
C51 C52 O17 118.6(6) . .
C53 C52 O17 119.2(7) . .
O16 C53 C54 126.5(6) . .
O16 C53 C52 115.8(6) . .
C54 C53 C52 117.7(7) . .
C53 C54 C55 121.7(7) . .
C50 C55 C54 119.0(7) . .
C50 C55 C56 123.1(6) . .
C54 C55 C56 117.9(6) . .
C55 C56 C57 114.0(6) . .
C58 C57 C62 119.2(6) . .
C58 C57 C56 117.2(6) . .
C62 C57 C56 123.7(6) . .
C57 C58 C59 120.7(6) . .
C60 C59 C58 121.4(6) . .
C60 C59 O14 119.9(6) . .
C58 C59 O14 118.5(6) . .
O13 C60 C59 117.2(6) . .
O13 C60 C61 125.5(6) . .
C59 C60 C61 117.3(6) . .
C62 C61 C60 122.1(6) . .
C61 C62 C57 119.3(6) . .
C61 C62 C63 116.2(6) . .
C57 C62 C63 124.5(6) . .
C62 C63 C43 113.9(5) . .
O12 C65 O11 124.3(7) . .
O12 C65 C66 124.0(7) . .
O11 C65 C66 111.6(6) . .
C67 C66 C70 119.3(7) . .
C67 C66 C65 119.3(7) . .
C70 C66 C65 121.4(7) . .
C66 C67 C68 118.2(7) . .
N4 C68 C67 123.3(7) . .
N4 C69 C70 122.8(8) . .
C66 C70 C69 118.7(7) . .
O15 C72 O14 124.0(6) . .
O15 C72 C73 124.1(6) . .
O14 C72 C73 111.9(6) . .
C77 C73 C74 119.1(7) . .
C77 C73 C72 122.1(6) . .
C74 C73 C72 118.8(6) . .
C73 C74 C75 118.5(7) . .
N5 C75 C74 122.5(6) . .
N5 C76 C77 122.7(7) . .
C76 C77 C73 118.5(6) . .
O18 C79 O17 123.6(7) . .
O18 C79 C80 125.3(6) . .
O17 C79 C80 111.1(5) . .
C81 C80 C84 118.5(7) . .
C81 C80 C79 119.0(6) . .
C84 C80 C79 122.5(7) . .
C82 C81 C80 119.9(7) . .
N6 C82 C81 122.1(7) . .
N6 C83 C84 122.4(7) . .
C83 C84 C80 118.9(7) . .
O20 C85 N7 141.1(14) . .
O20 C85 C86 115.9(13) . .
N7 C85 C86 103.0(14) . .
C87 C86 C85 101(2) . .
N7 C88 C87 94.6(17) . .
O21 C90 N8 128.3(13) . .
O21 C90 C91 123.3(14) . .
N8 C90 C91 108.3(14) . .
C90 C91 C92 103.8(16) . .
C91 C92 C93 102.3(15) . .
N8 C93 C92 100.7(13) . .
O22 C95 N9 128.6(8) . .
O22 C95 C96 124.9(8) . .
N9 C95 C96 106.4(7) . .
C97 C96 C95 104.8(7) . .
C96 C97 C98 105.5(7) . .
N9 C98 C97 100.1(7) . .
O23 C100 N10 131.0(9) . .
O23 C100 C101 131.8(10) . .
N10 C100 C101 97.0(9) . .
C100 C101 C102 120.5(11) . .
C101 C102 C103 101.5(10) . .
N10 C103 C102 99.9(8) . .
O24 C105 N11 129.6(13) . .
O24 C105 C106 125.1(11) . .
N11 C105 C106 105.3(11) . .
C107 C106 C105 106.7(10) . .
C108 C107 C106 108.2(12) . .
C107 C108 N11 105.0(10) . .
O25 C110 N12 122.5(11) . .
O25 C110 C111 127.9(10) . .
N12 C110 C111 109.6(10) . .
C110 C111 C112 105.6(15) . .
C111 C112 C113 105.8(13) . .
N12 C113 C112 98.9(12) . .
O26 C115 N13 131.2(15) . .
O26 C115 C116 126.0(13) . .
N13 C115 C116 102.8(12) . .
C117 C116 C115 108.6(15) . .
C116 C117 C118 104.5(15) . .
N13 C118 C117 98.5(14) . .
O27 C120 N14 128.3(9) . .
O27 C120 C121 125.9(8) . .
N14 C120 C121 105.7(8) . .
C122 C121 C120 106.4(9) . .
C121 C122 C123 105.7(10) . .
N14 C123 C122 103.4(8) . .
O28 C125 N15 127(2) . .
O28 C125 C126 127(2) . .
N15 C125 C126 105.2(13) . .
C127 C126 C125 110.0(14) . .
C126 C127 C128 102.1(11) . .
N15 C128 C127 104.7(14) . .
N17 C135 O30 123(2) . .
N17 C135 C136 115(2) . .
O30 C135 C136 121(2) . .
C135 C136 C137 93(2) . .
N17 C138 C137 99(3) . .
O31 C140 N18 126.2(8) . .
O31 C140 C141 125.7(7) . .
N18 C140 C141 108.0(6) . .
C140 C141 C142 103.6(7) . .
C141 C142 C143 103.9(8) . .
N18 C143 C142 101.9(7) . .
C86 C87 C88 111(2) . .
B4 F15 F14 38.9(6) . .
C163 O32 C146 94(4) . .
C163 O32 C161 63(3) . .
C146 O32 C161 155(4) . .
C163 O32 C162 106(4) . .
C146 O32 C162 159(4) . .
C161 O32 C162 44(2) . .
C163 O32 N150 40(2) . .
C146 O32 N150 54.0(19) . .
C161 O32 N150 103(3) . .
C162 O32 N150 147(3) . .
C163 O32 C147 26(2) . .
C146 O32 C147 120(3) . .
C161 O32 C147 37(2) . .
C162 O32 C147 80(2) . .
N150 O32 C147 66.5(16) . .
O32 C146 N150 88(2) . .
O32 C146 C163 37.5(19) . .
N150 C146 C163 50.3(11) . .
C162 O37 C161 50(3) 3_666 3_666
C162 O37 C153 113(4) 3_666 3_666
C161 O37 C153 63(2) 3_666 3_666
O152 C147 C161 96(3) . .
O152 C147 C163 154(3) . .
C161 C147 C163 58(2) . .
O152 C147 C157 68(2) . .
C161 C147 C157 163(3) . .
C163 C147 C157 137(2) . .
O152 C147 C160 122(3) . .
C161 C147 C160 140(3) . .
C163 C147 C160 83.6(19) . .
C157 C147 C160 53.6(18) . .
O152 C147 C153 38.7(17) . .
C161 C147 C153 58(2) . .
C163 C147 C153 115(2) . .
C157 C147 C153 107(2) . .
C160 C147 C153 160(2) . .
O152 C147 O32 135(2) . .
C161 C147 O32 39(2) . .
C163 C147 O32 18.7(14) . .
C157 C147 O32 156(2) . .
C160 C147 O32 102(2) . .
C153 C147 O32 96.7(19) . .
O152 C147 N150 171(2) . .
C161 C147 N150 91(2) . .
C163 C147 N150 33.4(11) . .
C157 C147 N150 103.9(17) . .
C160 C147 N150 50.4(15) . .
C153 C147 N150 148.8(19) . .
O32 C147 N150 52.1(13) . .
C154 N39 C155 114(2) . .
C154 N39 C156 125(3) . .
C155 N39 C156 119(2) . .
C163 N150 C146 66.3(15) . .
C163 N150 C160 84(2) . .
C146 N150 C160 150(2) . .
C163 N150 O32 28.1(14) . .
C146 N150 O32 38.4(13) . .
C160 N150 O32 112(2) . .
C163 N150 C147 33.4(11) . .
C146 N150 C147 99.6(15) . .
C160 N150 C147 51.3(14) . .
O32 N150 C147 61.4(15) . .
O145 C151 C152 129(2) . .
O145 C151 N157 110(2) . .
C152 C151 N157 120(3) . .
C153 O152 C147 96(3) . .
C153 O152 C157 165(4) . .
C147 O152 C157 68(2) . .
C153 O152 C161 54(3) . .
C147 O152 C161 42.3(17) . .
C157 O152 C161 110(3) . .
N39 C154 O153 129(3) . .
N39 C154 C159 115(2) . .
O153 C154 C159 113(3) . .
N39 C155 C145 102(2) . .
C158 N157 C149 147(3) . .
C158 N157 C151 123(3) . .
C149 N157 C151 90(2) . .
C145 C159 C154 92(2) . .
C157 C160 N150 141(3) . .
C157 C160 C147 63(2) . .
N150 C160 C147 78.4(19) . .
C157 C160 C163 102(3) . .
N150 C160 C163 39.3(12) . .
C147 C160 C163 39.2(11) . .
C155 C145 C159 104(3) . .
C149 C148 C152 97(3) . .
C148 C149 N157 124(3) . .
C151 C152 C148 107(3) . .
O152 C153 O37 144(4) . 3_666
O152 C153 C161 90(3) . .
O37 C153 C161 55(2) 3_666 .
O152 C153 C147 45(2) . .
O37 C153 C147 99(2) 3_666 .
C161 C153 C147 44.8(18) . .
O152 C153 C162 121(3) . .
O37 C153 C162 23.4(13) 3_666 .
C161 C153 C162 31.3(17) . .
C147 C153 C162 75.7(17) . .
C160 C157 C147 64(2) . .
C160 C157 O152 107(3) . .
C147 C157 O152 43.3(14) . .
C162 C161 C163 119(4) . .
C162 C161 C147 169(4) . .
C163 C161 C147 62(2) . .
C162 C161 O32 77(3) . .
C163 C161 O32 43(2) . .
C147 C161 O32 104(3) . .
C162 C161 O37 39(3) . 3_666
C163 C161 O37 156(5) . 3_666
C147 C161 O37 138(4) . 3_666
O32 C161 O37 115(5) . 3_666
C162 C161 C153 101(4) . .
C163 C161 C153 139(4) . .
C147 C161 C153 77(3) . .
O32 C161 C153 175(4) . .
O37 C161 C153 62(3) 3_666 .
C162 C161 O152 137(4) . .
C163 C161 O152 103(3) . .
C147 C161 O152 41.5(17) . .
O32 C161 O152 146(4) . .
O37 C161 O152 98(4) 3_666 .
C153 C161 O152 36.1(17) . .
O37 C162 C161 91(5) 3_666 .
O37 C162 O32 150(6) 3_666 .
C161 C162 O32 60(3) . .
O37 C162 C163 124(5) 3_666 .
C161 C162 C163 33(2) . .
O32 C162 C163 27.0(16) . .
O37 C162 C153 43(4) 3_666 .
C161 C162 C153 48(3) . .
O32 C162 C153 107(3) . .
C163 C162 C153 80.4(19) . .
O32 C163 C161 75(3) . .
O32 C163 N150 112(3) . .
C161 C163 N150 173(3) . .
O32 C163 C147 135(3) . .
C161 C163 C147 61(2) . .
N150 C163 C147 113(2) . .
O32 C163 C146 48(3) . .
C161 C163 C146 123(2) . .
N150 C163 C146 63.4(14) . .
C147 C163 C146 175.6(19) . .
O32 C163 C162 47(3) . .
C161 C163 C162 28(2) . .
N150 C163 C162 158(2) . .
C147 C163 C162 88.3(16) . .
C146 C163 C162 95.1(15) . .
O32 C163 C160 167(3) . .
C161 C163 C160 117(3) . .
N150 C163 C160 56.2(15) . .
C147 C163 C160 57.3(15) . .
C146 C163 C160 119.1(17) . .
C162 C163 C160 145.5(18) . .
C132 C130 C131 103.0(17) . .
C133 C131 C130 107.3(16) . .
C133 N131 C134 127.1(19) . .
C133 N131 C132 109.2(16) . .
C134 N131 C132 124(2) . .
N131 C132 C130 107.6(18) . .
O130 C133 N131 122.6(18) . .
O130 C133 C131 129.7(19) . .
N131 C133 C131 107.7(16) . .
C138 C137 C136 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O19 1.959(6) .
Cu1 N2 1.985(7) .
Cu1 N4 1.991(6) .
Cu1 N6 2.024(6) 4_565
Cu1 O20 2.169(7) .
F1 B1 1.312(13) .
O1 C3 1.356(12) .
O1 C22 1.396(18) .
N1 C27 1.329(10) .
N1 C26 1.331(10) .
N1 Cu2 2.024(6) 1_454
C1 C6 1.382(12) .
C1 C2 1.414(12) .
C1 C21 1.515(11) .
B1 F2 1.300(13) .
B1 F4 1.355(13) .
B1 F3 1.367(15) .
Cu2 O34 2.003(4) .
Cu2 N5 2.019(6) .
Cu2 N1 2.024(6) 1_656
Cu2 N3 2.036(5) 4_676
Cu2 O22 2.282(5) 4_676
O4 C10 1.365(10) .
O4 C29 1.446(13) .
N4 C69 1.335(11) .
N4 C68 1.346(11) .
O6 C30 1.198(10) .
O14 C72 1.337(8) .
O14 C59 1.401(8) .
O2 C23 1.340(11) .
O2 C4 1.411(10) .
N2 C34 1.333(10) .
N2 C33 1.359(11) .
C2 C3 1.384(14) .
B2 F6 1.330(14) .
B2 F7 1.335(12) .
B2 F8 1.390(12) .
B2 F5 1.391(15) .
O3 C23 1.219(10) .
N3 C40 1.318(10) .
N3 C41 1.336(9) .
N3 Cu2 2.036(5) 4_475
C3 C4 1.367(16) .
B3 F9 1.342(13) .
B3 F12 1.376(12) .
B3 F11 1.381(14) .
B3 F10 1.392(13) .
C4 C5 1.367(13) .
B4 F14 1.115(15) .
B4 F16 1.277(15) .
B4 F13 1.348(16) .
B4 F15 1.64(2) .
B4 F15A 1.71(3) .
O5 C30 1.339(10) .
O5 C11 1.424(9) .
N5 C75 1.329(9) .
N5 C76 1.348(9) .
C5 C6 1.424(11) .
N6 C82 1.340(10) .
N6 C83 1.341(10) .
N6 Cu1 2.024(6) 4_566
C6 C7 1.527(12) .
O7 C17 1.360(9) .
O7 C36 1.425(11) .
N7 C85 1.249(18) .
N7 C89 1.40(2) .
N7 C88 1.43(2) .
C7 C8 1.512(11) .
O8 C37 1.325(10) .
O8 C18 1.410(9) .
N8 C90 1.251(15) .
N8 C93 1.379(17) .
N8 C94 1.398(18) .
C8 C9 1.390(11) .
C8 C13 1.400(10) .
O9 C37 1.185(11) .
N9 C95 1.303(11) .
N9 C98 1.443(12) .
N9 C99 1.485(11) .
C9 C10 1.392(12) .
O10 C46 1.375(10) .
O10 C64 1.448(12) .
N10 C100 1.323(13) .
N10 C103 1.443(13) .
N10 C104 1.501(18) .
C10 C11 1.385(12) .
O11 C65 1.331(9) .
O11 C45 1.415(9) .
N11 C105 1.363(15) .
N11 C109 1.420(16) .
N11 C108 1.458(16) .
C11 C12 1.364(11) .
O12 C65 1.202(9) .
N12 C110 1.327(13) .
N12 C114 1.39(2) .
N12 C113 1.396(17) .
C12 C13 1.400(10) .
O13 C60 1.356(8) .
O13 C71 1.446(10) .
N13 C115 1.353(16) .
N13 C118 1.429(19) .
N13 C119 1.457(18) .
C13 C14 1.536(10) .
F14 F15 1.71(2) .
N14 C120 1.294(11) .
N14 C124 1.420(15) .
N14 C123 1.473(13) .
C14 C15 1.523(10) .
O15 C72 1.210(8) .
N15 C125 1.31(2) .
N15 C128 1.379(17) .
N15 C129 1.516(19) .
C15 C20 1.402(11) .
C15 C16 1.409(10) .
O16 C53 1.365(9) .
O16 C78 1.441(9) .
C16 C17 1.392(10) .
O17 C79 1.357(8) .
O17 C52 1.427(9) .
N17 C135 1.25(3) .
N17 C138 1.40(3) .
N17 C139 1.44(3) .
C17 C18 1.418(11) .
O18 C79 1.196(8) .
N18 C140 1.335(10) .
N18 C143 1.437(10) .
N18 C144 1.440(11) .
C18 C19 1.350(11) .
C19 C20 1.408(11) .
O20 C85 1.186(12) .
C20 C21 1.510(11) .
O21 C90 1.232(15) .
O22 C95 1.192(9) .
O22 Cu2 2.282(5) 4_475
O23 C100 1.200(10) .
C23 C24 1.490(11) .
O24 C105 1.203(14) .
C24 C25 1.364(12) .
C24 C28 1.374(12) .
O25 C110 1.210(11) .
C25 C26 1.408(11) .
O26 C115 1.194(15) .
O27 C120 1.204(9) .
C27 C28 1.385(11) .
O28 C125 1.152(18) .
O30 C135 1.27(3) .
C30 C31 1.495(12) .
O31 C140 1.232(9) .
C31 C35 1.385(12) .
C31 C32 1.409(12) .
C32 C33 1.373(12) .
C34 C35 1.379(11) .
C37 C38 1.477(12) .
C38 C39 1.366(12) .
C38 C42 1.377(11) .
C39 C40 1.391(12) .
C41 C42 1.377(10) .
C43 C48 1.387(11) .
C43 C44 1.401(11) .
C43 C63 1.533(11) .
C44 C45 1.366(11) .
C45 C46 1.376(11) .
C46 C47 1.378(12) .
C47 C48 1.400(12) .
C48 C49 1.522(11) .
C49 C50 1.520(11) .
C50 C51 1.394(11) .
C50 C55 1.398(10) .
C51 C52 1.360(11) .
C52 C53 1.399(11) .
C53 C54 1.373(10) .
C54 C55 1.403(10) .
C55 C56 1.512(10) .
C56 C57 1.542(9) .
C57 C58 1.382(9) .
C57 C62 1.401(10) .
C58 C59 1.388(10) .
C59 C60 1.386(10) .
C60 C61 1.403(10) .
C61 C62 1.383(10) .
C62 C63 1.525(9) .
C65 C66 1.488(11) .
C66 C67 1.380(11) .
C66 C70 1.385(11) .
C67 C68 1.386(12) .
C69 C70 1.387(11) .
C72 C73 1.481(10) .
C73 C77 1.391(11) .
C73 C74 1.393(10) .
C74 C75 1.396(10) .
C76 C77 1.386(10) .
C79 C80 1.481(10) .
C80 C81 1.367(10) .
C80 C84 1.382(10) .
C81 C82 1.364(11) .
C83 C84 1.370(11) .
C85 C86 1.62(2) .
C86 C87 1.39(3) .
C88 C87 1.55(3) .
C90 C91 1.464(19) .
C91 C92 1.47(2) .
C92 C93 1.54(2) .
C95 C96 1.539(12) .
C96 C97 1.494(13) .
C97 C98 1.570(14) .
C100 C101 1.344(18) .
C101 C102 1.419(19) .
C102 C103 1.468(14) .
C105 C106 1.506(16) .
C106 C107 1.465(17) .
C107 C108 1.428(18) .
C110 C111 1.444(17) .
C111 C112 1.48(2) .
C112 C113 1.62(3) .
C115 C116 1.57(2) .
C116 C117 1.45(2) .
C117 C118 1.67(3) .
C120 C121 1.587(14) .
C121 C122 1.464(15) .
C122 C123 1.547(17) .
C125 C126 1.45(2) .
C126 C127 1.45(2) .
C127 C128 1.54(2) .
C135 C136 1.47(3) .
C136 C137 1.60(3) .
C138 C137 1.43(3) .
C140 C141 1.503(11) .
C141 C142 1.509(13) .
C142 C143 1.533(14) .
O32 C163 0.85(3) .
O32 C146 1.05(3) .
O32 C161 1.21(4) .
O32 C162 1.37(4) .
O32 N150 1.68(4) .
O32 C147 1.87(4) .
O145 C151 1.30(2) .
C146 N150 1.36(2) .
C146 C163 1.39(2) .
O37 C162 0.79(5) 3_666
O37 C161 1.27(4) 3_666
O37 C153 1.38(5) 3_666
C147 O152 1.14(3) .
C147 C161 1.16(3) .
C147 C163 1.17(2) .
C147 C157 1.54(4) .
C147 C160 1.56(3) .
C147 C153 1.60(4) .
C147 N150 1.95(3) .
N39 C154 1.16(3) .
N39 C155 1.36(3) .
N39 C156 1.39(4) .
N150 C163 1.17(2) .
N150 C160 1.54(4) .
C151 C152 1.44(4) .
C151 N157 1.60(4) .
O152 C153 1.01(3) .
O152 C157 1.54(4) .
O152 C161 1.71(5) .
O153 C154 1.41(4) .
C154 C159 1.54(4) .
C155 C145 1.49(4) .
N157 C158 1.41(4) .
N157 C149 1.57(5) .
C159 C145 1.54(5) .
C160 C157 1.40(5) .
C160 C163 1.84(4) .
C148 C149 1.55(4) .
C148 C152 1.60(4) .
C153 O37 1.38(5) 3_666
C153 C161 1.39(4) .
C153 C162 1.84(4) .
C161 C162 0.97(4) .
C161 C163 1.12(3) .
C161 O37 1.27(4) 3_666
C162 O37 0.79(5) 3_666
C162 C163 1.80(4) .
O130 C133 1.25(2) .
C130 C132 1.46(3) .
C130 C131 1.47(3) .
C131 C133 1.43(3) .
N131 C133 1.39(3) .
N131 C134 1.40(3) .
N131 C132 1.41(3) .
