#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:16:37 +0100 (vie 08 de nov de 2019) $
#$Revision: 224458 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/91/7049136.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_7049136
loop_
_publ_author_name
'Nicholls, Thomas P.'
'Caporale, Chiara'
'Massi, Massimiliano'
'Gardiner, Michael G.'
'Bissember, Alex C.'
_publ_section_title
;
 Synthesis and characterisation of homoleptic
 2,9-diaryl-1,10-phenanthroline copper(i) complexes: influencing
 selectivity in photoredox-catalysed atom-transfer radical addition
 reactions.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7290
_journal_page_last               7301
_journal_paper_doi               10.1039/c8dt04116d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C184 H244 Cu2 F12 N10 O11 P2'
_chemical_formula_weight         3188.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-25 deposited with the CCDC.    2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.219(9)
_cell_length_b                   15.561(3)
_cell_length_c                   26.670(5)
_cell_measurement_reflns_used    46557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.246
_cell_measurement_theta_min      0.966
_cell_volume                     17496(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.751
_diffrn_measured_fraction_theta_max 0.751
_diffrn_measurement_device_type  '3-ID1 Australian Synchrotron'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.751
_diffrn_reflns_Laue_measured_fraction_max 0.751
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            156936
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_theta_full        32.246
_diffrn_reflns_theta_max         32.246
_diffrn_reflns_theta_min         0.966
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             6808
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2150
_refine_ls_number_reflns         46557
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1243P)²+4.8397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27444
_reflns_number_total             46557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04116d2.cif
_cod_data_source_block           as92tn06
_cod_depositor_comments
'Adding full bibliography for 7049133--7049136.cif.'
_cod_database_code               7049136
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 1.03511(3) 0.250000 0.05976(16) Uani 1 2 d S T P . .
O1 O 0.37618(5) 0.80957(14) 0.24584(9) 0.0573(5) Uani 1 1 d . . . . .
O2 O 0.48772(8) 1.25843(17) 0.44847(13) 0.0924(10) Uani 1 1 d . . . . .
N1 N 0.46884(6) 1.13162(16) 0.25255(13) 0.0630(7) Uani 1 1 d . . . . .
N2 N 0.49507(6) 0.93892(16) 0.29878(13) 0.0621(7) Uani 1 1 d . . . . .
C1 C 0.48397(8) 1.2096(2) 0.2535(2) 0.0791(12) Uani 1 1 d . . . . .
C2 C 0.46920(9) 1.2885(2) 0.2600(2) 0.0995(17) Uani 1 1 d . . . . .
C3 C 0.43850(9) 1.2851(2) 0.2706(2) 0.1036(18) Uani 1 1 d . . . . .
H3 H 0.428270 1.336358 0.277531 0.124 Uiso 1 1 calc R U . . .
C4 C 0.42364(8) 1.2071(2) 0.2706(2) 0.0864(14) Uani 1 1 d . . . . .
H4 H 0.403013 1.204400 0.277468 0.104 Uiso 1 1 calc R U . . .
C5 C 0.43904(7) 1.1299(2) 0.26034(16) 0.0642(9) Uani 1 1 d . . . . .
C6 C 0.48552(10) 1.3680(2) 0.2556(3) 0.128(3) Uani 1 1 d . . . . .
H6 H 0.475767 1.421038 0.260640 0.153 Uiso 1 1 calc R U . . .
C7 C 0.48725(7) 0.9399(2) 0.34509(17) 0.0655(9) Uani 1 1 d . . . . .
C8 C 0.48035(8) 0.8629(2) 0.36912(18) 0.0745(11) Uani 1 1 d . . . . .
H8 H 0.474056 0.865511 0.401040 0.089 Uiso 1 1 calc R U . . .
C9 C 0.48274(8) 0.7855(2) 0.3465(2) 0.0832(13) Uani 1 1 d . . . . .
H9 H 0.478718 0.734002 0.363106 0.100 Uiso 1 1 calc R U . . .
C10 C 0.49127(8) 0.7821(2) 0.2981(2) 0.0789(13) Uani 1 1 d . . . . .
C11 C 0.49619(7) 0.86074(19) 0.27501(15) 0.0642(9) Uani 1 1 d . . . . .
C12 C 0.49533(9) 0.7024(2) 0.27247(18) 0.0886(16) Uani 1 1 d . . . . .
H12 H 0.491348 0.649332 0.287504 0.106 Uiso 1 1 calc R U . . .
C13 C 0.42153(7) 1.04710(19) 0.25547(13) 0.0535(7) Uani 1 1 d . . . . .
C14 C 0.40199(7) 1.0270(2) 0.28864(13) 0.0568(7) Uani 1 1 d . . . . .
H14 H 0.400097 1.067145 0.314644 0.068 Uiso 1 1 calc R U . . .
C15 C 0.38493(7) 0.9498(2) 0.28530(12) 0.0527(7) Uani 1 1 d . . . . .
C16 C 0.38906(6) 0.89159(19) 0.24700(11) 0.0459(6) Uani 1 1 d . . . . .
C17 C 0.40475(6) 0.91466(18) 0.20766(11) 0.0446(6) Uani 1 1 d . . . . .
C18 C 0.42202(6) 0.99143(18) 0.21473(11) 0.0473(6) Uani 1 1 d . . . . .
H18 H 0.434538 1.006157 0.190855 0.057 Uiso 1 1 calc R U . . .
C19 C 0.39727(10) 0.7469(2) 0.27354(16) 0.0732(10) Uani 1 1 d . . . . .
H19A H 0.386588 0.691023 0.270983 0.110 Uiso 1 1 calc R U . . .
H19B H 0.416141 0.742688 0.258952 0.110 Uiso 1 1 calc R U . . .
H19C H 0.403592 0.763945 0.309731 0.110 Uiso 1 1 calc R U . . .
C20 C 0.36267(8) 0.9335(2) 0.32253(13) 0.0612(8) Uani 1 1 d . . . . .
C21 C 0.35094(18) 1.0185(3) 0.3391(3) 0.148(3) Uani 1 1 d . . . . .
H21A H 0.368902 1.051035 0.359110 0.222 Uiso 1 1 calc R U . . .
H21B H 0.335492 1.007748 0.360362 0.222 Uiso 1 1 calc R U . . .
H21C H 0.340846 1.051669 0.308679 0.222 Uiso 1 1 calc R U . . .
C22 C 0.38085(13) 0.8858(4) 0.3699(2) 0.1033(16) Uani 1 1 d . . . . .
H22A H 0.387210 0.829105 0.359794 0.155 Uiso 1 1 calc R U . . .
H22B H 0.367237 0.878941 0.394598 0.155 Uiso 1 1 calc R U . . .
H22C H 0.399781 0.918804 0.385883 0.155 Uiso 1 1 calc R U . . .
C23 C 0.33346(13) 0.8819(7) 0.2980(2) 0.180(4) Uani 1 1 d . . . . .
H23A H 0.321416 0.913037 0.267989 0.270 Uiso 1 1 calc R U . . .
H23B H 0.320145 0.873631 0.322924 0.270 Uiso 1 1 calc R U . . .
H23C H 0.339955 0.825868 0.287060 0.270 Uiso 1 1 calc R U . . .
C24 C 0.40089(7) 0.8636(2) 0.15711(12) 0.0518(7) Uani 1 1 d . . . . .
C28 C 0.48772(7) 1.0235(2) 0.37251(15) 0.0623(8) Uani 1 1 d . . . . .
C29 C 0.46598(7) 1.0391(2) 0.40299(14) 0.0619(8) Uani 1 1 d . . . . .
H29 H 0.450485 0.996604 0.404750 0.074 Uiso 1 1 calc R U . . .
C30 C 0.46605(7) 1.1149(3) 0.43105(14) 0.0641(9) Uani 1 1 d . . . . .
C31 C 0.48863(9) 1.1771(2) 0.42601(17) 0.0717(10) Uani 1 1 d . . . . .
C32 C 0.51360(9) 1.1601(2) 0.40107(19) 0.0784(12) Uani 1 1 d . . . . .
C33 C 0.51197(9) 1.0835(2) 0.37325(18) 0.0760(11) Uani 1 1 d . . . . .
H33 H 0.527724 1.071806 0.354332 0.091 Uiso 1 1 calc R U . . .
C34 C 0.46638(13) 1.3160(3) 0.4139(2) 0.113(2) Uani 1 1 d . . . . .
H34A H 0.466136 1.372223 0.430389 0.169 Uiso 1 1 calc R U . . .
H34B H 0.473749 1.322644 0.381930 0.169 Uiso 1 1 calc R U . . .
H34C H 0.444922 1.291787 0.406282 0.169 Uiso 1 1 calc R U . . .
C35 C 0.54376(11) 1.2173(2) 0.4104(2) 0.0869(14) Uani 1 1 d . . . . .
C36 C 0.53736(13) 1.3105(3) 0.3902(2) 0.1016(17) Uani 1 1 d . . . . .
H36A H 0.528704 1.309402 0.353050 0.152 Uiso 1 1 calc R U . . .
H36B H 0.557258 1.343106 0.397543 0.152 Uiso 1 1 calc R U . . .
H36C H 0.522086 1.338011 0.407367 0.152 Uiso 1 1 calc R U . . .
C37 C 0.55823(11) 1.2177(3) 0.4683(2) 0.1005(17) Uani 1 1 d . . . . .
H37A H 0.543881 1.247424 0.486335 0.151 Uiso 1 1 calc R U . . .
H37B H 0.578710 1.247429 0.474899 0.151 Uiso 1 1 calc R U . . .
H37C H 0.561349 1.158363 0.480824 0.151 Uiso 1 1 calc R U . . .
C38 C 0.56866(11) 1.1793(3) 0.3829(2) 0.1003(17) Uani 1 1 d . . . . .
H38A H 0.574572 1.121444 0.396089 0.150 Uiso 1 1 calc R U . . .
H38B H 0.587519 1.216098 0.389232 0.150 Uiso 1 1 calc R U . . .
H38C H 0.559646 1.176290 0.345818 0.150 Uiso 1 1 calc R U . . .
C39 C 0.44413(9) 1.1225(3) 0.46941(14) 0.0775(11) Uani 1 1 d . . . . .
C25A C 0.36611(11) 0.8517(4) 0.13415(19) 0.0593(13) Uani 0.720(7) 1 d . . P A 1
H25A H 0.356423 0.818319 0.157824 0.089 Uiso 0.720(7) 1 calc R U P A 1
H25B H 0.363450 0.821048 0.101385 0.089 Uiso 0.720(7) 1 calc R U P A 1
H25C H 0.355813 0.908044 0.128297 0.089 Uiso 0.720(7) 1 calc R U P A 1
C26A C 0.41673(14) 0.9120(4) 0.11971(19) 0.0731(17) Uani 0.720(7) 1 d . . P A 1
H26A H 0.407170 0.969129 0.113108 0.110 Uiso 0.720(7) 1 calc R U P A 1
H26B H 0.413717 0.880012 0.087341 0.110 Uiso 0.720(7) 1 calc R U P A 1
H26C H 0.439461 0.917882 0.134692 0.110 Uiso 0.720(7) 1 calc R U P A 1
C27A C 0.41733(13) 0.7734(4) 0.1652(2) 0.0726(17) Uani 0.720(7) 1 d . . P A 1
H27A H 0.439187 0.780094 0.184931 0.109 Uiso 0.720(7) 1 calc R U P A 1
H27B H 0.417476 0.747704 0.131733 0.109 Uiso 0.720(7) 1 calc R U P A 1
H27C H 0.405627 0.735991 0.184099 0.109 Uiso 0.720(7) 1 calc R U P A 1
C40A C 0.4323(2) 1.0192(7) 0.4775(4) 0.063(2) Uani 0.469(7) 1 d . . P B 1
H40A H 0.415868 1.002282 0.447591 0.095 Uiso 0.469(7) 1 calc R U P B 1
H40B H 0.423802 1.015910 0.508561 0.095 Uiso 0.469(7) 1 calc R U P B 1
H40C H 0.450532 0.980467 0.480848 0.095 Uiso 0.469(7) 1 calc R U P B 1
C41A C 0.47128(18) 1.1283(6) 0.5210(3) 0.066(2) Uani 0.469(7) 1 d . . P B 1
H41A H 0.484585 1.076750 0.524149 0.099 Uiso 0.469(7) 1 calc R U P B 1
H41B H 0.461488 1.132472 0.550699 0.099 Uiso 0.469(7) 1 calc R U P B 1
H41C H 0.484372 1.179298 0.519552 0.099 Uiso 0.469(7) 1 calc R U P B 1
C42A C 0.41984(19) 1.1748(6) 0.4618(4) 0.060(2) Uani 0.469(7) 1 d . . P B 1
H42A H 0.427411 1.234279 0.465374 0.090 Uiso 0.469(7) 1 calc R U P B 1
H42B H 0.407081 1.163186 0.487227 0.090 Uiso 0.469(7) 1 calc R U P B 1
H42C H 0.406833 1.165951 0.427156 0.090 Uiso 0.469(7) 1 calc R U P B 1
C25B C 0.3721(3) 0.7951(10) 0.1461(5) 0.062(3) Uani 0.280(7) 1 d . . P A 2
H25D H 0.378233 0.743824 0.167322 0.093 Uiso 0.280(7) 1 calc R U P A 2
H25E H 0.367372 0.778960 0.109728 0.093 Uiso 0.280(7) 1 calc R U P A 2
H25F H 0.353258 0.821011 0.154699 0.093 Uiso 0.280(7) 1 calc R U P A 2
C26B C 0.3896(3) 0.9285(8) 0.1081(5) 0.062(3) Uani 0.280(7) 1 d . . P A 2
H26D H 0.368992 0.953728 0.109291 0.093 Uiso 0.280(7) 1 calc R U P A 2
H26E H 0.387738 0.896283 0.075991 0.093 Uiso 0.280(7) 1 calc R U P A 2
H26F H 0.405311 0.974428 0.109650 0.093 Uiso 0.280(7) 1 calc R U P A 2
C27B C 0.4305(3) 0.8208(8) 0.1504(4) 0.052(3) Uani 0.280(7) 1 d . . P A 2
H27D H 0.445995 0.864458 0.146004 0.078 Uiso 0.280(7) 1 calc R U P A 2
H27E H 0.425678 0.783840 0.119866 0.078 Uiso 0.280(7) 1 calc R U P A 2
H27F H 0.439204 0.785844 0.180748 0.078 Uiso 0.280(7) 1 calc R U P A 2
C40B C 0.4404(3) 1.0495(6) 0.4990(4) 0.076(3) Uani 0.531(7) 1 d . . P B 2
H40D H 0.433618 1.000499 0.476144 0.114 Uiso 0.531(7) 1 calc R U P B 2
H40E H 0.424431 1.061312 0.519025 0.114 Uiso 0.531(7) 1 calc R U P B 2
H40F H 0.460716 1.035944 0.522396 0.114 Uiso 0.531(7) 1 calc R U P B 2
C41B C 0.44839(19) 1.2072(5) 0.5091(3) 0.074(2) Uani 0.531(7) 1 d . . P B 2
H41D H 0.470185 1.208982 0.529624 0.110 Uiso 0.531(7) 1 calc R U P B 2
H41E H 0.433594 1.202026 0.532016 0.110 Uiso 0.531(7) 1 calc R U P B 2
H41F H 0.443877 1.260140 0.488925 0.110 Uiso 0.531(7) 1 calc R U P B 2
C42B C 0.40878(17) 1.1500(5) 0.4331(3) 0.0640(19) Uani 0.531(7) 1 d . . P B 2
H42D H 0.410464 1.206053 0.417156 0.096 Uiso 0.531(7) 1 calc R U P B 2
H42E H 0.393161 1.153426 0.454680 0.096 Uiso 0.531(7) 1 calc R U P B 2
H42F H 0.402032 1.106694 0.406266 0.096 Uiso 0.531(7) 1 calc R U P B 2
Cu3 Cu 0.000000 0.19908(3) 0.250000 0.04741(12) Uani 1 2 d S T P . .
O7 O -0.00373(5) 0.41763(14) 0.03940(8) 0.0559(5) Uani 1 1 d . . . . .
O8 O 0.12003(6) -0.03276(15) 0.32309(10) 0.0667(6) Uani 1 1 d . . . . .
N7 N -0.00196(6) 0.10407(16) 0.19808(9) 0.0524(6) Uani 1 1 d . . . . .
N8 N 0.03022(5) 0.29509(15) 0.27621(9) 0.0438(5) Uani 1 1 d . . . . .
C127 C -0.00195(8) 0.0263(2) 0.22230(12) 0.0566(7) Uani 1 1 d . . . . .
C128 C -0.00461(10) -0.0528(2) 0.19593(14) 0.0705(10) Uani 1 1 d . . . . .
C129 C -0.00850(14) -0.0493(3) 0.14233(16) 0.0943(15) Uani 1 1 d . . . . .
H129 H -0.010431 -0.100941 0.122885 0.113 Uiso 1 1 calc R U . . .
C130 C -0.00953(13) 0.0281(2) 0.11813(15) 0.0881(14) Uani 1 1 d . . . . .
H130 H -0.012688 0.030250 0.081756 0.106 Uiso 1 1 calc R U . . .
C131 C -0.00590(9) 0.1055(2) 0.14690(12) 0.0600(8) Uani 1 1 d . . . . .
C132 C -0.00246(12) -0.1325(2) 0.22417(15) 0.0789(12) Uani 1 1 d . . . . .
H132 H -0.004551 -0.185529 0.206119 0.095 Uiso 1 1 calc R U . . .
C133 C 0.01581(6) 0.37343(17) 0.26600(11) 0.0435(6) Uani 1 1 d . . . . .
C134 C 0.03026(7) 0.45203(18) 0.28420(11) 0.0459(6) Uani 1 1 d . . . . .
C135 C 0.06034(7) 0.44653(19) 0.31882(12) 0.0521(7) Uani 1 1 d . . . . .
H135 H 0.070660 0.497163 0.333904 0.062 Uiso 1 1 calc R U . . .
C136 C 0.07446(7) 0.3676(2) 0.33039(12) 0.0530(7) Uani 1 1 d . . . . .
H136 H 0.094369 0.363674 0.354030 0.064 Uiso 1 1 calc R U . . .
C137 C 0.05936(7) 0.29189(19) 0.30710(11) 0.0482(6) Uani 1 1 d . . . . .
C138 C 0.01428(7) 0.53117(18) 0.26694(11) 0.0484(6) Uani 1 1 d . . . . .
H138 H 0.023804 0.584275 0.279397 0.058 Uiso 1 1 calc R U . . .
C139 C -0.00517(8) 0.1880(2) 0.11921(11) 0.0536(7) Uani 1 1 d . . . . .
C140 C 0.01721(7) 0.25182(19) 0.13762(11) 0.0510(7) Uani 1 1 d . . . . .
H140 H 0.031232 0.243940 0.170132 0.061 Uiso 1 1 calc R U . . .
C141 C 0.01970(7) 0.3262(2) 0.11019(12) 0.0521(7) Uani 1 1 d . . . . .
C142 C -0.00328(7) 0.3380(2) 0.06341(12) 0.0530(7) Uani 1 1 d . . . . .
C143 C -0.02450(8) 0.2730(2) 0.04091(12) 0.0556(7) Uani 1 1 d . . . . .
C144 C -0.02488(9) 0.1988(2) 0.07061(12) 0.0593(8) Uani 1 1 d . . . . .
H144 H -0.039199 0.153963 0.057045 0.071 Uiso 1 1 calc R U . . .
C145 C -0.02864(9) 0.4726(2) 0.04936(14) 0.0640(8) Uani 1 1 d . . . . .
H14A H -0.028089 0.527757 0.031821 0.096 Uiso 1 1 calc R U . . .
H14B H -0.049246 0.445015 0.036576 0.096 Uiso 1 1 calc R U . . .
H14C H -0.025472 0.482389 0.086446 0.096 Uiso 1 1 calc R U . . .
C146 C 0.04769(7) 0.3897(2) 0.12734(12) 0.0533(7) Uani 1 1 d . . . . .
C147 C 0.06589(8) 0.3970(2) 0.08350(13) 0.0594(8) Uani 1 1 d . . . . .
H14D H 0.073787 0.340273 0.076471 0.089 Uiso 1 1 calc R U . . .
H14E H 0.083803 0.436581 0.093913 0.089 Uiso 1 1 calc R U . . .
H14F H 0.051577 0.418960 0.052414 0.089 Uiso 1 1 calc R U . . .
C148 C 0.03703(8) 0.4789(2) 0.14105(13) 0.0599(8) Uani 1 1 d . . . . .
H14G H 0.024355 0.506152 0.110148 0.090 Uiso 1 1 calc R U . . .
H14H H 0.055717 0.514344 0.154809 0.090 Uiso 1 1 calc R U . . .
H14I H 0.024218 0.473262 0.166952 0.090 Uiso 1 1 calc R U . . .
C149 C 0.07159(8) 0.3565(2) 0.17474(13) 0.0604(8) Uani 1 1 d . . . . .
H14J H 0.061286 0.352715 0.203926 0.091 Uiso 1 1 calc R U . . .
H14K H 0.089599 0.396203 0.183149 0.091 Uiso 1 1 calc R U . . .
H14L H 0.079149 0.299497 0.167417 0.091 Uiso 1 1 calc R U . . .
C150 C -0.04669(8) 0.2745(2) -0.01358(13) 0.0620(8) Uani 1 1 d . . . . .
C151 C -0.08103(9) 0.2855(3) -0.00960(16) 0.0803(11) Uani 1 1 d . . . . .
H15A H -0.086870 0.238828 0.011216 0.121 Uiso 1 1 calc R U . . .
H15B H -0.094828 0.283886 -0.044076 0.121 Uiso 1 1 calc R U . . .
H15C H -0.083507 0.340786 0.006635 0.121 Uiso 1 1 calc R U . . .
C152 C -0.03867(9) 0.3436(3) -0.05050(14) 0.0727(10) Uani 1 1 d . . . . .
H15D H -0.044023 0.400601 -0.039264 0.109 Uiso 1 1 calc R U . . .
H15E H -0.050936 0.332654 -0.085429 0.109 Uiso 1 1 calc R U . . .
H15F H -0.015962 0.341351 -0.050177 0.109 Uiso 1 1 calc R U . . .
C153 C -0.04329(13) 0.1885(3) -0.04052(16) 0.0906(13) Uani 1 1 d . . . . .
H15G H -0.021011 0.179560 -0.041691 0.136 Uiso 1 1 calc R U . . .
H15H H -0.056287 0.189841 -0.075615 0.136 Uiso 1 1 calc R U . . .
H15I H -0.050399 0.141411 -0.021403 0.136 Uiso 1 1 calc R U . . .
C154 C 0.07601(7) 0.20734(19) 0.31249(12) 0.0511(6) Uani 1 1 d . . . . .
C155 C 0.09186(7) 0.1767(2) 0.35956(12) 0.0541(7) Uani 1 1 d . . . . .
H155 H 0.091569 0.209910 0.389358 0.065 Uiso 1 1 calc R U . . .
C156 C 0.10854(8) 0.0980(2) 0.36540(13) 0.0573(7) Uani 1 1 d . . . . .
C157 C 0.10697(8) 0.0497(2) 0.32042(14) 0.0582(7) Uani 1 1 d . . . . .
C158 C 0.09401(8) 0.0827(2) 0.27069(13) 0.0581(7) Uani 1 1 d . . . . .
C159 C 0.07779(8) 0.1604(2) 0.26847(13) 0.0572(7) Uani 1 1 d . . . . .
H159 H 0.067544 0.182415 0.235803 0.069 Uiso 1 1 calc R U . . .
C160 C 0.09926(11) -0.0974(2) 0.33591(18) 0.0815(11) Uani 1 1 d . . . . .
H16A H 0.109532 -0.153792 0.337272 0.122 Uiso 1 1 calc R U . . .
H16B H 0.094687 -0.084330 0.369488 0.122 Uiso 1 1 calc R U . . .
H16C H 0.079409 -0.098240 0.309708 0.122 Uiso 1 1 calc R U . . .
C161 C 0.12753(10) 0.0738(2) 0.41990(14) 0.0700(10) Uani 1 1 d . . . . .
C162 C 0.10479(12) 0.0395(3) 0.45260(17) 0.0932(14) Uani 1 1 d . . . . .
H16D H 0.089146 0.083820 0.455351 0.140 Uiso 1 1 calc R U . . .
H16E H 0.116960 0.024571 0.487016 0.140 Uiso 1 1 calc R U . . .
H16F H 0.093839 -0.011760 0.436156 0.140 Uiso 1 1 calc R U . . .
C163 C 0.15471(11) 0.0090(3) 0.42045(17) 0.0843(13) Uani 1 1 d . . . . .
H16G H 0.145727 -0.047734 0.409860 0.127 Uiso 1 1 calc R U . . .
H16H H 0.168022 0.005302 0.455247 0.127 Uiso 1 1 calc R U . . .
H16I H 0.167589 0.028192 0.396597 0.127 Uiso 1 1 calc R U . . .
C164 C 0.14425(11) 0.1552(3) 0.44593(16) 0.0822(12) Uani 1 1 d . . . . .
H16J H 0.157166 0.180670 0.423845 0.123 Uiso 1 1 calc R U . . .
H16K H 0.157901 0.139703 0.479134 0.123 Uiso 1 1 calc R U . . .
H16L H 0.128288 0.196858 0.451321 0.123 Uiso 1 1 calc R U . . .
C165 C 0.10031(10) 0.0395(2) 0.22213(15) 0.0742(10) Uani 1 1 d . . . . .
C166 C 0.13678(11) 0.0377(3) 0.22594(18) 0.0894(13) Uani 1 1 d . . . . .
H16M H 0.144706 0.096689 0.225744 0.134 Uiso 1 1 calc R U . . .
H16N H 0.141286 0.006181 0.196548 0.134 Uiso 1 1 calc R U . . .
H16O H 0.147289 0.009172 0.257915 0.134 Uiso 1 1 calc R U . . .
C167 C 0.08688(13) -0.0527(3) 0.21386(18) 0.0954(15) Uani 1 1 d . . . . .
H16P H 0.099388 -0.091045 0.239736 0.143 Uiso 1 1 calc R U . . .
H16Q H 0.088005 -0.072635 0.179446 0.143 Uiso 1 1 calc R U . . .
H16R H 0.064741 -0.052859 0.217134 0.143 Uiso 1 1 calc R U . . .
C168 C 0.08525(13) 0.0910(3) 0.17369(16) 0.0987(16) Uani 1 1 d . . . . .
H16S H 0.062090 0.088932 0.168426 0.148 Uiso 1 1 calc R U . . .
H16T H 0.091663 0.066062 0.143805 0.148 Uiso 1 1 calc R U . . .
H16U H 0.092384 0.150868 0.177988 0.148 Uiso 1 1 calc R U . . .
Cu2 Cu 0.25972(2) 0.63290(2) 0.45010(2) 0.04277(9) Uani 1 1 d . . . . .
O3 O 0.32183(7) 0.91815(17) 0.61811(10) 0.0739(7) Uani 1 1 d . . . . .
O4 O 0.35466(5) 0.33279(13) 0.41434(8) 0.0539(5) Uani 1 1 d . . . . .
O5 O 0.14264(5) 0.55694(15) 0.55163(8) 0.0566(5) Uani 1 1 d . . . . .
O6 O 0.21880(5) 0.74070(16) 0.21195(8) 0.0627(6) Uani 1 1 d . . . . .
N3 N 0.22089(6) 0.70566(14) 0.45125(9) 0.0443(5) Uani 1 1 d . . . . .
N4 N 0.23018(5) 0.56647(14) 0.39414(9) 0.0430(5) Uani 1 1 d . . . . .
N5 N 0.28424(5) 0.60817(14) 0.52210(8) 0.0413(5) Uani 1 1 d . . . . .
N6 N 0.30337(5) 0.64600(14) 0.43413(8) 0.0409(5) Uani 1 1 d . . . . .
C43 C 0.21604(7) 0.76883(18) 0.48331(11) 0.0481(6) Uani 1 1 d . . . . .
C44 C 0.18496(8) 0.8012(2) 0.48130(13) 0.0569(7) Uani 1 1 d . . . . .
H44 H 0.181789 0.843641 0.505269 0.068 Uiso 1 1 calc R U . . .
C45 C 0.15974(8) 0.7718(2) 0.44536(12) 0.0556(7) Uani 1 1 d . . . . .
H45 H 0.139146 0.794517 0.443856 0.067 Uiso 1 1 calc R U . . .
C46 C 0.16432(7) 0.70772(19) 0.41046(12) 0.0503(6) Uani 1 1 d . . . . .
C47 C 0.13933(7) 0.6759(2) 0.36928(13) 0.0559(7) Uani 1 1 d . . . . .
H47 H 0.118479 0.698265 0.365346 0.067 Uiso 1 1 calc R U . . .
C48 C 0.14508(7) 0.6150(2) 0.33623(12) 0.0540(7) Uani 1 1 d . . . . .
H48 H 0.128465 0.596910 0.308678 0.065 Uiso 1 1 calc R U . . .
C49 C 0.17606(7) 0.5774(2) 0.34242(11) 0.0495(6) Uani 1 1 d . . . . .
C50 C 0.18312(7) 0.5115(2) 0.31020(12) 0.0549(7) Uani 1 1 d . . . . .
H50 H 0.167448 0.492254 0.281591 0.066 Uiso 1 1 calc R U . . .
C51 C 0.21288(7) 0.4754(2) 0.32067(11) 0.0516(7) Uani 1 1 d . . . . .
H51 H 0.217817 0.431642 0.298858 0.062 Uiso 1 1 calc R U . . .
C52 C 0.23614(6) 0.50265(18) 0.36341(10) 0.0445(6) Uani 1 1 d . . . . .
C53 C 0.20094(7) 0.60443(18) 0.38342(11) 0.0459(6) Uani 1 1 d . . . . .
C54 C 0.19531(7) 0.67415(18) 0.41600(11) 0.0459(6) Uani 1 1 d . . . . .
C55 C 0.24372(8) 0.80893(18) 0.51859(11) 0.0495(6) Uani 1 1 d . . . . .
C56 C 0.24143(8) 0.83826(19) 0.56721(12) 0.0527(7) Uani 1 1 d . . . . .
H56 H 0.222074 0.829913 0.577881 0.063 Uiso 1 1 calc R U . . .
C57 C 0.26653(9) 0.87948(18) 0.60080(12) 0.0540(7) Uani 1 1 d . . . . .
C58 C 0.29520(9) 0.8875(2) 0.58393(13) 0.0582(8) Uani 1 1 d . . . . .
C59 C 0.29704(8) 0.86980(19) 0.53243(13) 0.0551(7) Uani 1 1 d . . . . .
C60 C 0.27137(8) 0.82702(18) 0.50178(12) 0.0511(7) Uani 1 1 d . . . . .
H60 H 0.272761 0.809556 0.468219 0.061 Uiso 1 1 calc R U . . .
C61 C 0.34173(12) 0.8509(3) 0.64453(18) 0.0943(14) Uani 1 1 d . . . . .
H61A H 0.360091 0.876334 0.668056 0.141 Uiso 1 1 calc R U . . .
H61B H 0.329648 0.816062 0.664129 0.141 Uiso 1 1 calc R U . . .
H61C H 0.349016 0.814551 0.619442 0.141 Uiso 1 1 calc R U . . .
C62 C 0.26160(9) 0.9197(2) 0.65150(13) 0.0621(8) Uani 1 1 d . . . . .
C63 C 0.27358(14) 1.0139(3) 0.65572(18) 0.0952(15) Uani 1 1 d . . . . .
H63A H 0.296395 1.014738 0.656816 0.143 Uiso 1 1 calc R U . . .
H63B H 0.269617 1.039818 0.687192 0.143 Uiso 1 1 calc R U . . .
H63C H 0.262315 1.046543 0.625833 0.143 Uiso 1 1 calc R U . . .
C64 C 0.27826(13) 0.8694(3) 0.69928(16) 0.0897(13) Uani 1 1 d . . . . .
H64A H 0.272296 0.808638 0.695047 0.134 Uiso 1 1 calc R U . . .
H64B H 0.271848 0.892456 0.729650 0.134 Uiso 1 1 calc R U . . .
H64C H 0.301293 0.874947 0.703690 0.134 Uiso 1 1 calc R U . . .
C65 C 0.22627(11) 0.9235(3) 0.65197(15) 0.0791(11) Uani 1 1 d . . . . .
H65A H 0.214792 0.953575 0.621184 0.119 Uiso 1 1 calc R U . . .
H65B H 0.223456 0.954281 0.682696 0.119 Uiso 1 1 calc R U . . .
H65C H 0.217956 0.864931 0.652322 0.119 Uiso 1 1 calc R U . . .
C66 C 0.32418(9) 0.9043(2) 0.50819(14) 0.0625(8) Uani 1 1 d . . . . .
C70 C 0.26712(6) 0.45695(17) 0.37720(11) 0.0437(6) Uani 1 1 d . . . . .
C71 C 0.27985(7) 0.43066(17) 0.42762(11) 0.0452(6) Uani 1 1 d . . . . .
H71 H 0.268984 0.445071 0.453799 0.054 Uiso 1 1 calc R U . . .
C72 C 0.30796(7) 0.38398(17) 0.44069(11) 0.0455(6) Uani 1 1 d . . . . .
C73 C 0.32441(7) 0.36875(17) 0.40095(11) 0.0462(6) Uani 1 1 d . . . . .
C74 C 0.31076(7) 0.38517(17) 0.34897(11) 0.0443(6) Uani 1 1 d . . . . .
C75 C 0.28233(7) 0.43108(17) 0.33861(10) 0.0437(6) Uani 1 1 d . . . . .
H75 H 0.272958 0.445310 0.303954 0.052 Uiso 1 1 calc R U . . .
C76 C 0.37949(8) 0.3976(2) 0.42220(14) 0.0653(8) Uani 1 1 d . . . . .
H76A H 0.400265 0.369501 0.431512 0.098 Uiso 1 1 calc R U . . .
H76B H 0.378033 0.430543 0.390454 0.098 Uiso 1 1 calc R U . . .
H76C H 0.376921 0.436386 0.449940 0.098 Uiso 1 1 calc R U . . .
C77 C 0.31858(8) 0.34144(19) 0.49459(11) 0.0513(7) Uani 1 1 d . . . . .
C78 C 0.29487(9) 0.3626(2) 0.52858(13) 0.0648(9) Uani 1 1 d . . . . .
H78A H 0.294798 0.424697 0.534645 0.097 Uiso 1 1 calc R U . . .
H78B H 0.301226 0.332524 0.561539 0.097 Uiso 1 1 calc R U . . .
H78C H 0.273560 0.343955 0.511123 0.097 Uiso 1 1 calc R U . . .
C79 C 0.35149(9) 0.3695(2) 0.52477(13) 0.0634(8) Uani 1 1 d . . . . .
H79A H 0.367861 0.342776 0.509693 0.095 Uiso 1 1 calc R U . . .
H79B H 0.354335 0.351497 0.560702 0.095 Uiso 1 1 calc R U . . .
H79C H 0.353287 0.432185 0.523160 0.095 Uiso 1 1 calc R U . . .
C80 C 0.31838(9) 0.2429(2) 0.48666(13) 0.0621(8) Uani 1 1 d . . . . .
H80A H 0.296925 0.224091 0.470073 0.093 Uiso 1 1 calc R U . . .
H80B H 0.325015 0.214317 0.520054 0.093 Uiso 1 1 calc R U . . .
H80C H 0.333082 0.227810 0.464830 0.093 Uiso 1 1 calc R U . . .
C81 C 0.32429(7) 0.3495(2) 0.30394(12) 0.0524(7) Uani 1 1 d . . . . .
C82 C 0.35371(13) 0.3980(4) 0.2961(2) 0.114(2) Uani 1 1 d . . . . .
H82A H 0.348921 0.459520 0.292129 0.171 Uiso 1 1 calc R U . . .
H82B H 0.359816 0.376498 0.265073 0.171 Uiso 1 1 calc R U . . .
H82C H 0.371207 0.389009 0.325911 0.171 Uiso 1 1 calc R U . . .
C83 C 0.29953(9) 0.3543(2) 0.25333(13) 0.0665(9) Uani 1 1 d . . . . .
H83A H 0.280365 0.323402 0.256875 0.100 Uiso 1 1 calc R U . . .
H83B H 0.308095 0.327939 0.225879 0.100 Uiso 1 1 calc R U . . .
H83C H 0.294253 0.414544 0.244782 0.100 Uiso 1 1 calc R U . . .
C84 C 0.33230(11) 0.2531(2) 0.31265(14) 0.0795(12) Uani 1 1 d . . . . .
H84A H 0.348711 0.246031 0.344208 0.119 Uiso 1 1 calc R U . . .
H84B H 0.340074 0.230477 0.283404 0.119 Uiso 1 1 calc R U . . .
H84C H 0.313196 0.221587 0.315864 0.119 Uiso 1 1 calc R U . . .
C85 C 0.27432(7) 0.59742(18) 0.56611(11) 0.0453(6) Uani 1 1 d . . . . .
C86 C 0.29598(7) 0.5942(2) 0.61400(11) 0.0533(7) Uani 1 1 d . . . . .
H86 H 0.288340 0.590495 0.644713 0.064 Uiso 1 1 calc R U . . .
C87 C 0.32801(7) 0.5965(2) 0.61666(12) 0.0564(7) Uani 1 1 d . . . . .
H87 H 0.342526 0.592692 0.648999 0.068 Uiso 1 1 calc R U . . .
C88 C 0.33936(7) 0.6047(2) 0.57095(12) 0.0510(6) Uani 1 1 d . . . . .
C89 C 0.37225(7) 0.6018(2) 0.56963(12) 0.0551(7) Uani 1 1 d . . . . .
H89 H 0.387746 0.595352 0.600742 0.066 Uiso 1 1 calc R U . . .
C90 C 0.38157(7) 0.6083(2) 0.52429(12) 0.0530(7) Uani 1 1 d . . . . .
H90 H 0.403401 0.603046 0.523828 0.064 Uiso 1 1 calc R U . . .
C91 C 0.35875(7) 0.62312(18) 0.47708(12) 0.0473(6) Uani 1 1 d . . . . .
C92 C 0.36746(7) 0.63401(19) 0.42929(12) 0.0517(7) Uani 1 1 d . . . . .
H92 H 0.389045 0.629827 0.427072 0.062 Uiso 1 1 calc R U . . .
C93 C 0.34449(7) 0.65055(18) 0.38665(12) 0.0492(6) Uani 1 1 d . . . . .
H93 H 0.350198 0.657343 0.354455 0.059 Uiso 1 1 calc R U . . .
C94 C 0.31233(7) 0.65782(17) 0.38927(11) 0.0438(6) Uani 1 1 d . . . . .
C95 C 0.32634(7) 0.62790(17) 0.47719(10) 0.0425(5) Uani 1 1 d . . . . .
C96 C 0.31623(6) 0.61343(17) 0.52475(11) 0.0443(6) Uani 1 1 d . . . . .
C97 C 0.23985(6) 0.58486(18) 0.56323(10) 0.0444(6) Uani 1 1 d . . . . .
C98 C 0.22557(7) 0.62028(18) 0.60055(11) 0.0469(6) Uani 1 1 d . . . . .
H98 H 0.238171 0.653195 0.627485 0.056 Uiso 1 1 calc R U . . .
C99 C 0.19337(7) 0.60904(19) 0.59969(11) 0.0487(6) Uani 1 1 d . . . . .
C100 C 0.17530(7) 0.5612(2) 0.55781(11) 0.0497(6) Uani 1 1 d . . . . .
C101 C 0.19013(7) 0.51323(19) 0.52431(11) 0.0482(6) Uani 1 1 d . . . . .
C102 C 0.22205(7) 0.52979(18) 0.52646(11) 0.0465(6) Uani 1 1 d . . . . .
H102 H 0.232044 0.502864 0.502232 0.056 Uiso 1 1 calc R U . . .
C103 C 0.12626(8) 0.6198(3) 0.51435(13) 0.0642(9) Uani 1 1 d . . . . .
H10A H 0.103311 0.614675 0.511167 0.096 Uiso 1 1 calc R U . . .
H10B H 0.133136 0.677882 0.526030 0.096 Uiso 1 1 calc R U . . .
H10C H 0.131357 0.609108 0.480870 0.096 Uiso 1 1 calc R U . . .
C104 C 0.17945(8) 0.6405(2) 0.64506(13) 0.0556(7) Uani 1 1 d . . . . .
C105 C 0.20600(8) 0.6702(3) 0.68994(13) 0.0655(9) Uani 1 1 d . . . . .
H10D H 0.221962 0.624660 0.698612 0.098 Uiso 1 1 calc R U . . .
H10E H 0.197056 0.682542 0.719890 0.098 Uiso 1 1 calc R U . . .
H10F H 0.215927 0.722188 0.679980 0.098 Uiso 1 1 calc R U . . .
C106 C 0.15594(9) 0.7155(2) 0.63036(15) 0.0692(9) Uani 1 1 d . . . . .
H10G H 0.165997 0.761594 0.614564 0.104 Uiso 1 1 calc R U . . .
H10H H 0.149878 0.737474 0.661284 0.104 Uiso 1 1 calc R U . . .
H10I H 0.136996 0.695298 0.605889 0.104 Uiso 1 1 calc R U . . .
C107 C 0.16239(8) 0.5650(2) 0.66555(13) 0.0645(9) Uani 1 1 d . . . . .
H10J H 0.145132 0.543910 0.638069 0.097 Uiso 1 1 calc R U . . .
H10K H 0.153680 0.584884 0.694472 0.097 Uiso 1 1 calc R U . . .
H10L H 0.177566 0.518459 0.677057 0.097 Uiso 1 1 calc R U . . .
C108 C 0.17338(8) 0.4353(2) 0.49282(12) 0.0546(7) Uani 1 1 d . . . . .
C109 C 0.19580(9) 0.3880(2) 0.46475(14) 0.0662(9) Uani 1 1 d . . . . .
H10M H 0.202700 0.427449 0.440741 0.099 Uiso 1 1 calc R U . . .
H10N H 0.184653 0.339105 0.445698 0.099 Uiso 1 1 calc R U . . .
H10O H 0.214350 0.367173 0.489894 0.099 Uiso 1 1 calc R U . . .
C110 C 0.14285(9) 0.4566(3) 0.45220(14) 0.0693(9) Uani 1 1 d . . . . .
H11A H 0.126176 0.474751 0.469569 0.104 Uiso 1 1 calc R U . . .
H11B H 0.135802 0.405461 0.431356 0.104 Uiso 1 1 calc R U . . .
H11C H 0.147229 0.503085 0.429967 0.104 Uiso 1 1 calc R U . . .
C111 C 0.16470(9) 0.3722(2) 0.53252(13) 0.0622(8) Uani 1 1 d . . . . .
H11D H 0.184025 0.355098 0.557261 0.093 Uiso 1 1 calc R U . . .
H11E H 0.154479 0.321091 0.514690 0.093 Uiso 1 1 calc R U . . .
H11F H 0.150125 0.400382 0.550725 0.093 Uiso 1 1 calc R U . . .
C112 C 0.28806(7) 0.68280(17) 0.34275(11) 0.0449(6) Uani 1 1 d . . . . .
C113 C 0.29121(7) 0.65513(18) 0.29423(11) 0.0475(6) Uani 1 1 d . . . . .
H113 H 0.308645 0.619298 0.291951 0.057 Uiso 1 1 calc R U . . .
C114 C 0.26984(8) 0.67799(19) 0.24920(11) 0.0508(7) Uani 1 1 d . . . . .
C115 C 0.24319(7) 0.7272(2) 0.25495(11) 0.0509(6) Uani 1 1 d . . . . .
C116 C 0.24133(7) 0.76621(19) 0.30212(12) 0.0503(6) Uani 1 1 d . . . . .
C117 C 0.26357(7) 0.74041(18) 0.34550(11) 0.0468(6) Uani 1 1 d . . . . .
H117 H 0.262108 0.762575 0.378086 0.056 Uiso 1 1 calc R U . . .
C118 C 0.19458(10) 0.6748(3) 0.20596(16) 0.0789(11) Uani 1 1 d . . . . .
H11G H 0.177983 0.686964 0.175305 0.118 Uiso 1 1 calc R U . . .
H11H H 0.204081 0.618638 0.202209 0.118 Uiso 1 1 calc R U . . .
H11I H 0.185282 0.674201 0.236322 0.118 Uiso 1 1 calc R U . . .
C119 C 0.27743(9) 0.6594(2) 0.19606(12) 0.0587(8) Uani 1 1 d . . . . .
C120 C 0.31100(9) 0.6209(3) 0.20144(13) 0.0682(9) Uani 1 1 d . . . . .
H12A H 0.326679 0.659574 0.222124 0.102 Uiso 1 1 calc R U . . .
H12B H 0.315581 0.614135 0.167272 0.102 Uiso 1 1 calc R U . . .
H12C H 0.311998 0.564766 0.218327 0.102 Uiso 1 1 calc R U . . .
C121 C 0.27931(11) 0.7473(2) 0.16920(14) 0.0731(10) Uani 1 1 d . . . . .
H12D H 0.258672 0.776142 0.163682 0.110 Uiso 1 1 calc R U . . .
H12E H 0.284987 0.737931 0.136017 0.110 Uiso 1 1 calc R U . . .
H12F H 0.295464 0.783383 0.190972 0.110 Uiso 1 1 calc R U . . .
C122 C 0.25443(11) 0.5990(3) 0.16211(16) 0.0826(12) Uani 1 1 d . . . . .
H12G H 0.252328 0.546250 0.181157 0.124 Uiso 1 1 calc R U . . .
H12H H 0.262412 0.584800 0.131459 0.124 Uiso 1 1 calc R U . . .
H12I H 0.233671 0.626886 0.151755 0.124 Uiso 1 1 calc R U . . .
C123 C 0.21832(8) 0.8421(2) 0.30442(13) 0.0572(7) Uani 1 1 d . . . . .
C124 C 0.22459(10) 0.8816(2) 0.35911(14) 0.0673(9) Uani 1 1 d . . . . .
H12J H 0.219636 0.839041 0.383291 0.101 Uiso 1 1 calc R U . . .
H12K H 0.211151 0.932358 0.358904 0.101 Uiso 1 1 calc R U . . .
H12L H 0.246942 0.898254 0.369716 0.101 Uiso 1 1 calc R U . . .
C125 C 0.18279(8) 0.8177(3) 0.28905(15) 0.0703(10) Uani 1 1 d . . . . .
H12M H 0.176830 0.807273 0.251935 0.105 Uiso 1 1 calc R U . . .
H12N H 0.169970 0.864886 0.297994 0.105 Uiso 1 1 calc R U . . .
H12O H 0.179063 0.765612 0.307479 0.105 Uiso 1 1 calc R U . . .
C126 C 0.22542(9) 0.9139(2) 0.26834(13) 0.0622(8) Uani 1 1 d . . . . .
H12P H 0.248018 0.928539 0.277644 0.093 Uiso 1 1 calc R U . . .
H12Q H 0.212772 0.964906 0.271869 0.093 Uiso 1 1 calc R U . . .
H12R H 0.219974 0.893678 0.232681 0.093 Uiso 1 1 calc R U . . .
C67A C 0.31701(15) 0.8841(4) 0.4499(2) 0.0810(18) Uani 0.770(7) 1 d . . P C 1
H67A H 0.316006 0.821698 0.444763 0.122 Uiso 0.770(7) 1 calc R U P C 1
H67B H 0.333858 0.908007 0.434752 0.122 Uiso 0.770(7) 1 calc R U P C 1
H67C H 0.296636 0.909786 0.433208 0.122 Uiso 0.770(7) 1 calc R U P C 1
C68A C 0.3249(2) 1.0030(3) 0.5139(3) 0.092(2) Uani 0.770(7) 1 d . . P C 1
H68A H 0.305136 1.027277 0.493713 0.138 Uiso 0.770(7) 1 calc R U P C 1
H68B H 0.342916 1.026158 0.501394 0.138 Uiso 0.770(7) 1 calc R U P C 1
H68C H 0.327157 1.018227 0.550163 0.138 Uiso 0.770(7) 1 calc R U P C 1
C69A C 0.35674(14) 0.8657(4) 0.5319(3) 0.0845(19) Uani 0.770(7) 1 d . . P C 1
H69A H 0.363973 0.886902 0.567125 0.127 Uiso 0.770(7) 1 calc R U P C 1
H69B H 0.371971 0.882551 0.511376 0.127 Uiso 0.770(7) 1 calc R U P C 1
H69C H 0.355089 0.802882 0.532328 0.127 Uiso 0.770(7) 1 calc R U P C 1
C67B C 0.3095(3) 0.9483(10) 0.4571(6) 0.053(4) Uani 0.230(7) 1 d . . P C 2
H67D H 0.298112 0.905672 0.432898 0.080 Uiso 0.230(7) 1 calc R U P C 2
H67E H 0.326349 0.974408 0.442873 0.080 Uiso 0.230(7) 1 calc R U P C 2
H67F H 0.294718 0.992983 0.462938 0.080 Uiso 0.230(7) 1 calc R U P C 2
C68B C 0.3471(5) 0.9751(11) 0.5425(6) 0.063(4) Uani 0.230(7) 1 d . . P C 2
H68D H 0.334185 1.019006 0.554357 0.095 Uiso 0.230(7) 1 calc R U P C 2
H68E H 0.360437 1.002141 0.521517 0.095 Uiso 0.230(7) 1 calc R U P C 2
H68F H 0.360696 0.946810 0.572188 0.095 Uiso 0.230(7) 1 calc R U P C 2
C69B C 0.3455(3) 0.8304(9) 0.5000(5) 0.046(3) Uani 0.230(7) 1 d . . P C 2
H69D H 0.351765 0.797304 0.531906 0.069 Uiso 0.230(7) 1 calc R U P C 2
H69E H 0.364526 0.853326 0.490360 0.069 Uiso 0.230(7) 1 calc R U P C 2
H69F H 0.334078 0.793072 0.472557 0.069 Uiso 0.230(7) 1 calc R U P C 2
P1 P 0.43739(3) 1.55317(7) 0.36172(5) 0.0797(3) Uani 1 1 d . . . . .
F1 F 0.39970(5) 1.56246(13) 0.34086(9) 0.0738(6) Uani 1 1 d . . . . .
F2 F 0.43193(6) 1.51780(15) 0.41534(10) 0.0834(6) Uani 1 1 d . . . . .
F3 F 0.47442(7) 1.5467(3) 0.38146(15) 0.1341(12) Uani 1 1 d . . . . .
F4 F 0.44256(7) 1.59043(19) 0.30824(12) 0.1066(9) Uani 1 1 d . . . . .
F5 F 0.43806(7) 1.65019(16) 0.38351(12) 0.1024(8) Uani 1 1 d . . . . .
F6 F 0.43511(7) 1.45680(16) 0.33996(12) 0.1057(9) Uani 1 1 d . . . . .
P2 P -0.05131(2) -0.30469(6) 0.10235(4) 0.0621(2) Uani 1 1 d . . . . .
F7 F -0.02885(11) -0.2269(3) 0.10404(15) 0.175(2) Uani 1 1 d . . . . .
F8 F -0.04623(5) -0.32716(14) 0.04646(7) 0.0678(5) Uani 1 1 d . . . . .
F9 F -0.07327(6) -0.38690(14) 0.10093(9) 0.0830(6) Uani 1 1 d . . . . .
F10 F -0.05721(6) -0.2829(2) 0.15833(9) 0.0996(8) Uani 1 1 d . . . . .
F11 F -0.08203(7) -0.25088(16) 0.07714(10) 0.0969(8) Uani 1 1 d . . . . .
F12 F -0.02161(6) -0.3633(3) 0.12722(10) 0.1294(14) Uani 1 1 d . . . . .
O9 O 0.19944(8) 0.0946(2) 0.55729(12) 0.0951(9) Uani 1 1 d . . . . .
C173 C 0.23726(13) 0.0787(4) 0.5046(2) 0.1163(19) Uani 1 1 d . . . . .
H17A H 0.254346 0.108166 0.492717 0.174 Uiso 1 1 calc R U . . .
H17B H 0.245618 0.026325 0.523218 0.174 Uiso 1 1 calc R U . . .
H17C H 0.220340 0.063466 0.475025 0.174 Uiso 1 1 calc R U . . .
C174 C 0.22442(14) 0.1361(4) 0.5393(2) 0.1120(19) Uani 1 1 d . . . . .
H17D H 0.241574 0.152141 0.568975 0.134 Uiso 1 1 calc R U . . .
H17E H 0.216259 0.189336 0.520712 0.134 Uiso 1 1 calc R U . . .
C175 C 0.18710(18) 0.1427(4) 0.5944(2) 0.119(2) Uani 1 1 d . . . . .
H17F H 0.181097 0.200946 0.580695 0.143 Uiso 1 1 calc R U . . .
H17G H 0.203793 0.148931 0.626180 0.143 Uiso 1 1 calc R U . . .
C176 C 0.15895(18) 0.1000(5) 0.6068(2) 0.140(3) Uani 1 1 d . . . . .
H17H H 0.151124 0.134377 0.632157 0.210 Uiso 1 1 calc R U . . .
H17I H 0.142249 0.094655 0.575448 0.210 Uiso 1 1 calc R U . . .
H17J H 0.164928 0.042678 0.620901 0.210 Uiso 1 1 calc R U . . .
O11 O 0.2122(2) 0.2480(4) 0.3303(2) 0.170(2) Uani 1 1 d D . . . .
C181 C 0.15865(18) 0.2679(5) 0.3085(3) 0.163(4) Uani 1 1 d . . . . .
H18A H 0.139719 0.232286 0.306548 0.244 Uiso 1 1 calc R U . . .
H18B H 0.158581 0.314982 0.332863 0.244 Uiso 1 1 calc R U . . .
H18C H 0.158602 0.291650 0.274430 0.244 Uiso 1 1 calc R U . . .
C182 C 0.1887(4) 0.2123(7) 0.3268(6) 0.275(10) Uani 1 1 d . . . . .
H18D H 0.188070 0.187370 0.360692 0.329 Uiso 1 1 calc R U . . .
H18E H 0.188090 0.164087 0.302382 0.329 Uiso 1 1 calc R U . . .
C183 C 0.24679(18) 0.2140(5) 0.3630(4) 0.164(3) Uani 1 1 d D U . . .
H18F H 0.263892 0.249576 0.354358 0.197 Uiso 1 1 calc R U . . .
H18G H 0.247811 0.219885 0.400276 0.197 Uiso 1 1 calc R U . . .
C184 C 0.2508(4) 0.1364(7) 0.3524(5) 0.319(10) Uani 1 1 d D U . . .
H18H H 0.271484 0.116758 0.371972 0.479 Uiso 1 1 calc R U . . .
H18I H 0.233995 0.101290 0.361324 0.479 Uiso 1 1 calc R U . . .
H18J H 0.250045 0.130923 0.315497 0.479 Uiso 1 1 calc R U . . .
O10 O 0.42612(11) 1.5422(3) 0.12953(18) 0.1349(16) Uani 1 1 d . . . . .
C177 C 0.44820(15) 1.5666(5) 0.0553(2) 0.132(2) Uani 1 1 d . . . . .
H17K H 0.467789 1.585651 0.045885 0.199 Uiso 1 1 calc R U . . .
H17L H 0.443156 1.507982 0.042644 0.199 Uiso 1 1 calc R U . . .
H17M H 0.430790 1.605179 0.039772 0.199 Uiso 1 1 calc R U . . .
C178 C 0.45257(13) 1.5681(4) 0.1124(2) 0.1056(16) Uani 1 1 d . . . . .
H17N H 0.470567 1.530140 0.127673 0.127 Uiso 1 1 calc R U . . .
H17O H 0.458216 1.627221 0.124803 0.127 Uiso 1 1 calc R U . . .
C179 C 0.4310(2) 1.5450(4) 0.1835(3) 0.150(3) Uani 1 1 d . . . . .
H17P H 0.433993 1.605293 0.195537 0.180 Uiso 1 1 calc R U . . .
H17Q H 0.450253 1.512102 0.199325 0.180 Uiso 1 1 calc R U . . .
C180 C 0.4013(2) 1.5053(6) 0.1999(3) 0.184(4) Uani 1 1 d . . . . .
H18K H 0.404492 1.507112 0.237447 0.276 Uiso 1 1 calc R U . . .
H18L H 0.382334 1.538512 0.184394 0.276 Uiso 1 1 calc R U . . .
H18M H 0.398547 1.445585 0.188171 0.276 Uiso 1 1 calc R U . . .
N9 N 0.11132(17) -0.3584(6) 0.2018(3) 0.178(3) Uani 1 1 d . . . . .
C169 C 0.0877(2) -0.3291(5) 0.2033(2) 0.122(2) Uani 1 1 d . . . . .
C170 C 0.05654(17) -0.2894(4) 0.2034(2) 0.1164(19) Uani 1 1 d . . . . .
H17X H 0.054954 -0.278181 0.238911 0.175 Uiso 1 1 calc R U . . .
H17Y H 0.039505 -0.328463 0.187099 0.175 Uiso 1 1 calc R U . . .
H H 0.054565 -0.235109 0.184287 0.175 Uiso 1 1 calc R U . . .
C171 C -0.05377(15) -0.1540(4) -0.0287(2) 0.1051(16) Uani 1 1 d . U . . .
H17R H -0.060807 -0.163120 -0.065872 0.158 Uiso 0.5 1 calc R U P D 1
H17S H -0.072309 -0.148503 -0.013432 0.158 Uiso 0.5 1 calc R U P D 1
H17T H -0.040904 -0.203069 -0.013299 0.158 Uiso 0.5 1 calc R U P D 1
H17U H -0.049483 -0.157050 -0.063287 0.158 Uiso 0.5 1 calc R U P E 2
H17V H -0.046682 -0.207277 -0.010113 0.158 Uiso 0.5 1 calc R U P E 2
H17W H -0.042318 -0.105154 -0.010179 0.158 Uiso 0.5 1 calc R U P E 2
N10A N -0.0206(3) -0.0233(7) -0.0100(3) 0.142(5) Uani 0.5 1 d . . P F 1
C172 C -0.0365(4) -0.0827(8) -0.0201(3) 0.112(4) Uani 0.5 1 d . . P F 1
N10B N -0.1140(3) -0.1392(5) -0.0367(3) 0.100(2) Uani 0.5 1 d . . P F 2
C1A C -0.0874(2) -0.1431(5) -0.0327(3) 0.074(2) Uani 0.5 1 d . U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N2 Cu1 N2 84.68(18) . 2_655
N2 Cu1 N1 137.17(12) . 2_655
N2 Cu1 N1 111.18(12) 2_655 2_655
N2 Cu1 N1 111.17(12) . .
N2 Cu1 N1 137.17(12) 2_655 .
N1 Cu1 N1 84.46(14) 2_655 .
C16 O1 C19 114.2(2) . .
C31 O2 C34 110.9(4) . .
C5 N1 C1 118.7(3) . .
C5 N1 Cu1 130.9(2) . .
C1 N1 Cu1 109.7(2) . .
C7 N2 C11 118.1(3) . .
C7 N2 Cu1 131.5(2) . .
C11 N2 Cu1 109.7(3) . .
N1 C1 C2 122.9(3) . .
N1 C1 C1 117.74(19) . 2_655
C2 C1 C1 119.4(2) . 2_655
C1 C2 C3 117.4(3) . .
C1 C2 C6 119.6(4) . .
C3 C2 C6 123.0(3) . .
C4 C3 C2 119.4(3) . .
C3 C4 C5 120.4(3) . .
N1 C5 C4 120.9(3) . .
N1 C5 C13 119.2(3) . .
C4 C5 C13 119.7(3) . .
C6 C6 C2 120.8(3) 2_655 .
N2 C7 C8 121.5(4) . .
N2 C7 C28 118.6(3) . .
C8 C7 C28 119.7(4) . .
C9 C8 C7 120.2(5) . .
C8 C9 C10 119.8(4) . .
C11 C10 C9 117.3(4) . .
C11 C10 C12 119.5(5) . .
C9 C10 C12 123.1(4) . .
N2 C11 C10 122.9(4) . .
N2 C11 C11 117.6(2) . 2_655
C10 C11 C11 119.5(3) . 2_655
C12 C12 C10 120.9(3) 2_655 .
C14 C13 C18 118.3(3) . .
C14 C13 C5 120.6(3) . .
C18 C13 C5 120.8(3) . .
C13 C14 C15 122.6(3) . .
C14 C15 C16 116.7(3) . .
C14 C15 C20 119.5(3) . .
C16 C15 C20 123.8(3) . .
O1 C16 C15 119.6(2) . .
O1 C16 C17 118.1(2) . .
C15 C16 C17 122.2(3) . .
C18 C17 C16 116.4(2) . .
C18 C17 C24 120.6(2) . .
C16 C17 C24 122.7(2) . .
C13 C18 C17 122.5(3) . .
C23 C20 C21 106.7(5) . .
C23 C20 C22 109.2(5) . .
C21 C20 C22 109.0(4) . .
C23 C20 C15 112.7(3) . .
C21 C20 C15 109.8(3) . .
C22 C20 C15 109.4(3) . .
C25A C24 C26A 110.2(4) . .
C27B C24 C17 114.0(5) . .
C25A C24 C17 109.0(3) . .
C26A C24 C17 109.8(3) . .
C25A C24 C27A 109.2(4) . .
C26A C24 C27A 106.1(4) . .
C17 C24 C27A 112.5(3) . .
C27B C24 C25B 109.3(7) . .
C17 C24 C25B 115.4(5) . .
C27B C24 C26B 107.0(7) . .
C17 C24 C26B 109.6(5) . .
C25B C24 C26B 100.4(7) . .
C29 C28 C33 118.3(3) . .
C29 C28 C7 120.1(3) . .
C33 C28 C7 121.2(3) . .
C28 C29 C30 122.6(3) . .
C29 C30 C31 116.8(3) . .
C29 C30 C39 119.4(3) . .
C31 C30 C39 123.5(4) . .
C30 C31 O2 119.7(3) . .
C30 C31 C32 122.4(3) . .
O2 C31 C32 117.8(3) . .
C33 C32 C31 117.1(3) . .
C33 C32 C35 121.1(3) . .
C31 C32 C35 121.2(4) . .
C32 C33 C28 121.7(3) . .
C37 C35 C38 107.9(4) . .
C37 C35 C36 110.3(4) . .
C38 C35 C36 106.4(4) . .
C37 C35 C32 107.8(4) . .
C38 C35 C32 110.6(3) . .
C36 C35 C32 113.7(4) . .
C42A C39 C30 122.2(5) . .
C40B C39 C30 118.0(5) . .
C42A C39 C41A 120.6(6) . .
C30 C39 C41A 97.6(4) . .
C40B C39 C42B 109.2(6) . .
C30 C39 C42B 104.5(4) . .
C40B C39 C41B 106.9(6) . .
C30 C39 C41B 118.7(4) . .
C42B C39 C41B 97.1(5) . .
C42A C39 C40A 110.6(6) . .
C30 C39 C40A 104.7(4) . .
C41A C39 C40A 97.3(5) . .
N8 Cu3 N8 83.73(13) 2 .
N8 Cu3 N7 135.37(10) 2 2
N8 Cu3 N7 112.42(10) . 2
N8 Cu3 N7 112.42(10) 2 .
N8 Cu3 N7 135.37(10) . .
N7 Cu3 N7 85.58(14) 2 .
C142 O7 C145 112.2(2) . .
C157 O8 C160 112.9(3) . .
C131 N7 C127 118.8(3) . .
C131 N7 Cu3 131.7(2) . .
C127 N7 Cu3 109.1(2) . .
C137 N8 C133 118.6(2) . .
C137 N8 Cu3 129.46(19) . .
C133 N8 Cu3 111.17(18) . .
N7 C127 C128 122.9(3) . .
N7 C127 C127 117.90(17) . 2
C128 C127 C127 119.1(2) . 2
C129 C128 C127 116.9(3) . .
C129 C128 C132 123.0(3) . .
C127 C128 C132 120.1(3) . .
C130 C129 C128 120.1(4) . .
C129 C130 C131 120.4(4) . .
N7 C131 C130 120.8(3) . .
N7 C131 C139 120.7(3) . .
C130 C131 C139 118.5(3) . .
C132 C132 C128 120.8(2) 2 .
N8 C133 C134 123.8(2) . .
N8 C133 C133 116.60(15) . 2
C134 C133 C133 119.58(16) . 2
C133 C134 C135 116.3(3) . .
C133 C134 C138 119.2(3) . .
C135 C134 C138 124.5(3) . .
C136 C135 C134 119.8(3) . .
C135 C136 C137 120.2(3) . .
N8 C137 C136 121.0(3) . .
N8 C137 C154 117.3(3) . .
C136 C137 C154 121.6(3) . .
C138 C138 C134 120.99(16) 2 .
C144 C139 C140 118.3(3) . .
C144 C139 C131 119.4(3) . .
C140 C139 C131 121.9(3) . .
C141 C140 C139 122.4(3) . .
C140 C141 C142 116.7(3) . .
C140 C141 C146 121.5(3) . .
C142 C141 C146 121.6(3) . .
O7 C142 C143 120.1(3) . .
O7 C142 C141 117.0(3) . .
C143 C142 C141 122.9(3) . .
C144 C143 C142 116.0(3) . .
C144 C143 C150 117.3(3) . .
C142 C143 C150 126.7(3) . .
C139 C144 C143 122.9(3) . .
C148 C146 C149 106.9(3) . .
C148 C146 C147 110.0(3) . .
C149 C146 C147 106.6(3) . .
C148 C146 C141 113.1(3) . .
C149 C146 C141 111.6(3) . .
C147 C146 C141 108.5(3) . .
C151 C150 C153 109.0(4) . .
C151 C150 C152 108.9(3) . .
C153 C150 C152 104.4(3) . .
C151 C150 C143 110.3(3) . .
C153 C150 C143 108.7(3) . .
C152 C150 C143 115.2(3) . .
C155 C154 C159 118.5(3) . .
C155 C154 C137 121.7(3) . .
C159 C154 C137 119.6(3) . .
C154 C155 C156 122.7(3) . .
C157 C156 C155 116.3(3) . .
C157 C156 C161 126.0(3) . .
C155 C156 C161 117.8(3) . .
O8 C157 C156 120.3(3) . .
O8 C157 C158 116.9(3) . .
C156 C157 C158 122.7(3) . .
C159 C158 C157 116.5(3) . .
C159 C158 C165 121.7(3) . .
C157 C158 C165 121.5(3) . .
C158 C159 C154 122.5(3) . .
C164 C161 C162 108.8(4) . .
C164 C161 C163 104.6(3) . .
C162 C161 C163 110.2(3) . .
C164 C161 C156 108.7(3) . .
C162 C161 C156 110.0(3) . .
C163 C161 C156 114.3(3) . .
C158 C165 C168 111.0(3) . .
C158 C165 C167 113.3(4) . .
C168 C165 C167 106.7(4) . .
C158 C165 C166 108.5(3) . .
C168 C165 C166 107.4(4) . .
C167 C165 C166 109.6(3) . .
N5 Cu2 N4 136.04(9) . .
N5 Cu2 N3 110.79(9) . .
N4 Cu2 N3 84.63(10) . .
N5 Cu2 N6 84.34(9) . .
N4 Cu2 N6 111.15(9) . .
N3 Cu2 N6 139.06(9) . .
C58 O3 C61 113.1(3) . .
C73 O4 C76 112.3(2) . .
C100 O5 C103 112.1(2) . .
C115 O6 C118 112.5(3) . .
C43 N3 C54 118.7(2) . .
C43 N3 Cu2 131.3(2) . .
C54 N3 Cu2 109.50(17) . .
C52 N4 C53 118.9(2) . .
C52 N4 Cu2 130.64(19) . .
C53 N4 Cu2 109.74(18) . .
C85 N5 C96 118.3(2) . .
C85 N5 Cu2 130.76(19) . .
C96 N5 Cu2 110.51(17) . .
C94 N6 C95 118.3(2) . .
C94 N6 Cu2 131.30(19) . .
C95 N6 Cu2 109.73(16) . .
N3 C43 C44 120.7(3) . .
N3 C43 C55 119.4(3) . .
C44 C43 C55 119.8(3) . .
C45 C44 C43 120.7(3) . .
C44 C45 C46 119.7(3) . .
C45 C46 C54 117.4(3) . .
C45 C46 C47 123.6(3) . .
C54 C46 C47 119.0(3) . .
C48 C47 C46 121.3(3) . .
C47 C48 C49 120.7(3) . .
C50 C49 C53 117.1(3) . .
C50 C49 C48 123.1(3) . .
C53 C49 C48 119.8(3) . .
C51 C50 C49 119.4(3) . .
C50 C51 C52 120.7(3) . .
N4 C52 C51 121.0(3) . .
N4 C52 C70 118.9(2) . .
C51 C52 C70 119.9(2) . .
N4 C53 C49 122.8(3) . .
N4 C53 C54 118.0(3) . .
C49 C53 C54 119.1(3) . .
N3 C54 C46 122.7(3) . .
N3 C54 C53 117.6(2) . .
C46 C54 C53 119.7(3) . .
C60 C55 C56 118.2(3) . .
C60 C55 C43 120.6(3) . .
C56 C55 C43 120.8(3) . .
C55 C56 C57 122.6(3) . .
C56 C57 C58 116.5(3) . .
C56 C57 C62 120.5(3) . .
C58 C57 C62 122.8(3) . .
O3 C58 C57 118.7(3) . .
O3 C58 C59 119.2(3) . .
C57 C58 C59 122.0(3) . .
C60 C59 C58 116.9(3) . .
C60 C59 C66 119.8(3) . .
C58 C59 C66 122.9(3) . .
C59 C60 C55 122.4(3) . .
C65 C62 C64 107.4(3) . .
C65 C62 C57 110.6(3) . .
C64 C62 C57 112.9(3) . .
C65 C62 C63 106.3(3) . .
C64 C62 C63 109.5(4) . .
C57 C62 C63 109.8(3) . .
C69B C66 C67B 110.9(8) . .
C69A C66 C68A 110.7(5) . .
C69A C66 C67A 107.3(4) . .
C68A C66 C67A 107.2(4) . .
C69B C66 C59 109.6(5) . .
C67B C66 C59 108.8(5) . .
C69A C66 C59 113.7(3) . .
C68A C66 C59 107.7(3) . .
C67A C66 C59 110.2(3) . .
C69B C66 C68B 106.2(9) . .
C67B C66 C68B 106.2(9) . .
C59 C66 C68B 115.1(6) . .
C75 C70 C71 118.4(2) . .
C75 C70 C52 120.0(2) . .
C71 C70 C52 121.3(2) . .
C72 C71 C70 122.0(3) . .
C71 C72 C73 116.9(2) . .
C71 C72 C77 121.1(3) . .
C73 C72 C77 121.6(2) . .
O4 C73 C74 119.5(3) . .
O4 C73 C72 118.1(2) . .
C74 C73 C72 122.4(3) . .
C75 C74 C73 116.7(2) . .
C75 C74 C81 119.7(2) . .
C73 C74 C81 123.5(3) . .
C74 C75 C70 122.6(2) . .
C79 C77 C78 106.8(3) . .
C79 C77 C80 109.3(3) . .
C78 C77 C80 107.9(3) . .
C79 C77 C72 114.4(3) . .
C78 C77 C72 110.6(2) . .
C80 C77 C72 107.7(2) . .
C83 C81 C82 107.2(3) . .
C83 C81 C84 105.6(3) . .
C82 C81 C84 109.5(4) . .
C83 C81 C74 110.9(3) . .
C82 C81 C74 113.4(3) . .
C84 C81 C74 109.9(3) . .
N5 C85 C86 121.3(3) . .
N5 C85 C97 118.6(2) . .
C86 C85 C97 120.0(2) . .
C87 C86 C85 120.5(3) . .
C86 C87 C88 119.7(3) . .
C96 C88 C87 116.6(3) . .
C96 C88 C89 119.8(3) . .
C87 C88 C89 123.6(3) . .
C90 C89 C88 120.7(3) . .
C89 C90 C91 120.7(3) . .
C95 C91 C92 117.3(3) . .
C95 C91 C90 120.0(3) . .
C92 C91 C90 122.7(3) . .
C93 C92 C91 119.1(3) . .
C92 C93 C94 121.3(3) . .
N6 C94 C93 120.7(3) . .
N6 C94 C112 119.2(2) . .
C93 C94 C112 120.0(2) . .
N6 C95 C91 123.2(2) . .
N6 C95 C96 117.6(2) . .
C91 C95 C96 119.2(3) . .
N5 C96 C88 123.4(2) . .
N5 C96 C95 117.4(2) . .
C88 C96 C95 119.2(2) . .
C98 C97 C102 118.8(3) . .
C98 C97 C85 120.4(3) . .
C102 C97 C85 120.4(2) . .
C97 C98 C99 122.3(3) . .
C98 C99 C100 116.8(3) . .
C98 C99 C104 120.4(3) . .
C100 C99 C104 122.6(3) . .
O5 C100 C101 119.3(3) . .
O5 C100 C99 119.1(3) . .
C101 C100 C99 121.5(3) . .
C102 C101 C100 117.2(3) . .
C102 C101 C108 120.3(3) . .
C100 C101 C108 121.8(3) . .
C101 C102 C97 122.0(3) . .
C105 C104 C106 108.0(3) . .
C105 C104 C99 110.7(3) . .
C106 C104 C99 112.9(3) . .
C105 C104 C107 106.5(3) . .
C106 C104 C107 109.0(3) . .
C99 C104 C107 109.5(3) . .
C109 C108 C110 107.1(3) . .
C109 C108 C111 107.6(3) . .
C110 C108 C111 108.5(3) . .
C109 C108 C101 111.5(3) . .
C110 C108 C101 115.7(3) . .
C111 C108 C101 106.2(3) . .
C113 C112 C117 118.3(3) . .
C113 C112 C94 119.8(2) . .
C117 C112 C94 121.7(2) . .
C114 C113 C112 122.6(3) . .
C113 C114 C115 116.4(3) . .
C113 C114 C119 120.5(3) . .
C115 C114 C119 122.6(3) . .
O6 C115 C116 119.1(3) . .
O6 C115 C114 118.5(3) . .
C116 C115 C114 122.3(3) . .
C117 C116 C115 116.9(3) . .
C117 C116 C123 121.2(3) . .
C115 C116 C123 121.6(3) . .
C116 C117 C112 122.2(3) . .
C122 C119 C120 107.1(3) . .
C122 C119 C114 114.8(3) . .
C120 C119 C114 111.7(3) . .
C122 C119 C121 111.4(3) . .
C120 C119 C121 103.9(3) . .
C114 C119 C121 107.4(3) . .
C125 C123 C126 109.5(3) . .
C125 C123 C124 107.7(3) . .
C126 C123 C124 106.3(3) . .
C125 C123 C116 114.2(3) . .
C126 C123 C116 107.9(2) . .
C124 C123 C116 110.9(3) . .
F3 P1 F2 91.05(17) . .
F3 P1 F4 89.43(18) . .
F2 P1 F4 178.84(16) . .
F3 P1 F6 92.20(19) . .
F2 P1 F6 89.57(15) . .
F4 P1 F6 91.47(17) . .
F3 P1 F1 178.33(18) . .
F2 P1 F1 90.14(13) . .
F4 P1 F1 89.36(15) . .
F6 P1 F1 88.97(15) . .
F3 P1 F5 90.2(2) . .
F2 P1 F5 89.68(15) . .
F4 P1 F5 89.25(16) . .
F6 P1 F5 177.53(17) . .
F1 P1 F5 88.68(15) . .
F7 P2 F11 93.5(3) . .
F7 P2 F9 177.9(2) . .
F11 P2 F9 88.59(15) . .
F7 P2 F8 89.08(15) . .
F11 P2 F8 89.67(13) . .
F9 P2 F8 90.32(13) . .
F7 P2 F12 89.6(3) . .
F11 P2 F12 176.9(2) . .
F9 P2 F12 88.36(18) . .
F8 P2 F12 89.97(13) . .
F7 P2 F10 91.99(16) . .
F11 P2 F10 89.61(15) . .
F9 P2 F10 88.63(14) . .
F8 P2 F10 178.74(14) . .
F12 P2 F10 90.70(16) . .
C174 O9 C175 114.8(5) . .
O9 C174 C173 110.7(5) . .
O9 C175 C176 111.6(5) . .
C182 O11 C183 125.1(10) . .
O11 C182 C181 115.0(10) . .
C184 C183 O11 110.1(9) . .
C178 O10 C179 112.4(5) . .
O10 C178 C177 113.9(5) . .
O10 C179 C180 109.0(6) . .
N9 C169 C170 178.0(9) . .
C172 N10A N10A 148.8(14) . 3
N10A C172 C171 175.9(12) . .
N10B C1A C171 176.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.025(3) .
Cu1 N2 2.025(3) 2_655
Cu1 N1 2.028(3) 2_655
Cu1 N1 2.028(3) .
O1 C16 1.390(3) .
O1 C19 1.425(4) .
O2 C31 1.405(5) .
O2 C34 1.458(6) .
N1 C5 1.349(4) .
N1 C1 1.375(4) .
N2 C7 1.351(5) .
N2 C11 1.378(4) .
C1 C2 1.413(5) .
C1 C1 1.438(7) 2_655
C2 C3 1.416(6) .
C2 C6 1.442(6) .
C3 C4 1.374(6) .
C4 C5 1.427(5) .
C5 C13 1.486(4) .
C6 C6 1.349(10) 2_655
C7 C8 1.420(5) .
C7 C28 1.491(5) .
C8 C9 1.361(6) .
C9 C10 1.420(7) .
C10 C11 1.408(5) .
C10 C12 1.445(6) .
C11 C11 1.443(8) 2_655
C12 C12 1.346(10) 2_655
C13 C14 1.386(4) .
C13 C18 1.393(4) .
C14 C15 1.402(5) .
C15 C16 1.406(4) .
C15 C20 1.548(4) .
C16 C17 1.415(4) .
C17 C18 1.399(4) .
C17 C24 1.542(4) .
C20 C23 1.517(6) .
C20 C21 1.518(6) .
C20 C22 1.526(6) .
C24 C27B 1.487(11) .
C24 C25A 1.504(5) .
C24 C26A 1.527(6) .
C24 C27A 1.566(6) .
C24 C25B 1.615(12) .
C24 C26B 1.640(12) .
C28 C29 1.393(5) .
C28 C33 1.400(5) .
C29 C30 1.396(5) .
C30 C31 1.401(5) .
C30 C39 1.545(5) .
C31 C32 1.412(5) .
C32 C33 1.397(5) .
C32 C35 1.552(5) .
C35 C37 1.534(7) .
C35 C38 1.548(5) .
C35 C36 1.551(6) .
C39 C42A 1.308(8) .
C39 C40B 1.412(11) .
C39 C41A 1.601(8) .
C39 C42B 1.674(9) .
C39 C41B 1.675(8) .
C39 C40A 1.714(12) .
Cu3 N8 2.006(2) 2
Cu3 N8 2.006(2) .
Cu3 N7 2.015(3) 2
Cu3 N7 2.015(3) .
O7 C142 1.394(4) .
O7 C145 1.445(4) .
O8 C157 1.397(4) .
O8 C160 1.439(5) .
N7 C131 1.338(4) .
N7 C127 1.371(4) .
N8 C137 1.345(4) .
N8 C133 1.369(3) .
C127 C128 1.410(5) .
C127 C127 1.450(6) 2
C128 C129 1.403(6) .
C128 C132 1.443(5) .
C129 C130 1.363(6) .
C130 C131 1.418(5) .
C131 C139 1.485(5) .
C132 C132 1.347(8) 2
C133 C134 1.410(4) .
C133 C133 1.443(5) 2
C134 C135 1.422(4) .
C134 C138 1.437(4) .
C135 C136 1.376(4) .
C136 C137 1.422(4) .
C137 C154 1.491(4) .
C138 C138 1.359(6) 2
C139 C144 1.396(5) .
C139 C140 1.398(4) .
C140 C141 1.385(4) .
C141 C142 1.425(4) .
C141 C146 1.551(5) .
C142 C143 1.407(5) .
C143 C144 1.402(5) .
C143 C150 1.555(5) .
C146 C148 1.532(5) .
C146 C149 1.535(5) .
C146 C147 1.550(4) .
C150 C151 1.521(5) .
C150 C153 1.541(6) .
C150 C152 1.549(5) .
C154 C155 1.376(4) .
C154 C159 1.399(4) .
C155 C156 1.413(4) .
C156 C157 1.404(5) .
C156 C161 1.550(5) .
C157 C158 1.417(5) .
C158 C159 1.392(4) .
C158 C165 1.536(5) .
C161 C164 1.545(6) .
C161 C162 1.546(6) .
C161 C163 1.546(5) .
C165 C168 1.538(6) .
C165 C167 1.545(6) .
C165 C166 1.557(6) .
Cu2 N5 2.016(2) .
Cu2 N4 2.022(2) .
Cu2 N3 2.030(2) .
Cu2 N6 2.034(2) .
O3 C58 1.386(4) .
O3 C61 1.436(5) .
O4 C73 1.394(3) .
O4 C76 1.454(4) .
O5 C100 1.386(3) .
O5 C103 1.462(4) .
O6 C115 1.392(4) .
O6 C118 1.449(4) .
N3 C43 1.349(4) .
N3 C54 1.374(4) .
N4 C52 1.348(3) .
N4 C53 1.367(3) .
N5 C85 1.346(3) .
N5 C96 1.371(3) .
N6 C94 1.349(3) .
N6 C95 1.372(4) .
C43 C44 1.424(4) .
C43 C55 1.487(4) .
C44 C45 1.362(5) .
C45 C46 1.408(4) .
C46 C54 1.415(4) .
C46 C47 1.447(5) .
C47 C48 1.354(5) .
C48 C49 1.436(4) .
C49 C50 1.415(4) .
C49 C53 1.418(4) .
C50 C51 1.374(4) .
C51 C52 1.409(4) .
C52 C70 1.489(4) .
C53 C54 1.444(4) .
C55 C60 1.394(4) .
C55 C56 1.399(4) .
C56 C57 1.401(5) .
C57 C58 1.414(5) .
C57 C62 1.547(4) .
C58 C59 1.420(5) .
C59 C60 1.394(5) .
C59 C66 1.554(5) .
C62 C65 1.531(6) .
C62 C64 1.533(6) .
C62 C63 1.550(5) .
C66 C69B 1.519(13) .
C66 C67B 1.531(14) .
C66 C69A 1.533(7) .
C66 C68A 1.543(6) .
C66 C67A 1.550(6) .
C66 C68B 1.623(15) .
C70 C75 1.397(4) .
C70 C71 1.397(4) .
C71 C72 1.392(4) .
C72 C73 1.420(4) .
C72 C77 1.557(4) .
C73 C74 1.405(4) .
C74 C75 1.395(4) .
C74 C81 1.549(4) .
C77 C79 1.535(5) .
C77 C78 1.546(5) .
C77 C80 1.548(4) .
C81 C83 1.528(5) .
C81 C82 1.532(5) .
C81 C84 1.547(5) .
C85 C86 1.409(4) .
C85 C97 1.487(4) .
C86 C87 1.371(4) .
C87 C88 1.416(4) .
C88 C96 1.412(4) .
C88 C89 1.430(4) .
C89 C90 1.360(4) .
C90 C91 1.436(4) .
C91 C95 1.404(4) .
C91 C92 1.416(4) .
C92 C93 1.359(4) .
C93 C94 1.412(4) .
C94 C112 1.489(4) .
C95 C96 1.447(4) .
C97 C98 1.395(4) .
C97 C102 1.398(4) .
C98 C99 1.398(4) .
C99 C100 1.424(4) .
C99 C104 1.545(4) .
C100 C101 1.420(4) .
C101 C102 1.392(4) .
C101 C108 1.560(4) .
C104 C105 1.535(5) .
C104 C106 1.541(5) .
C104 C107 1.549(5) .
C108 C109 1.536(5) .
C108 C110 1.548(5) .
C108 C111 1.549(4) .
C112 C113 1.398(4) .
C112 C117 1.401(4) .
C113 C114 1.390(4) .
C114 C115 1.420(4) .
C114 C119 1.551(4) .
C115 C116 1.415(4) .
C116 C117 1.391(4) .
C116 C123 1.554(4) .
C119 C122 1.515(5) .
C119 C120 1.546(5) .
C119 C121 1.555(5) .
C123 C125 1.547(5) .
C123 C126 1.549(4) .
C123 C124 1.550(5) .
P1 F3 1.574(3) .
P1 F2 1.597(3) .
P1 F4 1.600(3) .
P1 F6 1.603(3) .
P1 F1 1.608(3) .
P1 F5 1.616(3) .
P2 F7 1.546(3) .
P2 F11 1.588(3) .
P2 F9 1.588(2) .
P2 F8 1.593(2) .
P2 F12 1.595(3) .
P2 F10 1.605(2) .
O9 C174 1.428(6) .
O9 C175 1.433(7) .
C173 C174 1.479(8) .
C175 C176 1.486(9) .
O11 C182 1.141(12) .
O11 C183 1.645(9) .
C181 C182 1.547(17) .
C183 C184 1.261(11) .
O10 C178 1.382(6) .
O10 C179 1.409(7) .
C177 C178 1.494(8) .
C179 C180 1.570(10) .
N9 C169 1.128(9) .
C169 C170 1.481(10) .
C171 C172 1.328(15) .
C171 C1A 1.445(11) .
N10A C172 1.150(17) .
N10A N10A 1.89(3) 3
N10B C1A 1.132(12) .
