#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034703.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_7034703
loop_
_publ_author_name
'Frost, Jamie M.'
'Stirling, Robert J.'
'Sanz, Sergio'
'Vyas, Nidhi'
'Nichol, Gary S.'
'Rajaraman, Gopalan'
'Brechin, Euan K.'
_publ_section_title
;
 Turning a "useless" ligand into a "useful" ligand: a
 magneto-structural study of an unusual family of Cu(II) wheels derived
 from functionalised phenolic oximes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10177
_journal_page_last               10187
_journal_paper_doi               10.1039/c5dt00884k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C80 H98 Cu8 N12 O20, 2.78(C H4 O), 2(B F4), 2(C4 H10 O1)'
_chemical_formula_sum            'C90.78 H129.13 B2 Cu8 F8 N12 O24.78'
_chemical_formula_weight         2467.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2014-10-16 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0240(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3511(4)
_cell_length_b                   17.1783(2)
_cell_length_c                   26.2510(5)
_cell_measurement_reflns_used    24681
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.9620
_cell_measurement_theta_min      3.5540
_cell_volume                     10335.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
Olex2
;
_computing_publication_material
;
Olex2
;
_computing_structure_refinement
;
ShelXL
;
_computing_structure_solution
;
XT
;
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9105
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0273581000
_diffrn_orient_matrix_UB_12      0.0027017000
_diffrn_orient_matrix_UB_13      -0.0171667000
_diffrn_orient_matrix_UB_21      0.0029172000
_diffrn_orient_matrix_UB_22      0.0410660000
_diffrn_orient_matrix_UB_23      -0.0005555000
_diffrn_orient_matrix_UB_31      0.0141689000
_diffrn_orient_matrix_UB_32      -0.0032020000
_diffrn_orient_matrix_UB_33      -0.0215221000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            72031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.211
_diffrn_reflns_theta_min         2.850
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             5080
_exptl_crystal_size_max          0.4570
_exptl_crystal_size_mid          0.2853
_exptl_crystal_size_min          0.2033
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         15269
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0410
_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)+(0.0407P)²+28.5670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12230
_reflns_number_total             15269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00884k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7034701--7034709.cif.'
_cod_database_code               7034703
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_publ_section_exptl
;
Any special experimental details
;
_chemical_oxdiff_formula         'C30 H30 N8 O20 Cu8 B F4'
_chemical_oxdiff_usercomment     '@ 120 K RS34'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H12 of O12, H3 of O3, H8 of O8, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H13 of O13
2. Restrained distances
 C42A-C43A
 2.5 with sigma of 0.04
 C41-C42 \\sim C43-C44
 with sigma of 0.02
 O11-C42 \\sim O11-C43
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C41, C42, O11, C43, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C41, C42, O11, C43, C44}
as
{C41A, C42A, O11A, C43A, C44A}
6. Others
 Sof(O13)=Sof(H13)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Sof(B1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(2)
 Sof(B1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(2)
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42C)=Sof(H42D)=
 Sof(O11A)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=1-FVAR(3)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(O11)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(3)
7.a Everything fixed:
 C41A, C42A, O11A, C43A, C44A
7.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C42(H42A,H42B), C43(H43A,H43B), C42A(H42C,H42D), C43A(H43C,
 H43D)
7.c Me refined with riding coordinates:
 C41A(H41D,H41E,H41F), C44A(H44D,H44E,H44F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C17(H17), C19(H19), C29(H29), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38)
7.e Tetrahedral OH refined with riding coordinates:
 O13(H13)
7.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C40(H40A,H40B,H40C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C41(H41A,H41B,
 H41C), C44(H44A,H44B,H44C)
7.g Idealised tetrahedral OH refined as rotating group:
 O3(H3), O8(H8), O12(H12)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.01358(2) 0.74979(2) 0.90094(2) 0.01818(7) Uani 1 1 d . . . . .
Cu2 Cu -0.14271(2) 0.77689(2) 0.81397(2) 0.01670(6) Uani 1 1 d . . . . .
Cu3 Cu 0.17262(2) 0.68324(2) 0.79598(2) 0.01789(6) Uani 1 1 d . . . . .
Cu4 Cu 0.10179(2) 0.65008(2) 0.89019(2) 0.02083(7) Uani 1 1 d . . . . .
O1 O -0.07473(7) 0.81930(9) 0.86331(6) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.08022(8) 0.73298(10) 0.84325(7) 0.0240(4) Uani 1 1 d . . . . .
O3 O -0.20661(8) 0.71447(10) 0.85880(8) 0.0286(4) Uani 1 1 d . . . . .
H3 H -0.2327 0.6914 0.8378 0.034 Uiso 1 1 calc R U . . .
O4 O -0.18909(7) 0.76672(9) 0.74609(6) 0.0206(3) Uani 1 1 d . . . . .
O5 O 0.14934(7) 0.60698(9) 0.84115(6) 0.0207(3) Uani 1 1 d . . . . .
O6 O 0.09740(7) 0.68826(9) 0.69462(7) 0.0232(3) Uani 1 1 d . . . . .
O7 O 0.03302(8) 0.65683(10) 0.91812(7) 0.0244(4) Uani 1 1 d . . . . .
O8 O 0.18214(9) 0.71337(11) 0.94189(7) 0.0323(4) Uani 1 1 d . . . . .
H8 H 0.1989 0.7185 0.9165 0.039 Uiso 1 1 calc R U . . .
O9 O 0.23240(7) 0.71648(10) 0.85614(7) 0.0248(4) Uani 1 1 d . . . . .
O10 O 0.28852(11) 0.64452(15) 0.81589(9) 0.0533(7) Uani 1 1 d . . . . .
N1 N 0.03927(8) 0.78300(11) 0.85423(8) 0.0185(4) Uani 1 1 d . . . . .
N2 N -0.19431(8) 0.86877(11) 0.82210(8) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.11628(8) 0.64110(11) 0.73583(8) 0.0186(4) Uani 1 1 d . . . . .
N4 N 0.12749(10) 0.56478(12) 0.94171(8) 0.0271(5) Uani 1 1 d . . . . .
N5 N 0.01678(10) 0.82769(13) 0.96782(9) 0.0294(5) Uani 1 1 d . . . . .
N6 N -0.06905(9) 0.72412(12) 0.94852(8) 0.0236(4) Uani 1 1 d . . . . .
C1 C -0.06118(10) 0.89134(12) 0.84911(8) 0.0168(4) Uani 1 1 d . . . . .
C2 C -0.10414(10) 0.95017(13) 0.84507(9) 0.0189(4) Uani 1 1 d . . . . .
C3 C -0.09139(10) 1.02574(13) 0.83214(9) 0.0211(5) Uani 1 1 d . . . . .
H3A H -0.1211 1.0643 0.8283 0.025 Uiso 1 1 calc R U . . .
C4 C -0.03575(11) 1.04603(13) 0.82467(10) 0.0238(5) Uani 1 1 d . . . . .
C5 C 0.00532(11) 0.98757(14) 0.82628(10) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.0429 1.0007 0.8202 0.028 Uiso 1 1 calc R U . . .
C6 C -0.00649(10) 0.90915(13) 0.83667(9) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.03681(10) 0.84913(13) 0.83002(9) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.07724(15) 0.86246(18) 0.79266(13) 0.0446(9) Uani 1 1 d . . . . .
H8A H 0.1173 0.8677 0.8120 0.067 Uiso 1 1 calc R U . . .
H8B H 0.0659 0.9102 0.7728 0.067 Uiso 1 1 calc R U . . .
H8C H 0.0749 0.8182 0.7688 0.067 Uiso 1 1 calc R U . . .
C9 C -0.02056(13) 1.13026(15) 0.81644(13) 0.0352(6) Uani 1 1 d . . . . .
H9A H -0.0491 1.1522 0.7878 0.053 Uiso 1 1 calc R U . . .
H9B H 0.0185 1.1331 0.8080 0.053 Uiso 1 1 calc R U . . .
H9C H -0.0213 1.1600 0.8482 0.053 Uiso 1 1 calc R U . . .
C10 C -0.16284(10) 0.93032(13) 0.85679(10) 0.0226(5) Uani 1 1 d . . . . .
H10A H -0.1578 0.9124 0.8932 0.027 Uiso 1 1 calc R U . . .
H10B H -0.1871 0.9780 0.8534 0.027 Uiso 1 1 calc R U . . .
C11 C -0.24655(11) 0.84383(16) 0.84266(11) 0.0295(6) Uani 1 1 d . . . . .
H11A H -0.2773 0.8264 0.8136 0.035 Uiso 1 1 calc R U . . .
H11B H -0.2620 0.8886 0.8596 0.035 Uiso 1 1 calc R U . . .
C12 C -0.23168(13) 0.77813(16) 0.88153(11) 0.0325(6) Uani 1 1 d . . . . .
H12A H -0.2038 0.7970 0.9123 0.039 Uiso 1 1 calc R U . . .
H12B H -0.2675 0.7606 0.8931 0.039 Uiso 1 1 calc R U . . .
C13 C -0.21120(11) 0.89724(14) 0.76793(10) 0.0243(5) Uani 1 1 d . . . . .
H13A H -0.1779 0.9246 0.7577 0.029 Uiso 1 1 calc R U . . .
H13B H -0.2440 0.9345 0.7654 0.029 Uiso 1 1 calc R U . . .
C14 C -0.22947(11) 0.82836(14) 0.73150(10) 0.0253(5) Uani 1 1 d . . . . .
H14A H -0.2693 0.8111 0.7341 0.030 Uiso 1 1 calc R U . . .
H14B H -0.2297 0.8440 0.6952 0.030 Uiso 1 1 calc R U . . .
C15 C 0.12963(10) 0.53497(13) 0.82691(10) 0.0204(4) Uani 1 1 d . . . . .
C16 C 0.13365(11) 0.47831(13) 0.86630(10) 0.0232(5) Uani 1 1 d . . . . .
C17 C 0.11601(11) 0.40232(14) 0.85287(11) 0.0269(5) Uani 1 1 d . . . . .
H17 H 0.1182 0.3644 0.8795 0.032 Uiso 1 1 calc R U . . .
C18 C 0.09533(11) 0.38045(14) 0.80189(11) 0.0277(5) Uani 1 1 d . . . . .
C19 C 0.08818(11) 0.43797(13) 0.76410(11) 0.0249(5) Uani 1 1 d . . . . .
H19 H 0.0724 0.4240 0.7292 0.030 Uiso 1 1 calc R U . . .
C20 C 0.10349(10) 0.51641(13) 0.77540(10) 0.0203(4) Uani 1 1 d . . . . .
C21 C 0.08805(10) 0.57539(13) 0.73406(9) 0.0191(4) Uani 1 1 d . . . . .
C22 C 0.03770(11) 0.56096(15) 0.69021(10) 0.0276(5) Uani 1 1 d . . . . .
H22A H 0.0128 0.6073 0.6848 0.041 Uiso 1 1 calc R U . . .
H22B H 0.0150 0.5165 0.6987 0.041 Uiso 1 1 calc R U . . .
H22C H 0.0525 0.5496 0.6585 0.041 Uiso 1 1 calc R U . . .
C23 C 0.08072(14) 0.29654(15) 0.78722(14) 0.0396(7) Uani 1 1 d . . . . .
H23A H 0.1168 0.2660 0.7917 0.059 Uiso 1 1 calc R U . . .
H23B H 0.0606 0.2940 0.7509 0.059 Uiso 1 1 calc R U . . .
H23C H 0.0553 0.2754 0.8096 0.059 Uiso 1 1 calc R U . . .
C24 C 0.16009(12) 0.50071(14) 0.92096(10) 0.0276(5) Uani 1 1 d . . . . .
H24A H 0.1610 0.4544 0.9436 0.033 Uiso 1 1 calc R U . . .
H24B H 0.2009 0.5176 0.9223 0.033 Uiso 1 1 calc R U . . .
C25 C 0.07103(13) 0.53517(16) 0.95317(12) 0.0335(6) Uani 1 1 d . . . . .
H25A H 0.0785 0.5041 0.9855 0.040 Uiso 1 1 calc R U . . .
H25B H 0.0518 0.5011 0.9246 0.040 Uiso 1 1 calc R U . . .
C26 C 0.03124(14) 0.60351(16) 0.95917(11) 0.0343(6) Uani 1 1 d . . . . .
H26A H -0.0092 0.5849 0.9577 0.041 Uiso 1 1 calc R U . . .
H26B H 0.0447 0.6293 0.9931 0.041 Uiso 1 1 calc R U . . .
C27 C 0.16392(15) 0.59991(17) 0.98865(11) 0.0384(7) Uani 1 1 d . . . . .
H27A H 0.1829 0.5579 1.0117 0.046 Uiso 1 1 calc R U . . .
H27B H 0.1386 0.6299 1.0078 0.046 Uiso 1 1 calc R U . . .
C28 C 0.20998(14) 0.65286(18) 0.97501(12) 0.0404(7) Uani 1 1 d . . . . .
H28A H 0.2334 0.6756 1.0070 0.049 Uiso 1 1 calc R U . . .
H28B H 0.2365 0.6230 0.9571 0.049 Uiso 1 1 calc R U . . .
C29 C 0.06152(14) 0.87719(18) 0.97558(12) 0.0379(6) Uani 1 1 d . . . . .
H29 H 0.0895 0.8738 0.9538 0.046 Uiso 1 1 calc R U . . .
C30 C 0.06886(15) 0.93342(19) 1.01418(12) 0.0423(7) Uani 1 1 d . . . . .
H30 H 0.1017 0.9671 1.0193 0.051 Uiso 1 1 calc R U . . .
C31 C 0.02760(16) 0.93923(19) 1.04471(12) 0.0438(8) Uani 1 1 d . . . . .
H31 H 0.0309 0.9785 1.0706 0.053 Uiso 1 1 calc R U . . .
C32 C -0.01893(15) 0.88783(18) 1.03781(11) 0.0378(7) Uani 1 1 d . . . . .
H32 H -0.0475 0.8909 1.0591 0.045 Uiso 1 1 calc R U . . .
C33 C -0.02297(12) 0.83142(15) 0.99900(10) 0.0282(5) Uani 1 1 d . . . . .
C34 C -0.06930(12) 0.77195(15) 0.98943(10) 0.0271(5) Uani 1 1 d . . . . .
C35 C -0.11147(14) 0.76339(19) 1.02021(11) 0.0369(7) Uani 1 1 d . . . . .
H35 H -0.1119 0.7973 1.0487 0.044 Uiso 1 1 calc R U . . .
C36 C -0.15262(13) 0.70496(19) 1.00868(12) 0.0386(7) Uani 1 1 d . . . . .
H36 H -0.1820 0.6992 1.0289 0.046 Uiso 1 1 calc R U . . .
C37 C -0.15113(13) 0.65531(18) 0.96808(12) 0.0357(6) Uani 1 1 d . . . . .
H37 H -0.1783 0.6139 0.9604 0.043 Uiso 1 1 calc R U . . .
C38 C -0.10861(12) 0.66750(15) 0.93847(11) 0.0285(5) Uani 1 1 d . . . . .
H38 H -0.1077 0.6340 0.9098 0.034 Uiso 1 1 calc R U . . .
C39 C 0.28133(13) 0.6847(2) 0.85337(12) 0.0428(8) Uani 1 1 d . . . . .
C40 C 0.33034(18) 0.6981(5) 0.89903(18) 0.118(3) Uani 1 1 d . U . . .
H40A H 0.3673 0.7028 0.8868 0.177 Uiso 1 1 calc R U . . .
H40B H 0.3326 0.6540 0.9231 0.177 Uiso 1 1 calc R U . . .
H40C H 0.3230 0.7460 0.9169 0.177 Uiso 1 1 calc R U . . .
O12 O 0.29529(10) 0.65935(14) 0.71324(9) 0.0443(5) Uani 1 1 d . . . . .
H12 H 0.2912 0.6534 0.7441 0.053 Uiso 1 1 calc R U . . .
C45 C 0.33359(15) 0.60166(19) 0.70059(14) 0.0445(8) Uani 1 1 d . . . . .
H45A H 0.3353 0.6053 0.6636 0.067 Uiso 1 1 calc R U . . .
H45B H 0.3193 0.5500 0.7080 0.067 Uiso 1 1 calc R U . . .
H45C H 0.3727 0.6097 0.7214 0.067 Uiso 1 1 calc R U . . .
O13 O -0.3388(8) 0.4529(6) 0.8739(5) 0.163(7) Uani 0.391(7) 1 d . . P . .
H13 H -0.3454 0.4879 0.8944 0.245 Uiso 0.391(7) 1 calc R U P . .
C46 C -0.3147(5) 0.3895(5) 0.9018(3) 0.056(3) Uani 0.391(7) 1 d . . P . .
H46A H -0.3373 0.3428 0.8895 0.084 Uiso 0.391(7) 1 calc R U P . .
H46B H -0.3153 0.3976 0.9387 0.084 Uiso 0.391(7) 1 calc R U P . .
H46C H -0.2743 0.3829 0.8972 0.084 Uiso 0.391(7) 1 calc R U P . .
B1 B -0.2964(4) 0.5592(8) 0.9874(7) 0.061(3) Uani 0.579(6) 1 d . . P A 1
F1 F -0.30213(19) 0.5008(4) 1.0191(3) 0.098(2) Uani 0.579(6) 1 d . . P A 1
F2 F -0.3463(3) 0.5715(4) 0.9481(4) 0.101(3) Uani 0.579(6) 1 d . . P A 1
F3 F -0.2542(2) 0.5283(3) 0.9592(3) 0.0638(15) Uani 0.579(6) 1 d . . P A 1
F4 F -0.27406(19) 0.6245(3) 1.0107(3) 0.096(2) Uani 0.579(6) 1 d . . P A 1
C41 C -0.0084(3) 0.3363(5) 0.8967(3) 0.055(2) Uani 0.440(5) 1 d D U P B 1
H41A H 0.0054 0.2823 0.9003 0.083 Uiso 0.440(5) 1 calc R U P B 1
H41B H 0.0056 0.3644 0.9291 0.083 Uiso 0.440(5) 1 calc R U P B 1
H41C H 0.0066 0.3615 0.8684 0.083 Uiso 0.440(5) 1 calc R U P B 1
C42 C -0.0719(3) 0.3373(4) 0.8851(4) 0.054(2) Uani 0.440(5) 1 d D U P B 1
H42A H -0.0851 0.3112 0.8513 0.065 Uiso 0.440(5) 1 calc R U P B 1
H42B H -0.0862 0.3060 0.9118 0.065 Uiso 0.440(5) 1 calc R U P B 1
O11 O -0.09861(18) 0.4123(3) 0.8830(2) 0.0463(15) Uani 0.440(5) 1 d D U P B 1
C43 C -0.1590(2) 0.4157(4) 0.8627(3) 0.0504(19) Uani 0.440(5) 1 d D U P B 1
H43A H -0.1671 0.3891 0.8286 0.061 Uiso 0.440(5) 1 calc R U P B 1
H43B H -0.1802 0.3875 0.8863 0.061 Uiso 0.440(5) 1 calc R U P B 1
C44 C -0.1794(3) 0.4916(4) 0.8567(4) 0.059(2) Uani 0.440(5) 1 d D U P B 1
H44A H -0.1744 0.5115 0.8228 0.089 Uiso 0.440(5) 1 calc R U P B 1
H44B H -0.1573 0.5242 0.8843 0.089 Uiso 0.440(5) 1 calc R U P B 1
H44C H -0.2208 0.4927 0.8588 0.089 Uiso 0.440(5) 1 calc R U P B 1
B1A B -0.3065(6) 0.5558(13) 0.9591(8) 0.073(5) Uani 0.421(6) 1 d . . P A 2
F1A F -0.2928(4) 0.6348(6) 0.9458(6) 0.151(5) Uani 0.421(6) 1 d . . P A 2
F2A F -0.3157(7) 0.5643(8) 1.0119(4) 0.156(6) Uani 0.421(6) 1 d . . P A 2
F3A F -0.3605(4) 0.5489(7) 0.9316(4) 0.079(3) Uani 0.421(6) 1 d . . P A 2
F4A F -0.2698(5) 0.5171(12) 0.9364(8) 0.194(9) Uani 0.421(6) 1 d . . P A 2
C41A C -0.0324 0.3645 0.8921 0.184 Uiso 0.5601 1 d D . P B 2
H41D H -0.0257 0.3809 0.8579 0.276 Uiso 0.560(5) 1 calc R U P B 2
H41E H -0.0578 0.3185 0.8881 0.276 Uiso 0.560(5) 1 calc R U P B 2
H41F H 0.0050 0.3516 0.9144 0.276 Uiso 0.560(5) 1 calc R U P B 2
C42A C -0.0606 0.4282 0.9157 0.088 Uiso 0.5601 1 d D . P B 2
H42C H -0.0766 0.4062 0.9449 0.105 Uiso 0.560(5) 1 calc R U P B 2
H42D H -0.0299 0.4659 0.9307 0.105 Uiso 0.560(5) 1 calc R U P B 2
O11A O -0.1047 0.4688 0.8842 0.322 Uiso 0.5601 1 d D . P B 2
C43A C -0.1634 0.4621 0.8790 0.095 Uiso 0.5601 1 d D . P B 2
H43C H -0.1741 0.4695 0.9134 0.114 Uiso 0.560(5) 1 calc R U P B 2
H43D H -0.1751 0.4087 0.8671 0.114 Uiso 0.560(5) 1 calc R U P B 2
C44A C -0.1943 0.5149 0.8445 0.062 Uiso 0.5601 1 d D . P B 2
H44D H -0.1673 0.5435 0.8271 0.093 Uiso 0.560(5) 1 calc R U P B 2
H44E H -0.2147 0.5515 0.8634 0.093 Uiso 0.560(5) 1 calc R U P B 2
H44F H -0.2228 0.4870 0.8186 0.093 Uiso 0.560(5) 1 calc R U P B 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'
B B 0.0013 0.0007 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 20 -14 0.0889 -11.0000 20.0000 -14.0002 0.5953 0.7970 0.0814
-20 1 33 0.2019 -20.0000 0.9999 33.0004 -0.0166 -0.0356 -0.9968
-5 -13 31 0.2283 -5.0000 -13.0000 31.0004 -0.4305 -0.5657 -0.6964
21 -18 -6 0.1094 21.0000 -18.0000 -6.0001 -0.5202 -0.6746 0.4843
23 -17 -11 0.1249 23.0000 -17.0000 -11.0001 -0.4863 -0.6249 0.6171
6 -7 -35 0.1549 6.0001 -6.9999 -35.0003 0.4178 -0.2505 0.8607
-23 -11 -16 0.1084 -22.9999 -11.0000 -16.0000 0.8742 -0.5099 0.0537
23 11 15 0.1050 22.9999 11.0000 15.0000 -0.8570 0.5105 -0.0322
20 11 19 0.0830 19.9999 11.0000 19.0000 -0.8436 0.4995 -0.1608
4 24 2 0.1085 3.9999 24.0000 1.9999 -0.0789 0.9961 -0.0632
14 -14 -28 0.1420 14.0001 -13.9999 -28.0002 0.0598 -0.5185 0.8458
19 14 -25 0.2313 19.0000 14.0000 -25.0004 -0.0528 0.6442 0.7624
4 -22 -14 0.1063 4.0001 -21.9999 -14.0000 0.0715 -0.8840 0.4284
-19 -14 25 0.1966 -19.0000 -14.0000 25.0004 0.0528 -0.6442 -0.7624
-4 -24 -2 0.1315 -3.9999 -24.0000 -1.9999 0.0789 -0.9961 0.0632
-24 6 -18 0.0984 -23.9999 6.0000 -18.0001 0.9818 0.1864 0.0281
-2 3 -36 0.1473 -1.9999 3.0001 -36.0003 0.6808 0.1374 0.7369
-15 1 35 0.2016 -15.0001 0.9999 35.0004 -0.1878 -0.0221 -0.9690
24 -6 18 0.1346 23.9999 -6.0000 18.0001 -0.9818 -0.1864 -0.0281
-24 -16 -1 0.1308 -23.9999 -16.0000 -0.9998 0.6305 -0.7265 -0.2673
26 -14 -1 0.1187 26.0000 -14.0000 -1.0001 -0.7320 -0.4985 0.4347
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
O1 Cu1 N1 89.58(7) . .
O1 Cu1 N5 97.03(8) . .
O1 Cu1 N6 87.32(7) . .
O7 Cu1 O1 159.28(7) . .
O7 Cu1 N1 89.59(7) . .
O7 Cu1 N5 103.49(8) . .
O7 Cu1 N6 94.27(8) . .
N1 Cu1 N5 100.01(8) . .
N1 Cu1 N6 175.88(8) . .
N6 Cu1 N5 77.69(9) . .
O1 Cu2 O3 110.40(7) . .
O1 Cu2 N2 93.61(7) . .
O4 Cu2 O1 152.02(7) . .
O4 Cu2 O3 97.21(7) . .
O4 Cu2 N2 85.81(8) . .
O6 Cu2 O1 88.70(7) 2_556 .
O6 Cu2 O3 96.69(7) 2_556 .
O6 Cu2 O4 92.61(7) 2_556 .
O6 Cu2 N2 177.49(8) 2_556 .
N2 Cu2 O3 81.60(7) . .
O4 Cu3 O5 173.15(7) 2_556 .
O4 Cu3 O9 93.21(7) 2_556 .
O4 Cu3 N3 89.42(7) 2_556 .
O5 Cu3 O9 86.78(7) . .
O5 Cu3 N3 91.12(8) . .
O9 Cu3 N3 175.02(7) . .
O2 Cu4 O5 88.32(7) . .
O2 Cu4 O7 93.81(7) . .
O2 Cu4 O8 96.39(8) . .
O2 Cu4 N4 177.56(10) . .
O5 Cu4 O8 93.59(7) . .
O5 Cu4 N4 91.85(8) . .
O7 Cu4 O5 152.94(8) . .
O7 Cu4 O8 112.91(8) . .
O7 Cu4 N4 87.14(8) . .
N4 Cu4 O8 81.17(8) . .
Cu1 O1 Cu2 121.05(8) . .
C1 O1 Cu1 120.54(14) . .
C1 O1 Cu2 110.93(13) . .
N1 O2 Cu4 116.75(13) . .
Cu2 O3 H3 109.9 . .
C12 O3 Cu2 102.26(14) . .
C12 O3 H3 109.5 . .
Cu3 O4 Cu2 118.15(8) 2_556 .
C14 O4 Cu2 114.35(14) . .
C14 O4 Cu3 127.25(15) . 2_556
Cu3 O5 Cu4 113.86(7) . .
C15 O5 Cu3 125.37(15) . .
C15 O5 Cu4 108.46(14) . .
N3 O6 Cu2 118.17(13) . 2_556
Cu4 O7 Cu1 116.17(8) . .
C26 O7 Cu1 127.71(15) . .
C26 O7 Cu4 113.85(15) . .
Cu4 O8 H8 91.8 . .
C28 O8 Cu4 103.52(17) . .
C28 O8 H8 109.5 . .
C39 O9 Cu3 109.41(18) . .
O2 N1 Cu1 119.76(14) . .
C7 N1 Cu1 125.48(16) . .
C7 N1 O2 114.67(18) . .
C10 N2 Cu2 112.54(14) . .
C11 N2 Cu2 111.10(15) . .
C11 N2 C10 108.94(19) . .
C13 N2 Cu2 102.17(14) . .
C13 N2 C10 111.13(18) . .
C13 N2 C11 110.9(2) . .
O6 N3 Cu3 118.74(13) . .
C21 N3 Cu3 126.65(16) . .
C21 N3 O6 113.83(19) . .
C24 N4 Cu4 113.48(15) . .
C25 N4 Cu4 102.85(15) . .
C25 N4 C24 110.6(2) . .
C27 N4 Cu4 108.22(16) . .
C27 N4 C24 110.5(2) . .
C27 N4 C25 111.0(2) . .
C29 N5 Cu1 129.1(2) . .
C29 N5 C33 119.1(2) . .
C33 N5 Cu1 110.87(18) . .
C34 N6 Cu1 117.41(18) . .
C38 N6 Cu1 122.77(18) . .
C38 N6 C34 119.5(2) . .
O1 C1 C2 118.5(2) . .
O1 C1 C6 122.28(19) . .
C6 C1 C2 119.2(2) . .
C1 C2 C10 119.0(2) . .
C3 C2 C1 120.3(2) . .
C3 C2 C10 120.6(2) . .
C2 C3 H3A 119.4 . .
C2 C3 C4 121.1(2) . .
C4 C3 H3A 119.4 . .
C3 C4 C9 120.6(2) . .
C5 C4 C3 118.2(2) . .
C5 C4 C9 121.2(2) . .
C4 C5 H5 118.7 . .
C4 C5 C6 122.6(2) . .
C6 C5 H5 118.7 . .
C1 C6 C5 118.1(2) . .
C1 C6 C7 123.1(2) . .
C5 C6 C7 118.7(2) . .
N1 C7 C6 121.3(2) . .
N1 C7 C8 118.6(2) . .
C6 C7 C8 120.0(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C2 113.47(19) . .
N2 C10 H10A 108.9 . .
N2 C10 H10B 108.9 . .
C2 C10 H10A 108.9 . .
C2 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
N2 C11 H11A 109.4 . .
N2 C11 H11B 109.4 . .
N2 C11 C12 111.1(2) . .
H11A C11 H11B 108.0 . .
C12 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
O3 C12 C11 110.4(2) . .
O3 C12 H12A 109.6 . .
O3 C12 H12B 109.6 . .
C11 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
N2 C13 H13A 109.8 . .
N2 C13 H13B 109.8 . .
N2 C13 C14 109.59(19) . .
H13A C13 H13B 108.2 . .
C14 C13 H13A 109.8 . .
C14 C13 H13B 109.8 . .
O4 C14 C13 108.45(19) . .
O4 C14 H14A 110.0 . .
O4 C14 H14B 110.0 . .
C13 C14 H14A 110.0 . .
C13 C14 H14B 110.0 . .
H14A C14 H14B 108.4 . .
O5 C15 C16 117.3(2) . .
O5 C15 C20 122.4(2) . .
C20 C15 C16 120.2(2) . .
C15 C16 C24 118.8(2) . .
C17 C16 C15 119.1(2) . .
C17 C16 C24 122.0(2) . .
C16 C17 H17 119.0 . .
C18 C17 C16 122.0(2) . .
C18 C17 H17 119.0 . .
C17 C18 C19 118.0(2) . .
C17 C18 C23 121.6(2) . .
C19 C18 C23 120.4(3) . .
C18 C19 H19 118.7 . .
C18 C19 C20 122.6(2) . .
C20 C19 H19 118.7 . .
C15 C20 C19 117.6(2) . .
C15 C20 C21 123.3(2) . .
C19 C20 C21 118.9(2) . .
N3 C21 C20 121.1(2) . .
N3 C21 C22 119.2(2) . .
C20 C21 C22 119.7(2) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 C16 113.0(2) . .
N4 C24 H24A 109.0 . .
N4 C24 H24B 109.0 . .
C16 C24 H24A 109.0 . .
C16 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
N4 C25 H25A 109.7 . .
N4 C25 H25B 109.7 . .
N4 C25 C26 109.7(2) . .
H25A C25 H25B 108.2 . .
C26 C25 H25A 109.7 . .
C26 C25 H25B 109.7 . .
O7 C26 C25 108.1(2) . .
O7 C26 H26A 110.1 . .
O7 C26 H26B 110.1 . .
C25 C26 H26A 110.1 . .
C25 C26 H26B 110.1 . .
H26A C26 H26B 108.4 . .
N4 C27 H27A 109.3 . .
N4 C27 H27B 109.3 . .
N4 C27 C28 111.8(2) . .
H27A C27 H27B 107.9 . .
C28 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
O8 C28 C27 108.8(2) . .
O8 C28 H28A 109.9 . .
O8 C28 H28B 109.9 . .
C27 C28 H28A 109.9 . .
C27 C28 H28B 109.9 . .
H28A C28 H28B 108.3 . .
N5 C29 H29 118.7 . .
N5 C29 C30 122.7(3) . .
C30 C29 H29 118.7 . .
C29 C30 H30 120.8 . .
C31 C30 C29 118.4(3) . .
C31 C30 H30 120.8 . .
C30 C31 H31 120.0 . .
C30 C31 C32 119.9(3) . .
C32 C31 H31 120.0 . .
C31 C32 H32 120.7 . .
C31 C32 C33 118.7(3) . .
C33 C32 H32 120.7 . .
N5 C33 C32 121.1(3) . .
N5 C33 C34 115.5(2) . .
C32 C33 C34 123.4(3) . .
N6 C34 C33 116.2(2) . .
N6 C34 C35 120.4(3) . .
C35 C34 C33 123.4(3) . .
C34 C35 H35 120.4 . .
C36 C35 C34 119.2(3) . .
C36 C35 H35 120.4 . .
C35 C36 H36 119.9 . .
C37 C36 C35 120.1(3) . .
C37 C36 H36 119.9 . .
C36 C37 H37 121.0 . .
C36 C37 C38 117.9(3) . .
C38 C37 H37 121.0 . .
N6 C38 C37 122.8(3) . .
N6 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
O9 C39 C40 116.1(3) . .
O10 C39 O9 122.7(3) . .
O10 C39 C40 121.2(3) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C45 O12 H12 109.5 . .
O12 C45 H45A 109.5 . .
O12 C45 H45B 109.5 . .
O12 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C46 O13 H13 109.5 . .
O13 C46 H46A 109.5 . .
O13 C46 H46B 109.5 . .
O13 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
F1 B1 F2 113.7(9) . .
F1 B1 F3 101.7(8) . .
F1 B1 F4 115.1(14) . .
F2 B1 F3 103.4(12) . .
F4 B1 F2 113.8(11) . .
F4 B1 F3 107.4(8) . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
C41 C42 H42A 108.3 . .
C41 C42 H42B 108.3 . .
H42A C42 H42B 107.4 . .
O11 C42 C41 116.0(6) . .
O11 C42 H42A 108.3 . .
O11 C42 H42B 108.3 . .
C43 O11 C42 116.7(5) . .
O11 C43 H43A 109.2 . .
O11 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
C44 C43 O11 112.2(5) . .
C44 C43 H43A 109.2 . .
C44 C43 H43B 109.2 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
F2A B1A F1A 102.5(17) . .
F3A B1A F1A 100.5(14) . .
F3A B1A F2A 103.3(12) . .
F4A B1A F1A 99.7(15) . .
F4A B1A F2A 135.5(18) . .
F4A B1A F3A 109.8(18) . .
H41D C41A H41E 109.5 . .
H41D C41A H41F 109.5 . .
H41E C41A H41F 109.5 . .
C42A C41A H41D 109.5 . .
C42A C41A H41E 109.5 . .
C42A C41A H41F 109.5 . .
C41A C42A H42C 107.9 . .
C41A C42A H42D 107.9 . .
H42C C42A H42D 107.2 . .
O11A C42A C41A 117.7 . .
O11A C42A H42C 107.9 . .
O11A C42A H42D 107.9 . .
C43A O11A C42A 129.9 . .
O11A C43A H43C 108.8 . .
O11A C43A H43D 108.8 . .
O11A C43A C44A 113.6 . .
H43C C43A H43D 107.7 . .
C44A C43A H43C 108.8 . .
C44A C43A H43D 108.8 . .
C43A C44A H44D 109.5 . .
C43A C44A H44E 109.5 . .
C43A C44A H44F 109.5 . .
H44D C44A H44E 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9750(16) .
Cu1 O7 1.9364(16) .
Cu1 N1 1.9827(19) .
Cu1 N5 2.214(2) .
Cu1 N6 2.013(2) .
Cu2 O1 1.9855(16) .
Cu2 O3 2.3309(18) .
Cu2 O4 1.9080(17) .
Cu2 O6 1.8919(16) 2_556
Cu2 N2 2.0215(19) .
Cu3 O4 1.8938(16) 2_556
Cu3 O5 1.9141(16) .
Cu3 O9 1.9813(18) .
Cu3 N3 1.988(2) .
Cu4 O2 1.8876(16) .
Cu4 O5 1.9964(16) .
Cu4 O7 1.8921(17) .
Cu4 O8 2.360(2) .
Cu4 N4 2.006(2) .
O1 C1 1.347(3) .
O2 N1 1.357(2) .
O3 H3 0.8400 .
O3 C12 1.424(3) .
O4 Cu3 1.8937(16) 2_556
O4 C14 1.421(3) .
O5 C15 1.348(3) .
O6 Cu2 1.8919(16) 2_556
O6 N3 1.356(2) .
O7 C26 1.421(3) .
O8 H8 0.8400 .
O8 C28 1.429(3) .
O9 C39 1.281(3) .
O10 C39 1.240(4) .
N1 C7 1.298(3) .
N2 C10 1.494(3) .
N2 C11 1.488(3) .
N2 C13 1.484(3) .
N3 C21 1.303(3) .
N4 C24 1.499(3) .
N4 C25 1.496(4) .
N4 C27 1.485(4) .
N5 C29 1.332(4) .
N5 C33 1.351(3) .
N6 C34 1.353(3) .
N6 C38 1.333(3) .
C1 C2 1.414(3) .
C1 C6 1.411(3) .
C2 C3 1.388(3) .
C2 C10 1.500(3) .
C3 H3A 0.9500 .
C3 C4 1.395(3) .
C4 C5 1.384(3) .
C4 C9 1.515(3) .
C5 H5 0.9500 .
C5 C6 1.412(3) .
C6 C7 1.478(3) .
C7 C8 1.503(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.516(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.530(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.410(3) .
C15 C20 1.409(3) .
C16 C17 1.394(3) .
C16 C24 1.500(4) .
C17 H17 0.9500 .
C17 C18 1.385(4) .
C18 C19 1.387(4) .
C18 C23 1.514(4) .
C19 H19 0.9500 .
C19 C20 1.411(3) .
C20 C21 1.478(3) .
C21 C22 1.500(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.524(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.503(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29 0.9500 .
C29 C30 1.387(4) .
C30 H30 0.9500 .
C30 C31 1.370(5) .
C31 H31 0.9500 .
C31 C32 1.385(5) .
C32 H32 0.9500 .
C32 C33 1.396(4) .
C33 C34 1.474(4) .
C34 C35 1.396(4) .
C35 H35 0.9500 .
C35 C36 1.382(5) .
C36 H36 0.9500 .
C36 C37 1.371(5) .
C37 H37 0.9500 .
C37 C38 1.389(4) .
C38 H38 0.9500 .
C39 C40 1.508(5) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O12 H12 0.8400 .
O12 C45 1.416(4) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O13 H13 0.8400 .
O13 C46 1.371(14) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
B1 F1 1.328(18) .
B1 F2 1.416(16) .
B1 F3 1.442(14) .
B1 F4 1.335(13) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41 C42 1.455(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 O11 1.429(6) .
O11 C43 1.410(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.387(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
B1A F1A 1.45(2) .
B1A F2A 1.45(2) .
B1A F3A 1.332(18) .
B1A F4A 1.32(3) .
C41A H41D 0.9800 .
C41A H41E 0.9800 .
C41A H41F 0.9800 .
C41A C42A 1.4737 .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
C42A O11A 1.3805 .
O11A C43A 1.3582 .
C43A H43C 0.9900 .
C43A H43D 0.9900 .
C43A C44A 1.3822 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O12 0.84 1.87 2.695(3) 168.9 2_556
O8 H8 O9 0.84 1.90 2.731(3) 172.1 .
O12 H12 O10 0.84 1.90 2.741(3) 174.9 .
O13 H13 F2 0.84 2.02 2.848(14) 170.2 .
O13 H13 F3A 0.84 1.52 2.357(17) 176.8 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Cu1 O1 C1 C2 -151.02(16) .
Cu1 O1 C1 C6 31.0(3) .
Cu1 O7 C26 C25 173.73(19) .
Cu1 N1 C7 C6 1.9(3) .
Cu1 N1 C7 C8 -175.1(2) .
Cu1 N5 C29 C30 166.9(2) .
Cu1 N5 C33 C32 -167.5(2) .
Cu1 N5 C33 C34 13.3(3) .
Cu1 N6 C34 C33 -8.4(3) .
Cu1 N6 C34 C35 172.0(2) .
Cu1 N6 C38 C37 -172.6(2) .
Cu2 O1 C1 C2 58.9(2) .
Cu2 O1 C1 C6 -119.1(2) .
Cu2 O3 C12 C11 43.0(2) .
Cu2 O4 C14 C13 17.2(2) .
Cu2 O6 N3 Cu3 20.2(2) 2_556
Cu2 O6 N3 C21 -169.31(15) 2_556
Cu2 N2 C10 C2 46.5(2) .
Cu2 N2 C11 C12 36.0(3) .
Cu2 N2 C13 C14 46.0(2) .
Cu3 O4 C14 C13 -157.03(16) 2_556
Cu3 O5 C15 C16 158.50(16) .
Cu3 O5 C15 C20 -24.3(3) .
Cu3 O9 C39 O10 4.8(4) .
Cu3 O9 C39 C40 -174.4(4) .
Cu3 N3 C21 C20 -11.4(3) .
Cu3 N3 C21 C22 166.41(17) .
Cu4 O2 N1 Cu1 -20.9(2) .
Cu4 O2 N1 C7 162.45(17) .
Cu4 O5 C15 C16 -62.0(2) .
Cu4 O5 C15 C20 115.2(2) .
Cu4 O7 C26 C25 -24.2(3) .
Cu4 O8 C28 C27 -36.1(2) .
Cu4 N4 C24 C16 -41.8(3) .
Cu4 N4 C25 C26 -42.4(2) .
Cu4 N4 C27 C28 -48.6(3) .
O1 C1 C2 C3 178.0(2) .
O1 C1 C2 C10 0.1(3) .
O1 C1 C6 C5 -175.0(2) .
O1 C1 C6 C7 9.9(3) .
O2 Cu4 O7 Cu1 -13.31(11) .
O2 Cu4 O7 C26 -177.55(19) .
O2 N1 C7 C6 178.4(2) .
O2 N1 C7 C8 1.3(4) .
O5 Cu4 O2 N1 173.28(16) .
O5 Cu4 O7 Cu1 -107.08(15) .
O5 Cu4 O7 C26 88.7(2) .
O5 C15 C16 C17 -177.3(2) .
O5 C15 C16 C24 -0.9(3) .
O5 C15 C20 C19 175.6(2) .
O5 C15 C20 C21 -8.5(3) .
O6 N3 C21 C20 179.00(19) .
O6 N3 C21 C22 -3.2(3) .
O7 Cu4 O2 N1 20.28(17) .
O8 Cu4 O2 N1 -93.30(16) .
O8 Cu4 O7 Cu1 85.27(11) .
O8 Cu4 O7 C26 -79.0(2) .
N2 C11 C12 O3 -56.1(3) .
N2 C13 C14 O4 -43.2(3) .
N4 Cu4 O7 Cu1 164.43(12) .
N4 Cu4 O7 C26 0.2(2) .
N4 C25 C26 O7 45.1(3) .
N4 C27 C28 O8 59.2(3) .
N5 C29 C30 C31 -1.5(5) .
N5 C33 C34 N6 -4.4(3) .
N5 C33 C34 C35 175.2(3) .
N6 C34 C35 C36 0.6(4) .
C1 C2 C3 C4 -2.3(4) .
C1 C2 C10 N2 -60.6(3) .
C1 C6 C7 N1 -28.3(4) .
C1 C6 C7 C8 148.7(3) .
C2 C1 C6 C5 7.0(3) .
C2 C1 C6 C7 -168.0(2) .
C2 C3 C4 C5 5.2(4) .
C2 C3 C4 C9 -173.2(2) .
C3 C2 C10 N2 121.6(2) .
C3 C4 C5 C6 -1.9(4) .
C4 C5 C6 C1 -4.2(4) .
C4 C5 C6 C7 171.1(2) .
C5 C6 C7 N1 156.7(2) .
C5 C6 C7 C8 -26.3(4) .
C6 C1 C2 C3 -4.0(3) .
C6 C1 C2 C10 178.2(2) .
C9 C4 C5 C6 176.5(3) .
C10 N2 C11 C12 -88.5(2) .
C10 N2 C13 C14 166.23(19) .
C10 C2 C3 C4 175.5(2) .
C11 N2 C10 C2 170.2(2) .
C11 N2 C13 C14 -72.5(2) .
C13 N2 C10 C2 -67.4(2) .
C13 N2 C11 C12 148.9(2) .
C15 C16 C17 C18 0.8(4) .
C15 C16 C24 N4 60.6(3) .
C15 C20 C21 N3 27.0(3) .
C15 C20 C21 C22 -150.7(2) .
C16 C15 C20 C19 -7.3(3) .
C16 C15 C20 C21 168.6(2) .
C16 C17 C18 C19 -4.9(4) .
C16 C17 C18 C23 175.2(2) .
C17 C16 C24 N4 -123.1(2) .
C17 C18 C19 C20 2.8(4) .
C18 C19 C20 C15 3.2(4) .
C18 C19 C20 C21 -172.9(2) .
C19 C20 C21 N3 -157.2(2) .
C19 C20 C21 C22 25.1(3) .
C20 C15 C16 C17 5.4(3) .
C20 C15 C16 C24 -178.2(2) .
C23 C18 C19 C20 -177.2(2) .
C24 N4 C25 C26 -163.9(2) .
C24 N4 C27 C28 76.2(3) .
C24 C16 C17 C18 -175.5(2) .
C25 N4 C24 C16 73.1(3) .
C25 N4 C27 C28 -160.8(2) .
C27 N4 C24 C16 -163.6(2) .
C27 N4 C25 C26 73.1(3) .
C29 N5 C33 C32 2.3(4) .
C29 N5 C33 C34 -177.0(2) .
C29 C30 C31 C32 2.3(5) .
C30 C31 C32 C33 -0.8(5) .
C31 C32 C33 N5 -1.5(4) .
C31 C32 C33 C34 177.7(3) .
C32 C33 C34 N6 176.4(2) .
C32 C33 C34 C35 -4.0(4) .
C33 N5 C29 C30 -0.7(4) .
C33 C34 C35 C36 -178.9(3) .
C34 N6 C38 C37 0.6(4) .
C34 C35 C36 C37 1.2(4) .
C35 C36 C37 C38 -2.1(4) .
C36 C37 C38 N6 1.2(4) .
C38 N6 C34 C33 178.0(2) .
C38 N6 C34 C35 -1.5(4) .
C41 C42 O11 C43 168.8(7) .
C42 O11 C43 C44 -173.0(8) .
C41A C42A O11A C43A 100.2 .
C42A O11A C43A C44A 178.0 .
