#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003644.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_7003644
loop_
_publ_author_name
'Li, Qing-Xiang'
'Wang, Yi-Ning'
'Luo, Qin-Hui'
'Hu, Xue-Lei'
'Li, Yi-Zhi'
_publ_section_title
;
 New fluorenyl-substituted ditopic dioxotetraamine ligands and their
 copper(ii) complexes---synthesis, crystal structure, magnetic
 properties and solution behavior
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2487
_journal_page_last               2494
_journal_paper_doi               10.1039/b717866b
_journal_year                    2008
_chemical_formula_sum            'C68 H62 Cu2 N8 O9'
_chemical_formula_weight         1262.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.749(2)
_cell_length_b                   19.026(3)
_cell_length_c                   24.307(4)
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.45
_cell_measurement_theta_min      2.43
_cell_volume                     6352.3(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         11138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0504P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                5989
_reflns_number_total             11138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717866b.txt
_cod_data_source_block           20509bm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.10897(3) 0.51759(2) 0.295810(17) 0.05937(15) Uani 1 1 d . . .
Cu2 Cu 0.69328(3) 0.47966(2) 0.091860(17) 0.06103(15) Uani 1 1 d . . .
N1 N 1.12922(19) 0.41626(15) 0.28817(13) 0.0588(8) Uani 1 1 d . . .
N2 N 0.93246(19) 0.36966(14) 0.23762(11) 0.0602(8) Uani 1 1 d . . .
H2C H 0.9756 0.3436 0.2577 0.090 Uiso 1 1 d R . .
N3 N 0.66288(18) 0.34803(14) 0.21936(11) 0.0536(7) Uani 1 1 d . . .
H3A H 0.6362 0.3241 0.2468 0.064 Uiso 1 1 d R . .
N4 N 0.6999(2) 0.37587(15) 0.10422(11) 0.0592(8) Uani 1 1 d . . .
N5 N 0.6874(2) 0.58573(15) 0.09294(11) 0.0624(8) Uani 1 1 d . . .
N6 N 0.7617(2) 0.60030(15) 0.20715(12) 0.0587(8) Uani 1 1 d . . .
H6A H 0.7028 0.5882 0.1926 0.070 Uiso 1 1 d R . .
N7 N 0.85074(19) 0.59413(14) 0.33515(11) 0.0572(7) Uani 1 1 d . . .
H7A H 0.8726 0.6015 0.3013 0.069 Uiso 1 1 d R . .
N8 N 1.05600(19) 0.61409(15) 0.30240(13) 0.0587(8) Uani 1 1 d . . .
C1 C 1.1651(3) 0.4633(2) 0.40363(17) 0.0712(11) Uani 1 1 d . . .
C2 C 1.1820(3) 0.4774(2) 0.46060(16) 0.0778(11) Uani 1 1 d . . .
H2 H 1.1706 0.5219 0.4748 0.093 Uiso 1 1 calc R . .
C3 C 1.2170(3) 0.4217(3) 0.49581(18) 0.0830(13) Uani 1 1 d . . .
H3 H 1.2286 0.4314 0.5330 0.100 Uiso 1 1 calc R . .
C4 C 1.2339(3) 0.3567(3) 0.47816(18) 0.0820(12) Uani 1 1 d . . .
H4 H 1.2555 0.3213 0.5021 0.098 Uiso 1 1 calc R . .
C5 C 1.2173(3) 0.3444(2) 0.42167(17) 0.0767(12) Uani 1 1 d . . .
H5 H 1.2295 0.2995 0.4084 0.092 Uiso 1 1 calc R . .
C6 C 1.1828(2) 0.3963(2) 0.38339(17) 0.0686(11) Uani 1 1 d . . .
C7 C 1.1617(2) 0.3781(2) 0.32702(16) 0.0632(10) Uani 1 1 d . . .
H7 H 1.1736 0.3315 0.3178 0.076 Uiso 1 1 calc R . .
C8 C 1.1180(3) 0.5840(2) 0.18920(17) 0.0644(10) Uani 1 1 d . . .
C9 C 1.1385(3) 0.5765(2) 0.13205(17) 0.0699(11) Uani 1 1 d . . .
H9 H 1.1663 0.5351 0.1198 0.084 Uiso 1 1 calc R . .
C10 C 1.1172(3) 0.6300(2) 0.09524(17) 0.0776(12) Uani 1 1 d . . .
H10 H 1.1308 0.6241 0.0584 0.093 Uiso 1 1 calc R . .
C11 C 1.0763(3) 0.6920(2) 0.11207(18) 0.0796(12) Uani 1 1 d . . .
H11 H 1.0608 0.7276 0.0869 0.096 Uiso 1 1 calc R . .
C12 C 1.0585(3) 0.7002(2) 0.16837(18) 0.0755(11) Uani 1 1 d . . .
H12 H 1.0342 0.7429 0.1803 0.091 Uiso 1 1 calc R . .
C13 C 1.0758(3) 0.6466(2) 0.20705(17) 0.0645(10) Uani 1 1 d . . .
C14 C 1.0503(2) 0.6560(2) 0.26287(17) 0.0622(10) Uani 1 1 d . . .
H14 H 1.0257 0.7001 0.2711 0.075 Uiso 1 1 calc R . .
C15 C 0.8908(3) 0.4342(2) 0.07254(14) 0.0623(10) Uani 1 1 d . . .
C16 C 0.9833(3) 0.4505(2) 0.05779(14) 0.0672(10) Uani 1 1 d . . .
H16 H 1.0015 0.4974 0.0551 0.081 Uiso 1 1 calc R . .
C17 C 1.0504(3) 0.3984(2) 0.04674(15) 0.0740(11) Uani 1 1 d . . .
H17 H 1.1123 0.4112 0.0364 0.089 Uiso 1 1 calc R . .
C18 C 1.0273(3) 0.3277(2) 0.05069(15) 0.0746(11) Uani 1 1 d . . .
H18 H 1.0727 0.2933 0.0429 0.090 Uiso 1 1 calc R . .
C19 C 0.9365(3) 0.3099(2) 0.06625(15) 0.0697(11) Uani 1 1 d . . .
H19 H 0.9201 0.2628 0.0700 0.084 Uiso 1 1 calc R . .
C20 C 0.8677(3) 0.3621(2) 0.07664(14) 0.0619(10) Uani 1 1 d . . .
C21 C 0.7778(3) 0.33968(19) 0.09438(14) 0.0611(10) Uani 1 1 d . . .
H21 H 0.7725 0.2915 0.1001 0.073 Uiso 1 1 calc R . .
C22 C 0.4948(3) 0.5193(2) 0.06959(16) 0.0738(11) Uani 1 1 d . . .
C23 C 0.3966(3) 0.5017(2) 0.05558(15) 0.0783(12) Uani 1 1 d . . .
H23 H 0.3768 0.4554 0.0599 0.094 Uiso 1 1 calc R . .
C24 C 0.3301(3) 0.5494(3) 0.03617(16) 0.0795(12) Uani 1 1 d . . .
H24 H 0.2666 0.5352 0.0273 0.095 Uiso 1 1 calc R . .
C25 C 0.3551(3) 0.6167(3) 0.02971(16) 0.0812(13) Uani 1 1 d . . .
H25 H 0.3077 0.6482 0.0168 0.097 Uiso 1 1 calc R . .
C26 C 0.4451(3) 0.6409(2) 0.04096(15) 0.0780(12) Uani 1 1 d . . .
H26 H 0.4602 0.6880 0.0358 0.094 Uiso 1 1 calc R . .
C27 C 0.5168(3) 0.5929(2) 0.06085(15) 0.0718(11) Uani 1 1 d . . .
C28 C 0.6102(3) 0.6185(2) 0.07594(15) 0.0689(11) Uani 1 1 d . . .
H28 H 0.6172 0.6670 0.0731 0.083 Uiso 1 1 calc R . .
C29 C 0.7597(2) 0.41716(19) 0.34327(15) 0.0649(10) Uani 1 1 d . . .
H29 H 0.7706 0.4680 0.3428 0.078 Uiso 1 1 calc R . .
C30 C 0.8206(3) 0.3838(2) 0.39184(16) 0.0681(11) Uani 1 1 d . . .
C31 C 0.9220(3) 0.3804(2) 0.40153(18) 0.0750(11) Uani 1 1 d . . .
H31 H 0.9632 0.3995 0.3761 0.090 Uiso 1 1 calc R . .
C32 C 0.9599(3) 0.3494(2) 0.44782(18) 0.0813(12) Uani 1 1 d . . .
H32 H 1.0268 0.3480 0.4550 0.098 Uiso 1 1 calc R . .
C33 C 0.8965(3) 0.3197(2) 0.48433(17) 0.0834(12) Uani 1 1 d . . .
H33 H 0.9233 0.2976 0.5156 0.100 Uiso 1 1 calc R . .
C34 C 0.7978(3) 0.3209(2) 0.47721(18) 0.0794(12) Uani 1 1 d . . .
H34 H 0.7582 0.3011 0.5031 0.095 Uiso 1 1 calc R . .
C35 C 0.7579(3) 0.3530(2) 0.42979(17) 0.0710(11) Uani 1 1 d . . .
C36 C 0.6581(3) 0.3672(2) 0.41041(18) 0.0708(11) Uani 1 1 d . . .
C37 C 0.5739(3) 0.3498(2) 0.43783(17) 0.0801(12) Uani 1 1 d . . .
H37 H 0.5755 0.3250 0.4708 0.096 Uiso 1 1 calc R . .
C38 C 0.4869(3) 0.3730(2) 0.4112(2) 0.0839(13) Uani 1 1 d . . .
H38 H 0.4284 0.3639 0.4277 0.101 Uiso 1 1 calc R . .
C39 C 0.4845(3) 0.4091(2) 0.3609(2) 0.0843(13) Uani 1 1 d . . .
H39 H 0.4250 0.4228 0.3447 0.101 Uiso 1 1 calc R . .
C40 C 0.5695(3) 0.4247(2) 0.33507(18) 0.0796(12) Uani 1 1 d . . .
H40 H 0.5693 0.4491 0.3019 0.096 Uiso 1 1 calc R . .
C41 C 0.6547(3) 0.4017(2) 0.36143(18) 0.0700(11) Uani 1 1 d . . .
C42 C 0.6027(3) 0.6635(2) 0.30704(15) 0.0714(11) Uani 1 1 d . . .
H42 H 0.6165 0.7113 0.3201 0.086 Uiso 1 1 calc R . .
C43 C 0.5276(3) 0.6707(2) 0.25910(18) 0.0766(12) Uani 1 1 d . . .
C44 C 0.5378(3) 0.7012(2) 0.20649(18) 0.0822(12) Uani 1 1 d . . .
H44 H 0.5980 0.7174 0.1959 0.099 Uiso 1 1 calc R . .
C45 C 0.4565(3) 0.7065(2) 0.17108(18) 0.0879(13) Uani 1 1 d . . .
H45 H 0.4602 0.7267 0.1364 0.106 Uiso 1 1 calc R . .
C46 C 0.3689(3) 0.6803(2) 0.1893(2) 0.0918(14) Uani 1 1 d . . .
H46 H 0.3232 0.6897 0.1609 0.110 Uiso 1 1 d R . .
C47 C 0.3552(3) 0.6520(2) 0.2429(2) 0.0908(13) Uani 1 1 d . . .
H47 H 0.2945 0.6377 0.2541 0.109 Uiso 1 1 calc R . .
C48 C 0.4404(3) 0.6472(2) 0.27764(19) 0.0805(12) Uani 1 1 d . . .
C49 C 0.4536(3) 0.6213(2) 0.33302(19) 0.0797(12) Uani 1 1 d . . .
C50 C 0.3852(3) 0.5919(2) 0.3680(2) 0.0896(13) Uani 1 1 d . . .
H50 H 0.3201 0.5874 0.3565 0.108 Uiso 1 1 calc R . .
C51 C 0.4164(3) 0.5706(2) 0.4183(2) 0.0910(14) Uani 1 1 d . . .
H51 H 0.3726 0.5495 0.4413 0.109 Uiso 1 1 calc R . .
C52 C 0.5088(3) 0.5789(2) 0.43602(18) 0.0875(13) Uani 1 1 d . . .
H52 H 0.5279 0.5650 0.4715 0.105 Uiso 1 1 calc R . .
C53 C 0.5757(3) 0.6076(2) 0.40278(18) 0.0801(12) Uani 1 1 d . . .
H53 H 0.6402 0.6129 0.4153 0.096 Uiso 1 1 calc R . .
C54 C 0.5466(3) 0.6284(2) 0.35120(18) 0.0745(11) Uani 1 1 d . . .
C55 C 1.1163(2) 0.38181(18) 0.23432(14) 0.0608(10) Uani 1 1 d . . .
H55A H 1.1258 0.3316 0.2389 0.073 Uiso 1 1 calc R . .
H55B H 1.1655 0.3990 0.2103 0.073 Uiso 1 1 calc R . .
C56 C 1.0166(2) 0.39484(18) 0.20737(14) 0.0600(9) Uani 1 1 d . . .
H56A H 1.0091 0.4450 0.2016 0.072 Uiso 1 1 calc R . .
H56B H 1.0143 0.3726 0.1714 0.072 Uiso 1 1 calc R . .
C57 C 0.8844(3) 0.4128(2) 0.26903(16) 0.0631(10) Uani 1 1 d . . .
C58 C 0.7875(2) 0.38512(18) 0.28787(14) 0.0585(9) Uani 1 1 d . . .
H58 H 0.7921 0.3340 0.2920 0.070 Uiso 1 1 calc R . .
C59 C 0.7108(2) 0.4021(2) 0.24190(15) 0.0581(9) Uani 1 1 d . . .
C60 C 0.5866(2) 0.35992(18) 0.17717(14) 0.0580(9) Uani 1 1 d . . .
H60A H 0.5701 0.4095 0.1766 0.070 Uiso 1 1 calc R . .
H60B H 0.5290 0.3341 0.1868 0.070 Uiso 1 1 calc R . .
C61 C 0.6137(2) 0.33827(18) 0.12074(14) 0.0607(10) Uani 1 1 d . . .
H61A H 0.6263 0.2881 0.1203 0.073 Uiso 1 1 calc R . .
H61B H 0.5599 0.3479 0.0947 0.073 Uiso 1 1 calc R . .
C62 C 0.7774(3) 0.62687(19) 0.10816(15) 0.0647(10) Uani 1 1 d . . .
H62A H 0.8231 0.6216 0.0792 0.078 Uiso 1 1 calc R . .
H62B H 0.7605 0.6763 0.1102 0.078 Uiso 1 1 calc R . .
C63 C 0.8263(2) 0.60540(19) 0.16139(14) 0.0626(10) Uani 1 1 d . . .
H63A H 0.8571 0.5601 0.1565 0.075 Uiso 1 1 calc R . .
H63B H 0.8772 0.6391 0.1709 0.075 Uiso 1 1 calc R . .
C64 C 0.7473(2) 0.6525(2) 0.24148(15) 0.0582(9) Uani 1 1 d . . .
C65 C 0.7011(2) 0.63134(19) 0.29424(14) 0.0601(9) Uani 1 1 d . . .
H65 H 0.6885 0.5808 0.2903 0.072 Uiso 1 1 calc R . .
C66 C 0.7764(2) 0.6372(2) 0.34115(15) 0.0559(9) Uani 1 1 d . . .
C67 C 0.9367(2) 0.59621(18) 0.37445(14) 0.0602(10) Uani 1 1 d . . .
H67A H 0.9586 0.5484 0.3814 0.072 Uiso 1 1 calc R . .
H67B H 0.9166 0.6156 0.4091 0.072 Uiso 1 1 calc R . .
C68 C 1.0223(2) 0.63910(18) 0.35498(14) 0.0614(10) Uani 1 1 d . . .
H68A H 1.0028 0.6879 0.3513 0.074 Uiso 1 1 calc R . .
H68B H 1.0755 0.6366 0.3825 0.074 Uiso 1 1 calc R . .
O1 O 1.13596(17) 0.51646(14) 0.37174(10) 0.0743(7) Uani 1 1 d . . .
O2 O 1.14003(17) 0.53125(12) 0.22288(10) 0.0674(7) Uani 1 1 d . . .
O3 O 0.82981(17) 0.48430(13) 0.07989(10) 0.0664(6) Uani 1 1 d . . .
O4 O 0.55502(18) 0.47294(14) 0.08970(11) 0.0760(7) Uani 1 1 d . . .
O5 O 0.90946(16) 0.47396(13) 0.27896(9) 0.0631(6) Uani 1 1 d . . .
O6 O 0.69617(18) 0.46392(13) 0.22889(11) 0.0774(8) Uani 1 1 d . . .
O7 O 0.77143(17) 0.68023(14) 0.37786(11) 0.0741(7) Uani 1 1 d . . .
O8 O 0.77509(18) 0.71415(13) 0.23391(10) 0.0720(7) Uani 1 1 d . . .
O1W O 0.3608(4) 0.3729(3) 0.2294(2) 0.0945(17) Uiso 0.50 1 d P . .
H1WA H 0.3316 0.3951 0.2032 0.142 Uiso 0.50 1 d PR . .
H1WC H 0.3230 0.3685 0.2559 0.142 Uiso 0.50 1 d PR . .
O2W O 0.7910(6) 0.2154(5) 0.6107(3) 0.188(3) Uiso 0.50 1 d P . .
H2WA H 0.8098 0.1746 0.6208 0.226 Uiso 0.50 1 d PR . .
H2WB H 0.7338 0.2285 0.6178 0.226 Uiso 0.50 1 d PR . .
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'
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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O2 Cu1 O1 154.16(11) . . ?
O2 Cu1 N1 90.44(11) . . ?
O1 Cu1 N1 93.41(12) . . ?
O2 Cu1 N8 92.75(12) . . ?
O1 Cu1 N8 89.35(12) . . ?
N1 Cu1 N8 166.66(11) . . ?
O4 Cu2 O3 169.62(11) . . ?
O4 Cu2 N4 88.67(11) . . ?
O3 Cu2 N4 91.71(11) . . ?
O4 Cu2 N5 91.53(12) . . ?
O3 Cu2 N5 89.78(11) . . ?
N4 Cu2 N5 170.62(11) . . ?
C7 N1 C55 115.9(3) . . ?
C7 N1 Cu1 123.0(3) . . ?
C55 N1 Cu1 120.8(2) . . ?
C57 N2 C56 120.6(3) . . ?
C57 N2 H2C 111.3 . . ?
C56 N2 H2C 86.4 . . ?
C59 N3 C60 120.1(3) . . ?
C59 N3 H3A 107.3 . . ?
C60 N3 H3A 107.3 . . ?
C21 N4 C61 118.4(3) . . ?
C21 N4 Cu2 121.8(2) . . ?
C61 N4 Cu2 119.6(2) . . ?
C28 N5 C62 119.2(3) . . ?
C28 N5 Cu2 121.0(3) . . ?
C62 N5 Cu2 119.5(2) . . ?
C64 N6 C63 123.2(3) . . ?
C64 N6 H6A 106.5 . . ?
C63 N6 H6A 106.5 . . ?
C66 N7 C67 120.6(3) . . ?
C66 N7 H7A 107.2 . . ?
C67 N7 H7A 107.2 . . ?
C14 N8 C68 117.0(3) . . ?
C14 N8 Cu1 122.6(3) . . ?
C68 N8 Cu1 120.3(2) . . ?
O1 C1 C6 123.0(4) . . ?
O1 C1 C2 117.3(4) . . ?
C6 C1 C2 119.6(4) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 123.6(4) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 116.6(4) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
C4 C5 C6 124.0(4) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C1 C6 C5 117.6(4) . . ?
C1 C6 C7 121.9(4) . . ?
C5 C6 C7 120.3(4) . . ?
N1 C7 C6 129.0(4) . . ?
N1 C7 H7 115.5 . . ?
C6 C7 H7 115.5 . . ?
O2 C8 C13 122.7(4) . . ?
O2 C8 C9 118.3(3) . . ?
C13 C8 C9 119.0(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 122.8(4) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C8 118.1(4) . . ?
C12 C13 C14 120.4(4) . . ?
C8 C13 C14 121.5(4) . . ?
N8 C14 C13 130.0(4) . . ?
N8 C14 H14 115.0 . . ?
C13 C14 H14 115.0 . . ?
O3 C15 C16 119.0(4) . . ?
O3 C15 C20 124.0(3) . . ?
C16 C15 C20 116.9(4) . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 117.0(4) . . ?
C21 C20 C15 121.6(4) . . ?
C19 C20 C15 121.3(4) . . ?
N4 C21 C20 129.9(4) . . ?
N4 C21 H21 115.0 . . ?
C20 C21 H21 115.0 . . ?
O4 C22 C23 121.1(4) . . ?
O4 C22 C27 125.5(4) . . ?
C23 C22 C27 113.3(4) . . ?
C24 C23 C22 123.1(4) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 123.1(4) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 118.2(4) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C28 C27 C26 118.7(4) . . ?
C28 C27 C22 119.3(4) . . ?
C26 C27 C22 121.8(4) . . ?
N5 C28 C27 130.4(4) . . ?
N5 C28 H28 114.8 . . ?
C27 C28 H28 114.8 . . ?
C58 C29 C30 110.9(3) . . ?
C58 C29 C41 116.2(3) . . ?
C30 C29 C41 100.6(3) . . ?
C58 C29 H29 109.6 . . ?
C30 C29 H29 109.6 . . ?
C41 C29 H29 109.6 . . ?
C31 C30 C35 120.0(4) . . ?
C31 C30 C29 130.1(4) . . ?
C35 C30 C29 109.9(3) . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 124.1(4) . . ?
C34 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
C33 C34 C35 117.8(4) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C34 C35 C30 119.4(4) . . ?
C34 C35 C36 132.7(4) . . ?
C30 C35 C36 107.8(4) . . ?
C41 C36 C37 122.2(4) . . ?
C41 C36 C35 111.6(3) . . ?
C37 C36 C35 126.1(4) . . ?
C36 C37 C38 114.3(4) . . ?
C36 C37 H37 122.9 . . ?
C38 C37 H37 122.9 . . ?
C39 C38 C37 122.8(4) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C39 116.0(4) . . ?
C41 C40 H40 122.0 . . ?
C39 C40 H40 122.0 . . ?
C36 C41 C40 123.8(4) . . ?
C36 C41 C29 110.0(4) . . ?
C40 C41 C29 126.0(4) . . ?
C54 C42 C65 117.0(3) . . ?
C54 C42 C43 103.5(3) . . ?
C65 C42 C43 117.0(3) . . ?
C54 C42 H42 106.1 . . ?
C65 C42 H42 106.1 . . ?
C43 C42 H42 106.1 . . ?
C48 C43 C44 123.4(4) . . ?
C48 C43 C42 106.9(4) . . ?
C44 C43 C42 129.4(4) . . ?
C45 C44 C43 118.9(4) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 117.5(4) . . ?
C44 C45 H45 121.3 . . ?
C46 C45 H45 121.3 . . ?
C45 C46 C47 125.1(4) . . ?
C45 C46 H46 105.0 . . ?
C47 C46 H46 129.6 . . ?
C48 C47 C46 115.4(4) . . ?
C48 C47 H47 122.3 . . ?
C46 C47 H47 122.3 . . ?
C43 C48 C47 119.6(4) . . ?
C43 C48 C49 110.0(4) . . ?
C47 C48 C49 130.4(4) . . ?
C54 C49 C50 119.5(4) . . ?
C54 C49 C48 110.7(4) . . ?
C50 C49 C48 129.8(4) . . ?
C51 C50 C49 118.4(4) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C52 C51 C50 121.4(4) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 120.9(4) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C49 C54 C53 120.8(4) . . ?
C49 C54 C42 108.7(4) . . ?
C53 C54 C42 130.4(4) . . ?
N1 C55 C56 112.6(3) . . ?
N1 C55 H55A 109.1 . . ?
C56 C55 H55A 109.1 . . ?
N1 C55 H55B 109.1 . . ?
C56 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
N2 C56 C55 116.4(3) . . ?
N2 C56 H56A 108.2 . . ?
C55 C56 H56A 108.2 . . ?
N2 C56 H56B 108.2 . . ?
C55 C56 H56B 108.2 . . ?
H56A C56 H56B 107.3 . . ?
O5 C57 N2 123.9(3) . . ?
O5 C57 C58 120.6(3) . . ?
N2 C57 C58 115.2(3) . . ?
C57 C58 C59 106.9(3) . . ?
C57 C58 C29 112.3(3) . . ?
C59 C58 C29 111.3(3) . . ?
C57 C58 H58 108.7 . . ?
C59 C58 H58 108.7 . . ?
C29 C58 H58 108.7 . . ?
O6 C59 N3 124.2(3) . . ?
O6 C59 C58 119.1(3) . . ?
N3 C59 C58 116.8(3) . . ?
N3 C60 C61 113.8(3) . . ?
N3 C60 H60A 108.8 . . ?
C61 C60 H60A 108.8 . . ?
N3 C60 H60B 108.8 . . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N4 C61 C60 110.9(3) . . ?
N4 C61 H61A 109.5 . . ?
C60 C61 H61A 109.5 . . ?
N4 C61 H61B 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 N5 114.1(3) . . ?
C63 C62 H62A 108.7 . . ?
N5 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
N5 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
N6 C63 C62 114.5(3) . . ?
N6 C63 H63A 108.6 . . ?
C62 C63 H63A 108.6 . . ?
N6 C63 H63B 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
O8 C64 N6 124.0(3) . . ?
O8 C64 C65 121.1(3) . . ?
N6 C64 C65 114.7(3) . . ?
C66 C65 C64 108.8(3) . . ?
C66 C65 C42 113.6(3) . . ?
C64 C65 C42 118.4(3) . . ?
C66 C65 H65 104.9 . . ?
C64 C65 H65 104.9 . . ?
C42 C65 H65 104.9 . . ?
O7 C66 N7 124.5(3) . . ?
O7 C66 C65 123.1(3) . . ?
N7 C66 C65 112.2(3) . . ?
N7 C67 C68 114.7(3) . . ?
N7 C67 H67A 108.6 . . ?
C68 C67 H67A 108.6 . . ?
N7 C67 H67B 108.6 . . ?
C68 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
N8 C68 C67 112.1(3) . . ?
N8 C68 H68A 109.2 . . ?
C67 C68 H68A 109.2 . . ?
N8 C68 H68B 109.2 . . ?
C67 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C1 O1 Cu1 129.0(3) . . ?
C8 O2 Cu1 129.8(2) . . ?
C15 O3 Cu2 129.5(2) . . ?
C22 O4 Cu2 126.0(3) . . ?
H1WA O1W H1WC 109.5 . . ?
H2WA O2W H2WB 118.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.860(2) . ?
Cu1 O1 1.867(2) . ?
Cu1 N1 1.958(3) . ?
Cu1 N8 1.984(3) . ?
Cu2 O4 1.904(2) . ?
Cu2 O3 1.914(2) . ?
Cu2 N4 1.999(3) . ?
Cu2 N5 2.020(3) . ?
N1 C7 1.257(4) . ?
N1 C55 1.468(4) . ?
N2 C57 1.319(4) . ?
N2 C56 1.477(4) . ?
N2 H2C 0.8999 . ?
N3 C59 1.326(4) . ?
N3 C60 1.452(4) . ?
N3 H3A 0.8999 . ?
N4 C21 1.303(4) . ?
N4 C61 1.456(4) . ?
N5 C28 1.283(4) . ?
N5 C62 1.497(4) . ?
N6 C64 1.317(4) . ?
N6 C63 1.456(4) . ?
N6 H6A 0.9001 . ?
N7 C66 1.324(4) . ?
N7 C67 1.487(4) . ?
N7 H7A 0.9000 . ?
N8 C14 1.248(4) . ?
N8 C68 1.458(4) . ?
C1 O1 1.325(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.420(5) . ?
C2 C3 1.432(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.333(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(5) . ?
C7 H7 0.9300 . ?
C8 O2 1.322(4) . ?
C8 C13 1.403(5) . ?
C8 C9 1.437(5) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.427(5) . ?
C14 H14 0.9300 . ?
C15 O3 1.288(4) . ?
C15 C16 1.372(5) . ?
C15 C20 1.412(5) . ?
C16 C17 1.388(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(5) . ?
C21 H21 0.9300 . ?
C22 O4 1.291(4) . ?
C22 C23 1.418(5) . ?
C22 C27 1.449(5) . ?
C23 C24 1.358(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.337(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.337(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.414(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.407(5) . ?
C28 H28 0.9300 . ?
C29 C58 1.542(5) . ?
C29 C30 1.553(5) . ?
C29 C41 1.556(5) . ?
C29 H29 0.9800 . ?
C30 C31 1.405(5) . ?
C30 C35 1.416(5) . ?
C31 C32 1.354(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.395(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.456(5) . ?
C36 C41 1.359(5) . ?
C36 C37 1.400(5) . ?
C37 C38 1.407(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.402(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.382(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(5) . ?
C40 H40 0.9300 . ?
C42 C54 1.505(5) . ?
C42 C65 1.528(5) . ?
C42 C43 1.529(5) . ?
C42 H42 0.9800 . ?
C43 C48 1.375(5) . ?
C43 C44 1.417(5) . ?
C44 C45 1.384(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.428(6) . ?
C46 H46 0.9301 . ?
C47 C48 1.417(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.437(5) . ?
C49 C54 1.341(5) . ?
C49 C50 1.411(5) . ?
C50 C51 1.339(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.333(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.365(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.358(5) . ?
C53 H53 0.9300 . ?
C55 C56 1.514(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O5 1.234(4) . ?
C57 C58 1.522(5) . ?
C58 C59 1.537(5) . ?
C58 H58 0.9800 . ?
C59 O6 1.233(4) . ?
C60 C61 1.495(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.489(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O8 1.250(4) . ?
C64 C65 1.511(5) . ?
C65 C66 1.510(5) . ?
C65 H65 0.9800 . ?
C66 O7 1.215(4) . ?
C67 C68 1.524(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
O1W H1WA 0.8502 . ?
O1W H1WC 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
