#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:45:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180517 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/86/7218660.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_7218660
loop_
_publ_author_name
'Hsu, Wayne'
'Chen, Kuan-Ting'
'Li, Yu-Sian'
'Cheng, Po-Wen'
'Chen, Tsun-Ren'
'Chen, Jhy-Der'
_publ_section_title
;
 Crystal-to-crystal transformations and photoluminescence changes in the
 Cu(i) coordination networks based on a formamidinate ligand
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10640
_journal_paper_doi               10.1039/C4CE01791A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C48 H48 Cu4 N16 O2'
_chemical_formula_weight         1135.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.8705(3)
_cell_length_b                   21.3742(3)
_cell_length_c                   22.7059(3)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.40
_cell_volume                     9999.1(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2010)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59119
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.7809
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12388
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0414
_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)+(0.0574P)²+23.8944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                9234
_reflns_number_total             12388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01791a2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7218660
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.112434(16) 0.189232(16) 0.787903(14) 0.01528(9) Uani 1 1 d . . .
Cu2 Cu 0.100067(18) 0.087883(16) 0.732040(15) 0.01752(9) Uani 1 1 d . . .
Cu3 Cu 0.544286(16) 0.021653(17) 0.717852(15) 0.01776(9) Uani 1 1 d . . .
Cu4 Cu 0.442856(16) 0.250311(16) 0.722686(14) 0.01462(9) Uani 1 1 d . . .
N1 N 0.10275(14) 0.23810(13) 1.01971(12) 0.0279(6) Uani 1 1 d . . .
N2 N 0.10087(11) 0.13868(11) 0.85774(10) 0.0143(5) Uani 1 1 d . . .
N3 N 0.09225(11) 0.04530(11) 0.80547(10) 0.0147(5) Uani 1 1 d . . .
N4 N 0.07523(12) -0.15155(11) 0.79351(10) 0.0182(5) Uani 1 1 d . . .
N5 N 0.05878(12) 0.42638(11) 0.70814(10) 0.0181(5) Uani 1 1 d . . .
N6 N 0.07728(11) 0.22944(11) 0.71106(10) 0.0153(5) Uani 1 1 d . . .
N7 N 0.07311(11) 0.13552(11) 0.66024(10) 0.0161(5) Uani 1 1 d . . .
N8 N 0.08825(17) 0.03263(14) 0.50380(12) 0.0358(7) Uani 1 1 d . . .
N9 N 0.20076(13) 0.07477(12) 0.72394(12) 0.0241(6) Uani 1 1 d . . .
N10 N 0.39832(12) 0.04885(11) 0.70975(11) 0.0180(5) Uani 1 1 d . . .
N11 N 0.48023(12) 0.05221(11) 0.65253(10) 0.0178(5) Uani 1 1 d . . .
N12 N 0.54094(16) 0.08631(13) 0.48627(12) 0.0327(7) Uani 1 1 d . . .
N13 N 0.21331(11) 0.21330(11) 0.79873(10) 0.0178(5) Uani 1 1 d . . .
N14 N 0.41551(11) 0.23282(11) 0.79916(10) 0.0133(5) Uani 1 1 d . . .
N15 N 0.52126(11) 0.22948(11) 0.84908(10) 0.0142(5) Uani 1 1 d . . .
N16 N 0.65694(13) 0.21368(13) 1.00852(11) 0.0252(6) Uani 1 1 d . . .
C1 C 0.1184(2) 0.26295(17) 0.97066(16) 0.0383(9) Uani 1 1 d . . .
H1A H 0.1305 0.3058 0.9719 0.046 Uiso 1 1 calc R . .
C2 C 0.11860(19) 0.23102(15) 0.91750(15) 0.0319(8) Uani 1 1 d . . .
H2A H 0.1308 0.2521 0.8842 0.038 Uiso 1 1 calc R . .
C3 C 0.10104(13) 0.16873(13) 0.91290(12) 0.0171(6) Uani 1 1 d . . .
C4 C 0.0822(2) 0.14279(16) 0.96348(15) 0.0393(9) Uani 1 1 d . . .
H4A H 0.0681 0.1005 0.9631 0.047 Uiso 1 1 calc R . .
C5 C 0.0841(2) 0.17853(17) 1.01433(15) 0.0427(10) Uani 1 1 d . . .
H5A H 0.0712 0.1591 1.0482 0.051 Uiso 1 1 calc R . .
C6 C 0.09455(13) 0.07696(13) 0.85601(12) 0.0154(6) Uani 1 1 d . . .
H6A H 0.0916 0.0549 0.8918 0.018 Uiso 1 1 calc R . .
C7 C 0.08948(14) -0.11508(14) 0.74923(13) 0.0192(6) Uani 1 1 d . . .
H7A H 0.0959 -0.1347 0.7131 0.023 Uiso 1 1 calc R . .
C8 C 0.09528(14) -0.05140(14) 0.75303(12) 0.0182(6) Uani 1 1 d . . .
H8A H 0.1054 -0.0284 0.7199 0.022 Uiso 1 1 calc R . .
C9 C 0.08649(13) -0.01960(13) 0.80514(12) 0.0149(5) Uani 1 1 d . . .
C10 C 0.07172(14) -0.05713(13) 0.85168(12) 0.0176(6) Uani 1 1 d . . .
H10A H 0.0651 -0.0389 0.8884 0.021 Uiso 1 1 calc R . .
C11 C 0.06696(14) -0.12132(13) 0.84347(12) 0.0184(6) Uani 1 1 d . . .
H11A H 0.0571 -0.1458 0.8758 0.022 Uiso 1 1 calc R . .
C12 C 0.09540(14) 0.39491(14) 0.75259(12) 0.0191(6) Uani 1 1 d . . .
H12A H 0.1185 0.4183 0.7847 0.023 Uiso 1 1 calc R . .
C13 C 0.10138(14) 0.33091(14) 0.75425(12) 0.0181(6) Uani 1 1 d . . .
H13A H 0.1278 0.3114 0.7871 0.022 Uiso 1 1 calc R . .
C14 C 0.06890(13) 0.29430(13) 0.70793(12) 0.0146(5) Uani 1 1 d . . .
C15 C 0.02927(13) 0.32683(14) 0.66195(12) 0.0176(6) Uani 1 1 d . . .
H15A H 0.0049 0.3046 0.6297 0.021 Uiso 1 1 calc R . .
C16 C 0.02617(14) 0.39118(14) 0.66411(12) 0.0189(6) Uani 1 1 d . . .
H16A H -0.0008 0.4121 0.6325 0.023 Uiso 1 1 calc R . .
C17 C 0.06739(13) 0.19685(13) 0.66084(12) 0.0168(6) Uani 1 1 d . . .
H17A H 0.0558 0.2184 0.6241 0.020 Uiso 1 1 calc R . .
C18 C 0.06497(18) 0.00857(16) 0.55088(14) 0.0297(8) Uani 1 1 d . . .
H18A H 0.0524 -0.0342 0.5491 0.036 Uiso 1 1 calc R . .
C19 C 0.05815(15) 0.04161(14) 0.60139(13) 0.0223(6) Uani 1 1 d . . .
H19A H 0.0416 0.0215 0.6331 0.027 Uiso 1 1 calc R . .
C20 C 0.07554(14) 0.10466(14) 0.60625(13) 0.0192(6) Uani 1 1 d . . .
C21 C 0.09937(17) 0.13061(15) 0.55764(13) 0.0264(7) Uani 1 1 d . . .
H21A H 0.1120 0.1733 0.5581 0.032 Uiso 1 1 calc R . .
C22 C 0.10437(19) 0.09342(17) 0.50869(14) 0.0339(8) Uani 1 1 d . . .
H22A H 0.1204 0.1123 0.4761 0.041 Uiso 1 1 calc R . .
C23 C 0.22804(16) 0.10493(17) 0.68240(15) 0.0301(8) Uani 1 1 d . . .
H23A H 0.2013 0.1321 0.6560 0.036 Uiso 1 1 calc R . .
C24 C 0.29201(16) 0.09930(16) 0.67534(16) 0.0310(8) Uani 1 1 d . . .
H24A H 0.3082 0.1222 0.6450 0.037 Uiso 1 1 calc R . .
C25 C 0.33292(14) 0.05977(14) 0.71301(13) 0.0192(6) Uani 1 1 d . . .
C26 C 0.30573(15) 0.03072(15) 0.75815(13) 0.0228(6) Uani 1 1 d . . .
H26A H 0.3319 0.0051 0.7865 0.027 Uiso 1 1 calc R . .
C27 C 0.24116(15) 0.03908(15) 0.76170(14) 0.0243(7) Uani 1 1 d . . .
H27A H 0.2241 0.0183 0.7928 0.029 Uiso 1 1 calc R . .
C28 C 0.41917(14) 0.06053(14) 0.65895(13) 0.0195(6) Uani 1 1 d . . .
H28A H 0.3892 0.0754 0.6260 0.023 Uiso 1 1 calc R . .
C29 C 0.58102(18) 0.08631(15) 0.53828(15) 0.0310(8) Uani 1 1 d . . .
H29A H 0.6256 0.0946 0.5375 0.037 Uiso 1 1 calc R . .
C30 C 0.56284(16) 0.07520(14) 0.59285(14) 0.0245(7) Uani 1 1 d . . .
H30A H 0.5942 0.0759 0.6281 0.029 Uiso 1 1 calc R . .
C31 C 0.49746(15) 0.06278(13) 0.59605(13) 0.0191(6) Uani 1 1 d . . .
C32 C 0.45507(16) 0.06088(14) 0.54177(13) 0.0241(7) Uani 1 1 d . . .
H32A H 0.4104 0.0514 0.5407 0.029 Uiso 1 1 calc R . .
C33 C 0.47910(18) 0.07303(15) 0.48973(14) 0.0293(7) Uani 1 1 d . . .
H33A H 0.4493 0.0719 0.4535 0.035 Uiso 1 1 calc R . .
C34 C 0.25663(14) 0.19220(15) 0.84462(13) 0.0216(6) Uani 1 1 d . . .
H34A H 0.2404 0.1724 0.8767 0.026 Uiso 1 1 calc R . .
C35 C 0.32298(14) 0.19734(14) 0.84836(13) 0.0213(6) Uani 1 1 d . . .
H35A H 0.3509 0.1812 0.8821 0.026 Uiso 1 1 calc R . .
C36 C 0.34908(13) 0.22654(13) 0.80212(12) 0.0148(5) Uani 1 1 d . . .
C37 C 0.30400(14) 0.24908(14) 0.75469(12) 0.0187(6) Uani 1 1 d . . .
H37A H 0.3186 0.2696 0.7222 0.022 Uiso 1 1 calc R . .
C38 C 0.23820(14) 0.24172(15) 0.75488(13) 0.0208(6) Uani 1 1 d . . .
H38A H 0.2089 0.2577 0.7220 0.025 Uiso 1 1 calc R . .
C39 C 0.45767(13) 0.22629(13) 0.84912(12) 0.0143(5) Uani 1 1 d . . .
H39A H 0.4421 0.2192 0.8856 0.017 Uiso 1 1 calc R . .
C40 C 0.59341(15) 0.20938(14) 1.00889(13) 0.0210(6) Uani 1 1 d . . .
H40A H 0.5799 0.2021 1.0463 0.025 Uiso 1 1 calc R . .
C41 C 0.54539(14) 0.21454(14) 0.95966(12) 0.0192(6) Uani 1 1 d . . .
H41A H 0.5009 0.2117 0.9639 0.023 Uiso 1 1 calc R . .
C42 C 0.56322(13) 0.22399(13) 0.90368(12) 0.0154(6) Uani 1 1 d . . .
C43 C 0.62988(15) 0.22897(17) 0.90290(13) 0.0263(7) Uani 1 1 d . . .
H43A H 0.6451 0.2361 0.8662 0.032 Uiso 1 1 calc R . .
C44 C 0.67395(16) 0.22361(18) 0.95501(14) 0.0305(8) Uani 1 1 d . . .
H44A H 0.7188 0.2272 0.9526 0.037 Uiso 1 1 calc R . .
O1 O 0.22647(16) 0.30920(16) 0.62450(12) 0.0603(9) Uani 1 1 d . . .
H1C H 0.2068 0.3053 0.5824 0.072 Uiso 1 1 d R A .
C45 C 0.2479(6) 0.3691(5) 0.6286(5) 0.057(3) Uani 0.50 1 d P A 1
H45A H 0.2954 0.3642 0.6305 0.068 Uiso 0.50 1 calc PR A 1
H45B H 0.2421 0.3811 0.6695 0.068 Uiso 0.50 1 calc PR A 1
C46 C 0.2348(11) 0.4260(12) 0.5962(9) 0.158(13) Uani 0.50 1 d P A 1
H46A H 0.2642 0.4587 0.6145 0.190 Uiso 0.50 1 calc PR A 1
H46B H 0.1897 0.4386 0.5968 0.190 Uiso 0.50 1 calc PR A 1
H46C H 0.2413 0.4196 0.5548 0.190 Uiso 0.50 1 calc PR A 1
C45' C 0.2112(5) 0.3776(5) 0.6364(4) 0.046(3) Uani 0.50 1 d P A 2
H45C H 0.1698 0.3763 0.6526 0.055 Uiso 0.50 1 calc PR A 2
H45D H 0.2447 0.3903 0.6702 0.055 Uiso 0.50 1 calc PR A 2
C46' C 0.2063(8) 0.4177(6) 0.6060(6) 0.080(5) Uani 0.50 1 d P A 2
H46D H 0.2007 0.4560 0.6283 0.096 Uiso 0.50 1 calc PR A 2
H46E H 0.1684 0.4117 0.5750 0.096 Uiso 0.50 1 calc PR A 2
H46F H 0.2454 0.4213 0.5874 0.096 Uiso 0.50 1 calc PR A 2
O2 O 0.1948(5) 0.3887(7) 0.8994(6) 0.172(5) Uiso 0.50 1 d PD B 1
C47 C 0.2586(5) 0.4140(8) 0.8963(6) 0.180(11) Uani 0.50 1 d PD B 1
C48 C 0.3033(6) 0.3944(8) 0.8572(6) 0.138(6) Uani 0.50 1 d PD B 1
O2' O 0.1382(4) 0.4192(4) 0.9045(3) 0.105(3) Uani 0.50 1 d PD C 2
C47' C 0.1947(4) 0.4536(5) 0.9325(6) 0.106(4) Uiso 0.50 1 d PD C 2
C48' C 0.1973(9) 0.5177(6) 0.9535(10) 0.174(9) Uiso 0.50 1 d PD C 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'
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
N2 Cu1 N6 150.99(10) . .
N2 Cu1 N13 106.52(9) . .
N6 Cu1 N13 102.49(9) . .
N2 Cu1 Cu2 85.24(7) . .
N6 Cu1 Cu2 86.29(7) . .
N13 Cu1 Cu2 106.62(7) . .
N7 Cu2 N3 157.87(10) . .
N7 Cu2 N9 98.82(10) . .
N3 Cu2 N9 103.31(10) . .
N7 Cu2 Cu1 87.94(7) . .
N3 Cu2 Cu1 89.23(7) . .
N9 Cu2 Cu1 97.62(7) . .
N11 Cu3 N10 142.50(10) . 2_656
N11 Cu3 N5 110.03(10) . 3_545
N10 Cu3 N5 107.46(10) 2_656 3_545
N11 Cu3 Cu3 87.90(7) . 2_656
N10 Cu3 Cu3 85.48(7) 2_656 2_656
N5 Cu3 Cu3 101.16(7) 3_545 2_656
N14 Cu4 N15 155.07(10) . 2_656
N14 Cu4 N4 105.72(9) . 4_556
N15 Cu4 N4 99.21(9) 2_656 4_556
N14 Cu4 Cu4 87.13(7) . 2_656
N15 Cu4 Cu4 87.22(7) 2_656 2_656
N4 Cu4 Cu4 102.22(7) 4_556 2_656
C1 N1 C5 114.5(3) . .
C6 N2 C3 117.8(2) . .
C6 N2 Cu1 123.21(18) . .
C3 N2 Cu1 118.95(18) . .
C6 N3 C9 120.3(2) . .
C6 N3 Cu2 120.70(19) . .
C9 N3 Cu2 118.98(18) . .
C11 N4 C7 115.3(2) . .
C11 N4 Cu4 124.87(19) . 4_546
C7 N4 Cu4 119.45(19) . 4_546
C12 N5 C16 115.9(3) . .
C12 N5 Cu3 119.07(19) . 3_455
C16 N5 Cu3 124.22(19) . 3_455
C17 N6 C14 118.5(2) . .
C17 N6 Cu1 121.07(19) . .
C14 N6 Cu1 120.10(18) . .
C17 N7 C20 119.6(2) . .
C17 N7 Cu2 122.13(19) . .
C20 N7 Cu2 116.42(18) . .
C22 N8 C18 115.0(3) . .
C27 N9 C23 115.4(3) . .
C27 N9 Cu2 122.8(2) . .
C23 N9 Cu2 121.7(2) . .
C28 N10 C25 118.4(2) . .
C28 N10 Cu3 123.1(2) . 2_656
C25 N10 Cu3 118.43(19) . 2_656
C28 N11 C31 118.2(2) . .
C28 N11 Cu3 121.4(2) . .
C31 N11 Cu3 120.36(19) . .
C29 N12 C33 115.0(3) . .
C38 N13 C34 115.8(2) . .
C38 N13 Cu1 120.93(19) . .
C34 N13 Cu1 122.38(19) . .
C39 N14 C36 118.3(2) . .
C39 N14 Cu4 122.22(18) . .
C36 N14 Cu4 119.50(18) . .
C39 N15 C42 118.5(2) . .
C39 N15 Cu4 121.93(18) . 2_656
C42 N15 Cu4 119.23(18) . 2_656
C40 N16 C44 115.3(3) . .
N1 C1 C2 124.8(3) . .
N1 C1 H1A 117.6 . .
C2 C1 H1A 117.6 . .
C3 C2 C1 120.2(3) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C2 C3 C4 115.4(3) . .
C2 C3 N2 118.1(3) . .
C4 C3 N2 126.4(3) . .
C5 C4 C3 119.8(3) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 125.1(3) . .
N1 C5 H5A 117.4 . .
C4 C5 H5A 117.4 . .
N2 C6 N3 121.5(2) . .
N2 C6 H6A 119.2 . .
N3 C6 H6A 119.2 . .
N4 C7 C8 123.9(3) . .
N4 C7 H7A 118.0 . .
C8 C7 H7A 118.0 . .
C7 C8 C9 120.9(3) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
N3 C9 C10 126.6(2) . .
N3 C9 C8 117.7(2) . .
C10 C9 C8 115.7(3) . .
C11 C10 C9 119.0(3) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
N4 C11 C10 125.1(3) . .
N4 C11 H11A 117.5 . .
C10 C11 H11A 117.5 . .
N5 C12 C13 123.8(3) . .
N5 C12 H12A 118.1 . .
C13 C12 H12A 118.1 . .
C12 C13 C14 120.4(3) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C13 C14 N6 118.4(2) . .
C13 C14 C15 116.0(3) . .
N6 C14 C15 125.6(3) . .
C16 C15 C14 119.5(3) . .
C16 C15 H15A 120.3 . .
C14 C15 H15A 120.3 . .
N5 C16 C15 124.3(3) . .
N5 C16 H16A 117.9 . .
C15 C16 H16A 117.9 . .
N7 C17 N6 122.1(3) . .
N7 C17 H17A 119.0 . .
N6 C17 H17A 119.0 . .
N8 C18 C19 124.5(3) . .
N8 C18 H18A 117.8 . .
C19 C18 H18A 117.8 . .
C18 C19 C20 120.2(3) . .
C18 C19 H19A 119.9 . .
C20 C19 H19A 119.9 . .
C19 C20 C21 116.2(3) . .
C19 C20 N7 118.6(3) . .
C21 C20 N7 124.9(3) . .
C22 C21 C20 119.3(3) . .
C22 C21 H21A 120.4 . .
C20 C21 H21A 120.4 . .
N8 C22 C21 124.9(3) . .
N8 C22 H22A 117.5 . .
C21 C22 H22A 117.5 . .
N9 C23 C24 124.7(3) . .
N9 C23 H23A 117.7 . .
C24 C23 H23A 117.7 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24A 120.2 . .
C25 C24 H24A 120.2 . .
C24 C25 C26 116.1(3) . .
C24 C25 N10 125.2(3) . .
C26 C25 N10 118.7(3) . .
C27 C26 C25 120.2(3) . .
C27 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
N9 C27 C26 124.0(3) . .
N9 C27 H27A 118.0 . .
C26 C27 H27A 118.0 . .
N11 C28 N10 122.0(3) . .
N11 C28 H28A 119.0 . .
N10 C28 H28A 119.0 . .
N12 C29 C30 125.1(3) . .
N12 C29 H29A 117.5 . .
C30 C29 H29A 117.5 . .
C29 C30 C31 119.4(3) . .
C29 C30 H30A 120.3 . .
C31 C30 H30A 120.3 . .
C32 C31 C30 116.3(3) . .
C32 C31 N11 125.6(3) . .
C30 C31 N11 118.1(3) . .
C33 C32 C31 118.9(3) . .
C33 C32 H32A 120.5 . .
C31 C32 H32A 120.5 . .
N12 C33 C32 125.2(3) . .
N12 C33 H33A 117.4 . .
C32 C33 H33A 117.4 . .
N13 C34 C35 124.5(3) . .
N13 C34 H34A 117.8 . .
C35 C34 H34A 117.8 . .
C34 C35 C36 119.7(3) . .
C34 C35 H35A 120.2 . .
C36 C35 H35A 120.2 . .
C37 C36 C35 115.8(3) . .
C37 C36 N14 118.6(2) . .
C35 C36 N14 125.6(3) . .
C38 C37 C36 120.3(3) . .
C38 C37 H37A 119.8 . .
C36 C37 H37A 119.8 . .
N13 C38 C37 123.8(3) . .
N13 C38 H38A 118.1 . .
C37 C38 H38A 118.1 . .
N14 C39 N15 121.3(2) . .
N14 C39 H39A 119.3 . .
N15 C39 H39A 119.3 . .
N16 C40 C41 125.7(3) . .
N16 C40 H40A 117.1 . .
C41 C40 H40A 117.1 . .
C40 C41 C42 119.0(3) . .
C40 C41 H41A 120.5 . .
C42 C41 H41A 120.5 . .
C41 C42 C43 115.7(3) . .
C41 C42 N15 126.7(3) . .
C43 C42 N15 117.7(2) . .
C44 C43 C42 120.7(3) . .
C44 C43 H43A 119.7 . .
C42 C43 H43A 119.7 . .
N16 C44 C43 123.7(3) . .
N16 C44 H44A 118.2 . .
C43 C44 H44A 118.2 . .
C45 O1 C45' 32.9(6) . .
C45 O1 H1C 103.3 . .
C45' O1 H1C 100.8 . .
O1 C45 C46 137.4(11) . .
O1 C45 H45A 102.8 . .
C46 C45 H45A 102.8 . .
O1 C45 H45B 102.8 . .
C46 C45 H45B 102.8 . .
H45A C45 H45B 105.0 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C46' C45' O1 129.5(9) . .
C46' C45' H45C 104.9 . .
O1 C45' H45C 104.9 . .
C46' C45' H45D 104.9 . .
O1 C45' H45D 104.9 . .
H45C C45' H45D 105.8 . .
C45' C46' H46D 109.5 . .
C45' C46' H46E 109.5 . .
H46D C46' H46E 109.5 . .
C45' C46' H46F 109.5 . .
H46D C46' H46F 109.5 . .
H46E C46' H46F 109.5 . .
C48 C47 O2 127.46(15) . .
O2' C47' C48' 127.55(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.965(2) .
Cu1 N6 1.978(2) .
Cu1 N13 2.143(2) .
Cu1 Cu2 2.5027(5) .
Cu2 N7 1.928(2) .
Cu2 N3 1.929(2) .
Cu2 N9 2.157(3) .
Cu3 N11 1.944(2) .
Cu3 N10 1.961(2) 2_656
Cu3 N5 2.076(2) 3_545
Cu3 Cu3 2.5317(7) 2_656
Cu4 N14 1.949(2) .
Cu4 N15 1.950(2) 2_656
Cu4 N4 2.152(2) 4_556
Cu4 Cu4 2.5067(6) 2_656
N1 C1 1.321(4) .
N1 C5 1.331(4) .
N2 C6 1.326(4) .
N2 C3 1.407(3) .
N3 C6 1.326(4) .
N3 C9 1.392(4) .
N4 C11 1.340(4) .
N4 C7 1.343(4) .
N4 Cu4 2.152(2) 4_546
N5 C12 1.345(4) .
N5 C16 1.346(4) .
N5 Cu3 2.076(2) 3_455
N6 C17 1.324(4) .
N6 C14 1.398(4) .
N7 C17 1.317(4) .
N7 C20 1.400(4) .
N8 C22 1.342(5) .
N8 C18 1.345(4) .
N9 C27 1.341(4) .
N9 C23 1.342(4) .
N10 C28 1.320(4) .
N10 C25 1.398(4) .
N10 Cu3 1.961(2) 2_656
N11 C28 1.317(4) .
N11 C31 1.404(4) .
N12 C29 1.334(5) .
N12 C33 1.336(5) .
N13 C38 1.340(4) .
N13 C34 1.344(4) .
N14 C39 1.327(3) .
N14 C36 1.405(3) .
N15 C39 1.329(3) .
N15 C42 1.404(3) .
N15 Cu4 1.950(2) 2_656
N16 C40 1.330(4) .
N16 C44 1.336(4) .
C1 C2 1.387(5) .
C1 H1A 0.9500 .
C2 C3 1.381(4) .
C2 H2A 0.9500 .
C3 C4 1.387(4) .
C4 C5 1.380(5) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.368(4) .
C7 H7A 0.9500 .
C8 C9 1.402(4) .
C8 H8A 0.9500 .
C9 C10 1.400(4) .
C10 C11 1.386(4) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C13 1.374(4) .
C12 H12A 0.9500 .
C13 C14 1.397(4) .
C13 H13A 0.9500 .
C14 C15 1.408(4) .
C15 C16 1.378(4) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C19 1.373(4) .
C18 H18A 0.9500 .
C19 C20 1.395(4) .
C19 H19A 0.9500 .
C20 C21 1.396(4) .
C21 C22 1.384(4) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.375(4) .
C23 H23A 0.9500 .
C24 C25 1.393(4) .
C24 H24A 0.9500 .
C25 C26 1.394(4) .
C26 C27 1.375(4) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.373(4) .
C29 H29A 0.9500 .
C30 C31 1.403(4) .
C30 H30A 0.9500 .
C31 C32 1.398(4) .
C32 C33 1.380(4) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 C35 1.378(4) .
C34 H34A 0.9500 .
C35 C36 1.404(4) .
C35 H35A 0.9500 .
C36 C37 1.398(4) .
C37 C38 1.383(4) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C40 C41 1.382(4) .
C40 H40A 0.9500 .
C41 C42 1.395(4) .
C41 H41A 0.9500 .
C42 C43 1.398(4) .
C43 C44 1.383(4) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
O1 C45 1.355(10) .
O1 C45' 1.531(11) .
O1 H1C 0.9819 .
C45 C46 1.43(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C45' C46' 1.096(15) .
C45' H45C 0.9900 .
C45' H45D 0.9900 .
C46' H46D 0.9800 .
C46' H46E 0.9800 .
C46' H46F 0.9800 .
O2 C47 1.4499(11) .
C47 C48 1.4491(10) .
O2' C47' 1.4491(10) .
C47' C48' 1.4493(10) .
