#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:02:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179610 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/74/4507431.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_4507431
loop_
_publ_author_name
'He, Qi-Ting'
'Li, Xiang-Ping'
'Chen, Lian-Fen'
'Zhang, Li'
'Wang, Wei'
'Su, Cheng-Yong'
_publ_section_title
;
 Nanosized Coordination Cages Incorporating Multiple Cu(I) Reactive Sites:
 Host--Guest Modulated Catalytic Activity
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              1
_journal_paper_doi               10.1021/cs300640r
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C192 H144 Cu4 N28 O12'
_chemical_formula_weight         3289.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.5310(4)
_cell_length_b                   29.2825(10)
_cell_length_c                   21.2848(4)
_cell_measurement_reflns_used    6489
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.1607
_cell_measurement_theta_min      2.5642
_cell_volume                     16536.0(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25320
_diffrn_reflns_theta_full        63.25
_diffrn_reflns_theta_max         63.25
_diffrn_reflns_theta_min         5.26
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.6552
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     1607
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                8542
_reflns_number_total             11390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs300640r_si_002.cif
_cod_data_source_block           Cu4L4(NO3)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               4507431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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 0.39273(3) 0.47955(3) 1.59977(5) 0.0923(3) Uani 1 1 d U . .
Cu2 Cu 0.47547(4) 0.59901(5) 1.40006(6) 0.1347(4) Uani 1 1 d U . .
C1 C 0.42234(9) 0.59241(10) 1.59777(14) 0.0898(17) Uani 1 1 d GU . .
C2 C 0.44473(11) 0.62054(13) 1.55318(16) 0.098(2) Uani 1 1 d GU . .
H2A H 0.4249 0.6338 1.5208 0.118 Uiso 1 1 calc R . .
C3 C 0.49617(12) 0.62930(14) 1.5559(2) 0.0897(17) Uani 1 1 d GU A .
C4 C 0.52522(9) 0.60993(14) 1.6033(2) 0.0872(17) Uani 1 1 d GU . .
H4A H 0.5604 0.6159 1.6052 0.105 Uiso 1 1 calc R . .
C5 C 0.50284(10) 0.58180(14) 1.64790(18) 0.0765(15) Uani 1 1 d GU . .
C6 C 0.45139(11) 0.57304(12) 1.64513(15) 0.0804(17) Uani 1 1 d GU . .
H6A H 0.4361 0.5538 1.6756 0.096 Uiso 1 1 calc R . .
C7 C 0.36747(19) 0.5801(2) 1.5930(3) 0.0949(17) Uani 1 1 d U . .
C8 C 0.28591(11) 0.58477(14) 1.57880(16) 0.121(2) Uani 1 1 d GU . .
C9 C 0.23558(12) 0.59542(16) 1.5681(2) 0.143(3) Uani 1 1 d GU . .
H9A H 0.2253 0.6264 1.5652 0.171 Uiso 1 1 calc R . .
C10 C 0.20023(11) 0.56070(18) 1.5618(3) 0.148(3) Uani 1 1 d GU . .
H10A H 0.1658 0.5680 1.5545 0.177 Uiso 1 1 calc R . .
C11 C 0.21520(14) 0.51532(17) 1.5661(3) 0.128(3) Uani 1 1 d GU . .
H11A H 0.1910 0.4916 1.5617 0.154 Uiso 1 1 calc R . .
C12 C 0.26553(16) 0.50466(14) 1.5767(2) 0.108(2) Uani 1 1 d GU . .
H12A H 0.2758 0.4736 1.5797 0.130 Uiso 1 1 calc R . .
C13 C 0.30089(12) 0.53939(15) 1.58310(19) 0.0982(19) Uani 1 1 d GU . .
C14 C 0.3336(3) 0.6606(3) 1.6016(5) 0.142(3) Uani 1 1 d U . .
H14A H 0.3689 0.6704 1.5949 0.171 Uiso 1 1 calc R . .
H14B H 0.3126 0.6775 1.5710 0.171 Uiso 1 1 calc R . .
C15 C 0.3186(2) 0.6754(2) 1.6649(4) 0.176(3) Uani 1 1 d GU . .
C16 C 0.2901(3) 0.7141(3) 1.6780(4) 0.254(4) Uani 1 1 d GU . .
H16A H 0.2807 0.7342 1.6451 0.305 Uiso 1 1 calc R . .
C17 C 0.2753(4) 0.7233(3) 1.7394(5) 0.285(5) Uani 1 1 d GU . .
H17A H 0.2559 0.7497 1.7484 0.342 Uiso 1 1 calc R . .
C18 C 0.2890(4) 0.6938(4) 1.7876(4) 0.256(5) Uani 1 1 d GU . .
H18A H 0.2789 0.7001 1.8296 0.307 Uiso 1 1 calc R . .
C19 C 0.3175(3) 0.6551(3) 1.7745(4) 0.237(4) Uani 1 1 d GU . .
H19A H 0.3269 0.6350 1.8075 0.284 Uiso 1 1 calc R . .
C20 C 0.3323(3) 0.6459(3) 1.7132(4) 0.210(4) Uani 1 1 d GU . .
H20A H 0.3517 0.6195 1.7042 0.252 Uiso 1 1 calc R . .
C21 C 0.5192(2) 0.6565(2) 1.5091(4) 0.109(2) Uani 1 1 d U . .
C22 C 0.54346(16) 0.68219(15) 1.4167(3) 0.147(3) Uani 1 1 d GU . .
C23 C 0.5537(2) 0.6898(2) 1.3536(3) 0.183(3) Uani 1 1 d GU A .
H23A H 0.5396 0.6703 1.3225 0.219 Uiso 1 1 calc R . .
C24 C 0.5847(3) 0.7259(3) 1.3358(3) 0.208(4) Uani 1 1 d GU A .
H24A H 0.5917 0.7311 1.2927 0.250 Uiso 1 1 calc R . .
C25 C 0.6054(2) 0.7543(2) 1.3813(4) 0.199(4) Uani 1 1 d GU A .
H25A H 0.6265 0.7790 1.3692 0.238 Uiso 1 1 calc R . .
C26 C 0.5951(2) 0.74673(19) 1.4445(4) 0.185(4) Uani 1 1 d GU A .
H26A H 0.6092 0.7662 1.4756 0.222 Uiso 1 1 calc R . .
C27 C 0.5641(2) 0.71066(19) 1.4622(3) 0.148(3) Uani 1 1 d GU A .
C28 C 0.5563(3) 0.7176(3) 1.5772(5) 0.140(3) Uani 1 1 d U . .
H28A H 0.5883 0.7349 1.5753 0.167 Uiso 1 1 calc R A .
H28B H 0.5596 0.6947 1.6111 0.167 Uiso 1 1 calc R . .
C29 C 0.5153(2) 0.7496(2) 1.5942(3) 0.165(3) Uani 1 1 d GU . .
C30 C 0.4690(3) 0.7483(3) 1.5635(4) 0.224(4) Uani 1 1 d GU . .
H30A H 0.4632 0.7265 1.5313 0.269 Uiso 1 1 calc R A .
C31 C 0.4314(2) 0.7791(3) 1.5799(5) 0.239(4) Uani 1 1 d GU A .
H31A H 0.3998 0.7782 1.5590 0.287 Uiso 1 1 calc R . .
C32 C 0.4399(3) 0.8110(3) 1.6270(6) 0.248(4) Uani 1 1 d GU . .
H32A H 0.4141 0.8320 1.6383 0.298 Uiso 1 1 calc R A .
C33 C 0.4861(4) 0.8123(3) 1.6577(5) 0.256(4) Uani 1 1 d GU A .
H33A H 0.4920 0.8341 1.6899 0.307 Uiso 1 1 calc R . .
C34 C 0.5238(3) 0.7816(3) 1.6413(4) 0.211(4) Uani 1 1 d GU . .
H34A H 0.5554 0.7824 1.6622 0.253 Uiso 1 1 calc R A .
C35 C 0.5347(2) 0.5596(2) 1.6952(3) 0.0802(16) Uani 1 1 d U . .
C36 C 0.56073(11) 0.53368(12) 1.78842(16) 0.0977(19) Uani 1 1 d GU . .
C37 C 0.56840(15) 0.51968(15) 1.85008(15) 0.117(2) Uani 1 1 d GU . .
H37A H 0.5471 0.5308 1.8826 0.140 Uiso 1 1 calc R . .
C38 C 0.60719(17) 0.48945(17) 1.86417(19) 0.138(3) Uani 1 1 d GU . .
H38A H 0.6124 0.4799 1.9063 0.166 Uiso 1 1 calc R . .
C39 C 0.63830(14) 0.47323(15) 1.8166(3) 0.113(2) Uani 1 1 d GU . .
H39A H 0.6648 0.4526 1.8262 0.136 Uiso 1 1 calc R . .
C40 C 0.63063(13) 0.48724(15) 1.7549(2) 0.0930(19) Uani 1 1 d GU . .
H40A H 0.6519 0.4762 1.7224 0.112 Uiso 1 1 calc R . .
C41 C 0.59184(13) 0.51746(14) 1.74085(16) 0.0903(18) Uani 1 1 d GU . .
C42 C 0.4919(3) 0.5922(2) 1.7935(4) 0.114(2) Uani 1 1 d U . .
H42A H 0.4842 0.5793 1.8354 0.137 Uiso 1 1 calc R . .
H42B H 0.4598 0.5971 1.7708 0.137 Uiso 1 1 calc R . .
C43 C 0.52051(19) 0.63727(17) 1.8002(3) 0.145(3) Uani 1 1 d GU . .
C44 C 0.5567(2) 0.6532(2) 1.7585(3) 0.156(3) Uani 1 1 d GU . .
H44A H 0.5677 0.6344 1.7247 0.188 Uiso 1 1 calc R . .
C45 C 0.5769(2) 0.6967(2) 1.7660(4) 0.174(3) Uani 1 1 d GU . .
H45A H 0.6016 0.7076 1.7375 0.209 Uiso 1 1 calc R . .
C46 C 0.5609(3) 0.72420(18) 1.8153(4) 0.190(4) Uani 1 1 d GU . .
H46A H 0.5746 0.7539 1.8205 0.228 Uiso 1 1 calc R . .
C47 C 0.5246(3) 0.7082(2) 1.8571(4) 0.224(4) Uani 1 1 d GU . .
H47A H 0.5137 0.7270 1.8908 0.268 Uiso 1 1 calc R . .
C48 C 0.5045(2) 0.6648(2) 1.8496(3) 0.220(4) Uani 1 1 d GU . .
H48A H 0.4797 0.6539 1.8781 0.263 Uiso 1 1 calc R . .
C49 C 0.57922(9) 0.53802(14) 1.35069(12) 0.104(2) Uani 1 1 d GU . .
C50 C 0.59321(12) 0.49234(13) 1.35404(16) 0.111(2) Uani 1 1 d GU . .
H50A H 0.5816 0.4714 1.3232 0.134 Uiso 1 1 calc R . .
C51 C 0.62418(14) 0.47734(15) 1.4025(2) 0.0997(19) Uani 1 1 d GU . .
C52 C 0.64116(12) 0.50803(19) 1.44762(16) 0.099(2) Uani 1 1 d GU . .
H52A H 0.6623 0.4978 1.4807 0.118 Uiso 1 1 calc R . .
C53 C 0.62717(13) 0.55371(17) 1.44426(14) 0.0938(19) Uani 1 1 d GU . .
C54 C 0.59620(12) 0.56870(14) 1.39580(15) 0.102(2) Uani 1 1 d GU . .
H54A H 0.5866 0.5999 1.3935 0.123 Uiso 1 1 calc R . .
C55 C 0.5433(2) 0.5547(3) 1.3053(3) 0.116(2) Uani 1 1 d U . .
C56 C 0.50647(15) 0.56394(17) 1.2113(2) 0.149(3) Uani 1 1 d GU . .
C57 C 0.4904(2) 0.5677(2) 1.1494(2) 0.175(3) Uani 1 1 d GU A .
H57A H 0.5094 0.5538 1.1167 0.210 Uiso 1 1 calc R . .
C58 C 0.4467(2) 0.5917(3) 1.1353(3) 0.193(4) Uani 1 1 d GU A .
H58A H 0.4357 0.5942 1.0930 0.232 Uiso 1 1 calc R . .
C59 C 0.41894(19) 0.6120(2) 1.1832(4) 0.178(3) Uani 1 1 d GU A .
H59A H 0.3890 0.6284 1.1736 0.213 Uiso 1 1 calc R . .
C60 C 0.43498(19) 0.6082(2) 1.2451(3) 0.157(3) Uani 1 1 d GU A .
H60A H 0.4160 0.6221 1.2779 0.188 Uiso 1 1 calc R . .
C61 C 0.47874(18) 0.5842(2) 1.2592(2) 0.138(2) Uani 1 1 d GU A .
C62 C 0.5931(3) 0.5288(3) 1.2046(4) 0.154(3) Uani 1 1 d U . .
H62A H 0.5824 0.5122 1.1663 0.185 Uiso 1 1 calc R A .
H62B H 0.6133 0.5078 1.2311 0.185 Uiso 1 1 calc R . .
C63 C 0.62456(17) 0.5712(2) 1.1868(3) 0.159(3) Uani 1 1 d GU . .
C64 C 0.6432(2) 0.6014(2) 1.2315(3) 0.204(4) Uani 1 1 d GU . .
H64A H 0.6358 0.5968 1.2747 0.245 Uiso 1 1 calc R A .
C65 C 0.6725(2) 0.6383(2) 1.2129(4) 0.236(4) Uani 1 1 d GU A .
H65A H 0.6852 0.6590 1.2434 0.284 Uiso 1 1 calc R . .
C66 C 0.6832(2) 0.6450(2) 1.1496(5) 0.206(4) Uani 1 1 d GU . .
H66A H 0.7033 0.6703 1.1370 0.247 Uiso 1 1 calc R A .
C67 C 0.6646(3) 0.6148(3) 1.1050(4) 0.178(3) Uani 1 1 d GU A .
H67A H 0.6720 0.6194 1.0617 0.213 Uiso 1 1 calc R . .
C68 C 0.6353(2) 0.5779(2) 1.1235(3) 0.169(3) Uani 1 1 d GU . .
H68A H 0.6226 0.5572 1.0930 0.202 Uiso 1 1 calc R A .
C69 C 0.6346(2) 0.4309(3) 1.4090(3) 0.107(2) Uani 1 1 d U . .
C70 C 0.62666(18) 0.35556(18) 1.4168(2) 0.140(3) Uani 1 1 d GU . .
C71 C 0.6120(2) 0.31014(19) 1.4219(3) 0.168(3) Uani 1 1 d GU . .
H71A H 0.5774 0.3022 1.4185 0.202 Uiso 1 1 calc R . .
C72 C 0.6479(3) 0.27638(18) 1.4319(3) 0.182(4) Uani 1 1 d GU . .
H72A H 0.6379 0.2453 1.4353 0.219 Uiso 1 1 calc R . .
C73 C 0.6986(3) 0.2880(2) 1.4368(4) 0.174(4) Uani 1 1 d GU . .
H73A H 0.7231 0.2650 1.4436 0.209 Uiso 1 1 calc R . .
C74 C 0.71325(19) 0.3335(3) 1.4317(3) 0.162(3) Uani 1 1 d GU . .
H74A H 0.7479 0.3414 1.4351 0.195 Uiso 1 1 calc R . .
C75 C 0.67730(19) 0.3672(2) 1.4217(3) 0.135(3) Uani 1 1 d GU . .
C76 C 0.7313(2) 0.4392(3) 1.4101(4) 0.128(3) Uani 1 1 d U . .
H76A H 0.7345 0.4614 1.4450 0.154 Uiso 1 1 calc R . .
H76B H 0.7603 0.4180 1.4125 0.154 Uiso 1 1 calc R . .
C77 C 0.73317(12) 0.46463(18) 1.3480(2) 0.119(2) Uani 1 1 d GU . .
C78 C 0.72260(15) 0.44257(18) 1.2917(2) 0.142(3) Uani 1 1 d GU . .
H78A H 0.7149 0.4109 1.2916 0.170 Uiso 1 1 calc R . .
C79 C 0.72334(16) 0.4669(2) 1.23563(19) 0.127(3) Uani 1 1 d GU . .
H79A H 0.7161 0.4518 1.1971 0.153 Uiso 1 1 calc R . .
C80 C 0.73466(19) 0.5132(2) 1.2358(2) 0.143(3) Uani 1 1 d GU . .
H80A H 0.7352 0.5298 1.1975 0.171 Uiso 1 1 calc R . .
C81 C 0.7452(2) 0.53526(18) 1.2921(3) 0.157(3) Uani 1 1 d GU . .
H81A H 0.7530 0.5669 1.2923 0.188 Uiso 1 1 calc R . .
C82 C 0.74449(15) 0.51098(18) 1.3482(2) 0.148(3) Uani 1 1 d GU . .
H82A H 0.7517 0.5261 1.3867 0.178 Uiso 1 1 calc R . .
C83 C 0.64348(19) 0.5830(3) 1.4938(3) 0.0998(19) Uani 1 1 d U . .
C84 C 0.65969(12) 0.61136(14) 1.5865(2) 0.113(2) Uani 1 1 d GU . .
C85 C 0.66451(17) 0.62009(18) 1.6504(2) 0.127(2) Uani 1 1 d GU . .
H85A H 0.6559 0.5972 1.6801 0.152 Uiso 1 1 calc R . .
C86 C 0.6819(2) 0.6623(2) 1.6708(3) 0.155(3) Uani 1 1 d GU . .
H86A H 0.6852 0.6683 1.7144 0.186 Uiso 1 1 calc R . .
C87 C 0.6945(2) 0.69586(16) 1.6273(4) 0.161(3) Uani 1 1 d GU . .
H87A H 0.7064 0.7247 1.6412 0.193 Uiso 1 1 calc R . .
C88 C 0.68966(19) 0.68712(15) 1.5633(3) 0.140(3) Uani 1 1 d GU . .
H88A H 0.6983 0.7100 1.5336 0.168 Uiso 1 1 calc R . .
C89 C 0.67227(17) 0.64487(17) 1.5429(2) 0.117(2) Uani 1 1 d GU . .
C90 C 0.6800(2) 0.6472(3) 1.4238(4) 0.123(2) Uani 1 1 d U . .
H90A H 0.6620 0.6320 1.3888 0.148 Uiso 1 1 calc R . .
H90B H 0.6715 0.6801 1.4226 0.148 Uiso 1 1 calc R . .
C91 C 0.73608(12) 0.64150(15) 1.41472(19) 0.114(2) Uani 1 1 d GU . .
C92 C 0.75854(16) 0.67105(17) 1.3720(2) 0.128(3) Uani 1 1 d GU . .
H92A H 0.7389 0.6938 1.3516 0.154 Uiso 1 1 calc R . .
C93 C 0.80972(17) 0.6673(2) 1.3590(3) 0.144(3) Uani 1 1 d GU . .
H93A H 0.8251 0.6875 1.3297 0.173 Uiso 1 1 calc R . .
C94 C 0.83843(13) 0.6340(2) 1.3887(3) 0.156(3) Uani 1 1 d GU . .
H94A H 0.8734 0.6314 1.3798 0.187 Uiso 1 1 calc R . .
C95 C 0.81597(15) 0.6044(2) 1.4315(3) 0.149(3) Uani 1 1 d GU . .
H95A H 0.8356 0.5817 1.4518 0.179 Uiso 1 1 calc R . .
C96 C 0.76480(15) 0.60820(17) 1.4445(2) 0.131(3) Uani 1 1 d GU . .
H96A H 0.7494 0.5880 1.4737 0.157 Uiso 1 1 calc R . .
N1 N 0.33052(19) 0.6111(2) 1.5851(3) 0.123(2) Uani 1 1 d U . .
N2 N 0.35254(15) 0.53656(19) 1.5935(2) 0.0903(15) Uani 1 1 d U . .
N3 N 0.5495(2) 0.6935(2) 1.5175(4) 0.120(2) Uani 1 1 d U A .
N4 N 0.5137(2) 0.6479(2) 1.4471(3) 0.126(2) Uani 1 1 d U . .
N5 N 0.52381(18) 0.56149(18) 1.7588(2) 0.0902(15) Uani 1 1 d U . .
N6 N 0.57498(16) 0.53413(17) 1.6824(2) 0.0789(14) Uani 1 1 d U . .
N7 N 0.5472(2) 0.5460(3) 1.2408(3) 0.136(2) Uani 1 1 d U . .
N8 N 0.50168(19) 0.5752(3) 1.3166(3) 0.120(2) Uani 1 1 d U A .
N9 N 0.6821(2) 0.4118(2) 1.4185(3) 0.122(2) Uani 1 1 d U . .
N10 N 0.6011(2) 0.3971(2) 1.4069(3) 0.1186(19) Uani 1 1 d U . .
N11 N 0.66254(18) 0.6272(2) 1.4850(3) 0.1121(18) Uani 1 1 d U . .
N12 N 0.63987(16) 0.5734(2) 1.5545(2) 0.0950(16) Uani 1 1 d U . .
N13 N 0.5010(4) 0.5028(4) 1.5037(5) 0.197(4) Uani 0.50 1 d PDU A -1
O1 O 0.5372(3) 0.5001(4) 1.5404(5) 0.159(3) Uani 0.50 1 d PDU . -1
O2 O 0.4866(5) 0.5308(4) 1.4634(6) 0.182(4) Uani 0.50 1 d PDU A -1
O3 O 0.4706(5) 0.4702(5) 1.5042(10) 0.231(5) Uani 0.50 1 d PDU A -1
N14 N 0.5511(3) 0.5110(3) 2.0091(10) 0.219(4) Uani 0.50 1 d PDU . .
O4 O 0.5140(4) 0.4882(4) 1.9949(8) 0.233(6) Uani 0.50 1 d PDU . .
O5 O 0.5887(3) 0.4916(4) 2.0226(6) 0.161(4) Uani 0.50 1 d PDU . .
O6 O 0.5469(5) 0.5522(4) 2.0146(10) 0.260(6) Uani 0.50 1 d PDU . .
N15 N 0.6609(3) 0.8101(4) 2.5737(3) 0.196(4) Uani 0.50 1 d PDU B 1
O7 O 0.6212(3) 0.8278(5) 2.5524(5) 0.231(5) Uani 0.50 1 d PDU B 1
O8 O 0.6619(5) 0.7982(5) 2.6306(4) 0.228(5) Uani 0.50 1 d PDU B 1
O9 O 0.6957(3) 0.7999(3) 2.5355(4) 0.174(4) Uani 0.50 1 d PDU B 1
N16 N 0.6481(4) 0.8627(3) 2.4555(5) 0.230(4) Uani 0.50 1 d PDU C 2
O10 O 0.6684(4) 0.8313(4) 2.4599(7) 0.233(5) Uani 0.50 1 d PDU C 2
O11 O 0.6159(5) 0.8687(5) 2.4857(7) 0.271(6) Uani 0.50 1 d PDU C 2
O12 O 0.6515(5) 0.8831(4) 2.4168(6) 0.195(5) Uani 0.50 1 d PDU 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Cu1 N6 117.3(2) . 2_665
N2 Cu1 N12 112.5(2) . 2_665
N6 Cu1 N12 116.7(2) 2_665 2_665
N2 Cu1 O1 100.2(3) . 2_665
N6 Cu1 O1 100.8(3) 2_665 2_665
N12 Cu1 O1 106.3(3) 2_665 2_665
N4 Cu2 N8 120.3(3) . .
N4 Cu2 N10 115.1(3) . 2_665
N8 Cu2 N10 115.0(2) . 2_665
N4 Cu2 O2 104.3(4) . .
N8 Cu2 O2 99.3(4) . .
N10 Cu2 O2 97.3(4) 2_665 .
C2 C1 C6 120.0 . .
C2 C1 C7 120.6(3) . .
C6 C1 C7 119.2(3) . .
C1 C2 C3 120.0 . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 C21 119.9(4) . .
C4 C3 C21 120.1(4) . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C35 119.0(3) . .
C6 C5 C35 120.9(3) . .
C5 C6 C1 120.0 . .
C5 C6 H6A 120.0 . .
C1 C6 H6A 120.0 . .
N2 C7 N1 115.4(5) . .
N2 C7 C1 121.0(5) . .
N1 C7 C1 123.6(6) . .
C9 C8 C13 120.0 . .
C9 C8 N1 134.0(3) . .
C13 C8 N1 106.0(3) . .
C10 C9 C8 120.0 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 N2 129.6(3) . .
C8 C13 N2 110.4(3) . .
C15 C14 N1 119.1(7) . .
C15 C14 H14A 107.5 . .
N1 C14 H14A 107.5 . .
C15 C14 H14B 107.5 . .
N1 C14 H14B 107.5 . .
H14A C14 H14B 107.0 . .
C16 C15 C20 120.0 . .
C16 C15 C14 124.9(5) . .
C20 C15 C14 115.0(5) . .
C17 C16 C15 120.0 . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20A 120.0 . .
C15 C20 H20A 120.0 . .
N4 C21 N3 109.9(7) . .
N4 C21 C3 122.5(6) . .
N3 C21 C3 127.6(7) . .
C23 C22 C27 120.0 . .
C23 C22 N4 131.2(4) . .
C27 C22 N4 108.8(4) . .
C22 C23 C24 120.0 . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
N3 C27 C26 134.0(5) . .
N3 C27 C22 105.9(5) . .
C26 C27 C22 120.0 . .
N3 C28 C29 115.2(7) . .
N3 C28 H28A 108.5 . .
C29 C28 H28A 108.5 . .
N3 C28 H28B 108.5 . .
C29 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C30 C29 C34 120.0 . .
C30 C29 C28 121.2(5) . .
C34 C29 C28 118.8(5) . .
C29 C30 C31 120.0 . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 H34A 120.0 . .
C29 C34 H34A 120.0 . .
N6 C35 N5 113.0(5) . .
N6 C35 C5 124.7(5) . .
N5 C35 C5 122.3(5) . .
C37 C36 C41 120.0 . .
C37 C36 N5 133.5(3) . .
C41 C36 N5 106.4(3) . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39A 120.0 . .
C40 C39 H39A 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 N6 130.2(3) . .
C36 C41 N6 109.7(3) . .
N5 C42 C43 107.3(5) . .
N5 C42 H42A 110.3 . .
C43 C42 H42A 110.3 . .
N5 C42 H42B 110.3 . .
C43 C42 H42B 110.3 . .
H42A C42 H42B 108.5 . .
C44 C43 C48 120.0 . .
C44 C43 C42 124.9(4) . .
C48 C43 C42 114.8(4) . .
C45 C44 C43 120.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47A 120.0 . .
C48 C47 H47A 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48A 120.0 . .
C43 C48 H48A 120.0 . .
C50 C49 C54 120.0 . .
C50 C49 C55 122.4(4) . .
C54 C49 C55 117.3(4) . .
C49 C50 C51 120.0 . .
C49 C50 H50A 120.0 . .
C51 C50 H50A 120.0 . .
C52 C51 C50 120.0 . .
C52 C51 C69 119.8(4) . .
C50 C51 C69 119.9(4) . .
C51 C52 C53 120.0 . .
C51 C52 H52A 120.0 . .
C53 C52 H52A 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 C83 122.5(4) . .
C52 C53 C83 117.4(4) . .
C53 C54 C49 120.0 . .
C53 C54 H54A 120.0 . .
C49 C54 H54A 120.0 . .
N8 C55 N7 109.6(6) . .
N8 C55 C49 127.0(6) . .
N7 C55 C49 123.1(6) . .
N7 C56 C57 135.5(4) . .
N7 C56 C61 104.4(4) . .
C57 C56 C61 120.0 . .
C56 C57 C58 120.0 . .
C56 C57 H57A 120.0 . .
C58 C57 H57A 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58A 120.0 . .
C57 C58 H58A 120.0 . .
C58 C59 C60 120.0 . .
C58 C59 H59A 120.0 . .
C60 C59 H59A 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60A 120.0 . .
C59 C60 H60A 120.0 . .
N8 C61 C60 130.6(4) . .
N8 C61 C56 109.3(4) . .
C60 C61 C56 120.0 . .
N7 C62 C63 106.8(7) . .
N7 C62 H62A 110.4 . .
C63 C62 H62A 110.4 . .
N7 C62 H62B 110.4 . .
C63 C62 H62B 110.4 . .
H62A C62 H62B 108.6 . .
C64 C63 C68 120.0 . .
C64 C63 C62 122.4(5) . .
C68 C63 C62 117.5(5) . .
C63 C64 C65 120.0 . .
C63 C64 H64A 120.0 . .
C65 C64 H64A 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65A 120.0 . .
C64 C65 H65A 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 H66A 120.0 . .
C65 C66 H66A 120.0 . .
C66 C67 C68 120.0 . .
C66 C67 H67A 120.0 . .
C68 C67 H67A 120.0 . .
C67 C68 C63 120.0 . .
C67 C68 H68A 120.0 . .
C63 C68 H68A 120.0 . .
N10 C69 C51 126.2(6) . .
N10 C69 N9 107.9(7) . .
C51 C69 N9 125.8(6) . .
C71 C70 C75 120.0 . .
C71 C70 N10 134.7(4) . .
C75 C70 N10 105.3(4) . .
C70 C71 C72 120.0 . .
C70 C71 H71A 120.0 . .
C72 C71 H71A 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72A 120.0 . .
C71 C72 H72A 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73A 120.0 . .
C74 C73 H73A 120.0 . .
C75 C74 C73 120.0 . .
C75 C74 H74A 120.0 . .
C73 C74 H74A 120.0 . .
N9 C75 C74 130.5(4) . .
N9 C75 C70 109.5(4) . .
C74 C75 C70 120.0 . .
C77 C76 N9 112.5(5) . .
C77 C76 H76A 109.1 . .
N9 C76 H76A 109.1 . .
C77 C76 H76B 109.1 . .
N9 C76 H76B 109.1 . .
H76A C76 H76B 107.8 . .
C78 C77 C82 120.0 . .
C78 C77 C76 121.1(4) . .
C82 C77 C76 118.9(4) . .
C79 C78 C77 120.0 . .
C79 C78 H78A 120.0 . .
C77 C78 H78A 120.0 . .
C78 C79 C80 120.0 . .
C78 C79 H79A 120.0 . .
C80 C79 H79A 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 H80A 120.0 . .
C81 C80 H80A 120.0 . .
C82 C81 C80 120.0 . .
C82 C81 H81A 120.0 . .
C80 C81 H81A 120.0 . .
C81 C82 C77 120.0 . .
C81 C82 H82A 120.0 . .
C77 C82 H82A 120.0 . .
N12 C83 N11 110.6(6) . .
N12 C83 C53 124.8(6) . .
N11 C83 C53 124.5(6) . .
C85 C84 C89 120.0 . .
C85 C84 N12 130.8(3) . .
C89 C84 N12 109.0(3) . .
C84 C85 C86 120.0 . .
C84 C85 H85A 120.0 . .
C86 C85 H85A 120.0 . .
C85 C86 C87 120.0 . .
C85 C86 H86A 120.0 . .
C87 C86 H86A 120.0 . .
C88 C87 C86 120.0 . .
C88 C87 H87A 120.0 . .
C86 C87 H87A 120.0 . .
C87 C88 C89 120.0 . .
C87 C88 H88A 120.0 . .
C89 C88 H88A 120.0 . .
N11 C89 C88 133.1(4) . .
N11 C89 C84 106.8(4) . .
C88 C89 C84 120.0 . .
C91 C90 N11 111.9(5) . .
C91 C90 H90A 109.2 . .
N11 C90 H90A 109.2 . .
C91 C90 H90B 109.2 . .
N11 C90 H90B 109.2 . .
H90A C90 H90B 107.9 . .
C92 C91 C96 120.0 . .
C92 C91 C90 116.0(4) . .
C96 C91 C90 124.0(4) . .
C91 C92 C93 120.0 . .
C91 C92 H92A 120.0 . .
C93 C92 H92A 120.0 . .
C92 C93 C94 120.0 . .
C92 C93 H93A 120.0 . .
C94 C93 H93A 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94A 120.0 . .
C93 C94 H94A 120.0 . .
C94 C95 C96 120.0 . .
C94 C95 H95A 120.0 . .
C96 C95 H95A 120.0 . .
C95 C96 C91 120.0 . .
C95 C96 H96A 120.0 . .
C91 C96 H96A 120.0 . .
C7 N1 C8 104.6(5) . .
C7 N1 C14 125.8(6) . .
C8 N1 C14 126.6(5) . .
C7 N2 C13 103.5(4) . .
C7 N2 Cu1 130.1(3) . .
C13 N2 Cu1 126.2(4) . .
C27 N3 C21 110.7(7) . .
C27 N3 C28 123.2(6) . .
C21 N3 C28 124.8(7) . .
C21 N4 C22 104.6(6) . .
C21 N4 Cu2 132.0(5) . .
C22 N4 Cu2 123.3(5) . .
C35 N5 C36 105.5(4) . .
C35 N5 C42 130.5(6) . .
C36 N5 C42 122.3(5) . .
C35 N6 C41 105.5(4) . .
C35 N6 Cu1 129.6(4) . 2_665
C41 N6 Cu1 124.9(3) . 2_665
C56 N7 C55 108.8(6) . .
C56 N7 C62 122.1(6) . .
C55 N7 C62 127.9(6) . .
C55 N8 C61 107.5(5) . .
C55 N8 Cu2 128.4(5) . .
C61 N8 Cu2 123.6(4) . .
C75 N9 C69 108.6(6) . .
C75 N9 C76 127.1(6) . .
C69 N9 C76 122.7(7) . .
C69 N10 C70 108.5(5) . .
C69 N10 Cu2 128.6(5) . 2_665
C70 N10 Cu2 122.6(4) . 2_665
C89 N11 C83 107.4(5) . .
C89 N11 C90 125.4(6) . .
C83 N11 C90 125.9(6) . .
C83 N12 C84 106.0(5) . .
C83 N12 Cu1 131.2(5) . 2_665
C84 N12 Cu1 122.5(4) . 2_665
O1 N13 O2 135.4(12) . .
O1 N13 O3 116.5(13) . .
O2 N13 O3 108.1(13) . .
N13 O1 Cu1 160.9(10) . 2_665
N13 O2 Cu2 163.8(10) . .
O5 N14 O6 122.1(11) . .
O5 N14 O4 118.3(9) . .
O6 N14 O4 119.2(10) . .
O5 N14 O4 151.3(10) . 2_665
O6 N14 O4 85.0(9) . 2_665
O4 N14 O4 34.3(9) . 2_665
O4 O4 N14 102.6(15) 2_665 .
O4 O4 N14 43.1(10) 2_665 2_665
N14 O4 N14 137.9(14) . 2_665
O7 N15 O8 118.5(8) . .
O7 N15 O9 118.5(8) . .
O8 N15 O9 122.5(9) . .
O12 N16 O10 121.9(13) . .
O12 N16 O11 117.1(12) . .
O10 N16 O11 118.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.985(5) .
Cu1 N6 1.996(5) 2_665
Cu1 N12 2.020(5) 2_665
Cu1 O1 2.325(8) 2_665
Cu2 N4 2.022(7) .
Cu2 N8 2.031(6) .
Cu2 N10 2.041(6) 2_665
Cu2 O2 2.428(12) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.503(6) .
C2 C3 1.3900 .
C2 H2A 0.9500 .
C3 C4 1.3900 .
C3 C21 1.415(8) .
C4 C5 1.3900 .
C4 H4A 0.9500 .
C5 C6 1.3900 .
C5 C35 1.466(6) .
C6 H6A 0.9500 .
C7 N2 1.336(8) .
C7 N1 1.346(8) .
C8 C9 1.3900 .
C8 C13 1.3900 .
C8 N1 1.419(7) .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C10 H10A 0.9500 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 N2 1.390(5) .
C14 C15 1.472(12) .
C14 N1 1.492(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C16 H16A 0.9500 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 H18A 0.9500 .
C19 C20 1.3900 .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 N4 1.350(10) .
C21 N3 1.361(9) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C22 N4 1.430(7) .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 H25A 0.9500 .
C26 C27 1.3900 .
C26 H26A 0.9500 .
C27 N3 1.337(9) .
C28 N3 1.465(11) .
C28 C29 1.480(10) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C30 H30A 0.9500 .
C31 C32 1.3900 .
C31 H31A 0.9500 .
C32 C33 1.3900 .
C32 H32A 0.9500 .
C33 C34 1.3900 .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 N6 1.333(7) .
C35 N5 1.384(7) .
C36 C37 1.3900 .
C36 C41 1.3900 .
C36 N5 1.421(6) .
C37 C38 1.3900 .
C37 H37A 0.9500 .
C38 C39 1.3900 .
C38 H38A 0.9500 .
C39 C40 1.3900 .
C39 H39A 0.9500 .
C40 C41 1.3900 .
C40 H40A 0.9500 .
C41 N6 1.410(6) .
C42 N5 1.438(8) .
C42 C43 1.529(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 H45A 0.9500 .
C46 C47 1.3900 .
C46 H46A 0.9500 .
C47 C48 1.3900 .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C49 C55 1.443(7) .
C50 C51 1.3900 .
C50 H50A 0.9500 .
C51 C52 1.3900 .
C51 C69 1.394(8) .
C52 C53 1.3900 .
C52 H52A 0.9500 .
C53 C54 1.3900 .
C53 C83 1.427(8) .
C54 H54A 0.9500 .
C55 N8 1.279(9) .
C55 N7 1.400(9) .
C56 N7 1.356(7) .
C56 C57 1.3900 .
C56 C61 1.3900 .
C57 C58 1.3900 .
C57 H57A 0.9500 .
C58 C59 1.3900 .
C58 H58A 0.9500 .
C59 C60 1.3900 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 H60A 0.9500 .
C61 N8 1.390(7) .
C62 N7 1.527(10) .
C62 C63 1.542(11) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.3900 .
C63 C68 1.3900 .
C64 C65 1.3900 .
C64 H64A 0.9500 .
C65 C66 1.3900 .
C65 H65A 0.9500 .
C66 C67 1.3900 .
C66 H66A 0.9500 .
C67 C68 1.3900 .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
C69 N10 1.332(9) .
C69 N9 1.393(8) .
C70 C71 1.3900 .
C70 C75 1.3900 .
C70 N10 1.407(8) .
C71 C72 1.3900 .
C71 H71A 0.9500 .
C72 C73 1.3900 .
C72 H72A 0.9500 .
C73 C74 1.3900 .
C73 H73A 0.9500 .
C74 C75 1.3900 .
C74 H74A 0.9500 .
C75 N9 1.314(9) .
C76 C77 1.518(9) .
C76 N9 1.543(9) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.3900 .
C77 C82 1.3900 .
C78 C79 1.3900 .
C78 H78A 0.9500 .
C79 C80 1.3900 .
C79 H79A 0.9500 .
C80 C81 1.3900 .
C80 H80A 0.9500 .
C81 C82 1.3900 .
C81 H81A 0.9500 .
C82 H82A 0.9500 .
C83 N12 1.326(8) .
C83 N11 1.402(9) .
C84 C85 1.3900 .
C84 C89 1.3900 .
C84 N12 1.405(7) .
C85 C86 1.3900 .
C85 H85A 0.9500 .
C86 C87 1.3900 .
C86 H86A 0.9500 .
C87 C88 1.3900 .
C87 H87A 0.9500 .
C88 C89 1.3900 .
C88 H88A 0.9500 .
C89 N11 1.361(8) .
C90 C91 1.509(7) .
C90 N11 1.502(9) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C92 H92A 0.9500 .
C93 C94 1.3900 .
C93 H93A 0.9500 .
C94 C95 1.3900 .
C94 H94A 0.9500 .
C95 C96 1.3900 .
C95 H95A 0.9500 .
C96 H96A 0.9500 .
N6 Cu1 1.996(5) 2_665
N10 Cu2 2.041(6) 2_665
N12 Cu1 2.020(5) 2_665
N13 O1 1.241(10) .
N13 O2 1.247(12) .
N13 O3 1.248(13) .
O1 Cu1 2.325(8) 2_665
N14 O5 1.183(11) .
N14 O6 1.215(12) .
N14 O4 1.228(12) .
N14 O4 1.754(15) 2_665
O4 O4 1.01(2) 2_665
O4 N14 1.754(15) 2_665
N15 O7 1.260(9) .
N15 O8 1.260(8) .
N15 O9 1.265(8) .
N16 O12 1.020(13) .
N16 O10 1.071(12) .
N16 O11 1.083(13) .
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
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.0 . .
C7 C1 C2 C3 -176.0(3) . .
C1 C2 C3 C4 0.0 . .
C1 C2 C3 C21 177.5(5) . .
C2 C3 C4 C5 0.0 . .
C21 C3 C4 C5 -177.5(5) . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C35 176.5(4) . .
C4 C5 C6 C1 0.0 . .
C35 C5 C6 C1 -176.4(4) . .
C2 C1 C6 C5 0.0 . .
C7 C1 C6 C5 176.0(3) . .
C2 C1 C7 N2 126.2(5) . .
C6 C1 C7 N2 -49.9(7) . .
C2 C1 C7 N1 -50.6(7) . .
C6 C1 C7 N1 133.3(6) . .
C13 C8 C9 C10 0.0 . .
N1 C8 C9 C10 177.4(5) . .
C8 C9 C10 C11 0.0 . .
C9 C10 C11 C12 0.0 . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C8 0.0 . .
C11 C12 C13 N2 -179.6(4) . .
C9 C8 C13 C12 0.0 . .
N1 C8 C13 C12 -178.1(4) . .
C9 C8 C13 N2 179.7(4) . .
N1 C8 C13 N2 1.6(4) . .
N1 C14 C15 C16 -137.7(6) . .
N1 C14 C15 C20 38.4(8) . .
C20 C15 C16 C17 0.0 . .
C14 C15 C16 C17 175.9(6) . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C18 C19 C20 C15 0.0 . .
C16 C15 C20 C19 0.0 . .
C14 C15 C20 C19 -176.3(5) . .
C2 C3 C21 N4 -52.1(8) . .
C4 C3 C21 N4 125.5(6) . .
C2 C3 C21 N3 128.5(6) . .
C4 C3 C21 N3 -54.0(8) . .
C27 C22 C23 C24 0.0 . .
N4 C22 C23 C24 -179.4(5) . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C27 0.0 . .
C25 C26 C27 N3 176.2(7) . .
C25 C26 C27 C22 0.0 . .
C23 C22 C27 N3 -177.1(5) . .
N4 C22 C27 N3 2.4(5) . .
C23 C22 C27 C26 0.0 . .
N4 C22 C27 C26 179.5(4) . .
N3 C28 C29 C30 14.6(9) . .
N3 C28 C29 C34 -164.7(6) . .
C34 C29 C30 C31 0.0 . .
C28 C29 C30 C31 -179.4(6) . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C29 0.0 . .
C30 C29 C34 C33 0.0 . .
C28 C29 C34 C33 179.4(6) . .
C4 C5 C35 N6 -53.5(7) . .
C6 C5 C35 N6 123.0(5) . .
C4 C5 C35 N5 129.8(5) . .
C6 C5 C35 N5 -53.7(6) . .
C41 C36 C37 C38 0.0 . .
N5 C36 C37 C38 176.0(4) . .
C36 C37 C38 C39 0.0 . .
C37 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C36 0.0 . .
C39 C40 C41 N6 -175.7(4) . .
C37 C36 C41 C40 0.0 . .
N5 C36 C41 C40 -177.0(3) . .
C37 C36 C41 N6 176.5(3) . .
N5 C36 C41 N6 -0.5(4) . .
N5 C42 C43 C44 27.5(7) . .
N5 C42 C43 C48 -158.3(4) . .
C48 C43 C44 C45 0.0 . .
C42 C43 C44 C45 173.9(5) . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C43 0.0 . .
C44 C43 C48 C47 0.0 . .
C42 C43 C48 C47 -174.5(5) . .
C54 C49 C50 C51 0.0 . .
C55 C49 C50 C51 -173.7(3) . .
C49 C50 C51 C52 0.0 . .
C49 C50 C51 C69 174.4(4) . .
C50 C51 C52 C53 0.0 . .
C69 C51 C52 C53 -174.4(4) . .
C51 C52 C53 C54 0.0 . .
C51 C52 C53 C83 176.6(4) . .
C52 C53 C54 C49 0.0 . .
C83 C53 C54 C49 -176.4(4) . .
C50 C49 C54 C53 0.0 . .
C55 C49 C54 C53 174.0(3) . .
C50 C49 C55 N8 121.3(8) . .
C54 C49 C55 N8 -52.6(9) . .
C50 C49 C55 N7 -51.9(8) . .
C54 C49 C55 N7 134.3(7) . .
N7 C56 C57 C58 -175.6(6) . .
C61 C56 C57 C58 0.0 . .
C56 C57 C58 C59 0.0 . .
C57 C58 C59 C60 0.0 . .
C58 C59 C60 C61 0.0 . .
C59 C60 C61 N8 -178.8(6) . .
C59 C60 C61 C56 0.0 . .
N7 C56 C61 N8 -4.2(5) . .
C57 C56 C61 N8 179.0(5) . .
N7 C56 C61 C60 176.8(5) . .
C57 C56 C61 C60 0.0 . .
N7 C62 C63 C64 58.0(7) . .
N7 C62 C63 C68 -123.8(5) . .
C68 C63 C64 C65 0.0 . .
C62 C63 C64 C65 178.1(5) . .
C63 C64 C65 C66 0.0 . .
C64 C65 C66 C67 0.0 . .
C65 C66 C67 C68 0.0 . .
C66 C67 C68 C63 0.0 . .
C64 C63 C68 C67 0.0 . .
C62 C63 C68 C67 -178.2(5) . .
C52 C51 C69 N10 127.5(6) . .
C50 C51 C69 N10 -46.9(8) . .
C52 C51 C69 N9 -52.8(8) . .
C50 C51 C69 N9 132.8(5) . .
C75 C70 C71 C72 0.0 . .
N10 C70 C71 C72 179.9(5) . .
C70 C71 C72 C73 0.0 . .
C71 C72 C73 C74 0.0 . .
C72 C73 C74 C75 0.0 . .
C73 C74 C75 N9 176.4(6) . .
C73 C74 C75 C70 0.0 . .
C71 C70 C75 N9 -177.1(5) . .
N10 C70 C75 N9 3.0(5) . .
C71 C70 C75 C74 0.0 . .
N10 C70 C75 C74 -179.9(4) . .
N9 C76 C77 C78 -49.9(6) . .
N9 C76 C77 C82 128.6(5) . .
C82 C77 C78 C79 0.0 . .
C76 C77 C78 C79 178.4(4) . .
C77 C78 C79 C80 0.0 . .
C78 C79 C80 C81 0.0 . .
C79 C80 C81 C82 0.0 . .
C80 C81 C82 C77 0.0 . .
C78 C77 C82 C81 0.0 . .
C76 C77 C82 C81 -178.5(4) . .
C54 C53 C83 N12 129.6(5) . .
C52 C53 C83 N12 -47.0(6) . .
C54 C53 C83 N11 -46.1(6) . .
C52 C53 C83 N11 137.4(5) . .
C89 C84 C85 C86 0.0 . .
N12 C84 C85 C86 -174.7(4) . .
C84 C85 C86 C87 0.0 . .
C85 C86 C87 C88 0.0 . .
C86 C87 C88 C89 0.0 . .
C87 C88 C89 N11 177.9(5) . .
C87 C88 C89 C84 0.0 . .
C85 C84 C89 N11 -178.4(4) . .
N12 C84 C89 N11 -2.6(4) . .
C85 C84 C89 C88 0.0 . .
N12 C84 C89 C88 175.8(3) . .
N11 C90 C91 C92 -159.1(5) . .
N11 C90 C91 C96 23.2(8) . .
C96 C91 C92 C93 0.0 . .
C90 C91 C92 C93 -177.8(4) . .
C91 C92 C93 C94 0.0 . .
C92 C93 C94 C95 0.0 . .
C93 C94 C95 C96 0.0 . .
C94 C95 C96 C91 0.0 . .
C92 C91 C96 C95 0.0 . .
C90 C91 C96 C95 177.6(5) . .
N2 C7 N1 C8 -0.8(8) . .
C1 C7 N1 C8 176.1(5) . .
N2 C7 N1 C14 160.5(7) . .
C1 C7 N1 C14 -22.5(11) . .
C9 C8 N1 C7 -178.2(4) . .
C13 C8 N1 C7 -0.5(5) . .
C9 C8 N1 C14 20.7(10) . .
C13 C8 N1 C14 -161.6(7) . .
C15 C14 N1 C7 -89.8(9) . .
C15 C14 N1 C8 67.5(10) . .
N1 C7 N2 C13 1.8(7) . .
C1 C7 N2 C13 -175.3(5) . .
N1 C7 N2 Cu1 177.0(5) . .
C1 C7 N2 Cu1 0.0(9) . .
C12 C13 N2 C7 177.6(4) . .
C8 C13 N2 C7 -2.0(5) . .
C12 C13 N2 Cu1 2.1(6) . .
C8 C13 N2 Cu1 -177.5(3) . .
N6 Cu1 N2 C7 70.7(6) 2_665 .
N12 Cu1 N2 C7 -149.7(5) 2_665 .
O1 Cu1 N2 C7 -37.2(6) 2_665 .
N6 Cu1 N2 C13 -115.0(4) 2_665 .
N12 Cu1 N2 C13 24.6(5) 2_665 .
O1 Cu1 N2 C13 137.1(5) 2_665 .
C26 C27 N3 C21 -178.5(4) . .
C22 C27 N3 C21 -2.0(6) . .
C26 C27 N3 C28 13.8(9) . .
C22 C27 N3 C28 -169.6(6) . .
N4 C21 N3 C27 0.8(8) . .
C3 C21 N3 C27 -179.7(6) . .
N4 C21 N3 C28 168.2(7) . .
C3 C21 N3 C28 -12.3(11) . .
C29 C28 N3 C27 86.8(9) . .
C29 C28 N3 C21 -79.1(9) . .
N3 C21 N4 C22 0.7(7) . .
C3 C21 N4 C22 -178.8(5) . .
N3 C21 N4 Cu2 179.3(5) . .
C3 C21 N4 Cu2 -0.2(10) . .
C23 C22 N4 C21 177.6(5) . .
C27 C22 N4 C21 -1.9(6) . .
C23 C22 N4 Cu2 -1.3(7) . .
C27 C22 N4 Cu2 179.3(4) . .
N8 Cu2 N4 C21 -147.9(6) . .
N10 Cu2 N4 C21 67.5(7) 2_665 .
O2 Cu2 N4 C21 -37.9(8) . .
N8 Cu2 N4 C22 30.6(6) . .
N10 Cu2 N4 C22 -114.1(5) 2_665 .
O2 Cu2 N4 C22 140.6(6) . .
N6 C35 N5 C36 -1.0(6) . .
C5 C35 N5 C36 176.0(4) . .
N6 C35 N5 C42 164.2(6) . .
C5 C35 N5 C42 -18.7(9) . .
C37 C36 N5 C35 -175.5(3) . .
C41 C36 N5 C35 0.9(4) . .
C37 C36 N5 C42 17.7(7) . .
C41 C36 N5 C42 -165.9(5) . .
C43 C42 N5 C35 -76.5(8) . .
C43 C42 N5 C36 86.6(7) . .
N5 C35 N6 C41 0.7(6) . .
C5 C35 N6 C41 -176.3(5) . .
N5 C35 N6 Cu1 -179.4(4) . 2_665
C5 C35 N6 Cu1 3.7(8) . 2_665
C40 C41 N6 C35 175.9(3) . .
C36 C41 N6 C35 -0.1(5) . .
C40 C41 N6 Cu1 -4.0(5) . 2_665
C36 C41 N6 Cu1 180.0(2) . 2_665
C57 C56 N7 C55 177.3(5) . .
C61 C56 N7 C55 1.2(7) . .
C57 C56 N7 C62 8.7(11) . .
C61 C56 N7 C62 -167.4(7) . .
N8 C55 N7 C56 2.4(10) . .
C49 C55 N7 C56 176.6(6) . .
N8 C55 N7 C62 170.2(8) . .
C49 C55 N7 C62 -15.6(13) . .
C63 C62 N7 C56 79.5(9) . .
C63 C62 N7 C55 -86.8(10) . .
N7 C55 N8 C61 -5.0(9) . .
C49 C55 N8 C61 -178.9(7) . .
N7 C55 N8 Cu2 -177.4(6) . .
C49 C55 N8 Cu2 8.7(13) . .
C60 C61 N8 C55 -175.3(5) . .
C56 C61 N8 C55 5.8(7) . .
C60 C61 N8 Cu2 -2.4(8) . .
C56 C61 N8 Cu2 178.7(4) . .
N4 Cu2 N8 C55 61.7(8) . .
N10 Cu2 N8 C55 -153.6(7) 2_665 .
O2 Cu2 N8 C55 -51.0(8) . .
N4 Cu2 N8 C61 -109.6(5) . .
N10 Cu2 N8 C61 35.1(7) 2_665 .
O2 Cu2 N8 C61 137.7(6) . .
C74 C75 N9 C69 -178.8(4) . .
C70 C75 N9 C69 -2.1(6) . .
C74 C75 N9 C76 15.0(9) . .
C70 C75 N9 C76 -168.3(6) . .
N10 C69 N9 C75 0.3(8) . .
C51 C69 N9 C75 -179.4(6) . .
N10 C69 N9 C76 167.3(6) . .
C51 C69 N9 C76 -12.4(10) . .
C77 C76 N9 C75 114.5(7) . .
C77 C76 N9 C69 -49.9(9) . .
C51 C69 N10 C70 -178.8(6) . .
N9 C69 N10 C70 1.6(7) . .
C51 C69 N10 Cu2 -4.7(10) . 2_665
N9 C69 N10 Cu2 175.6(5) . 2_665
C71 C70 N10 C69 177.3(4) . .
C75 C70 N10 C69 -2.8(6) . .
C71 C70 N10 Cu2 2.8(7) . 2_665
C75 C70 N10 Cu2 -177.2(4) . 2_665
C88 C89 N11 C83 -177.5(3) . .
C84 C89 N11 C83 0.6(5) . .
C88 C89 N11 C90 15.2(8) . .
C84 C89 N11 C90 -166.7(5) . .
N12 C83 N11 C89 1.7(6) . .
C53 C83 N11 C89 177.9(5) . .
N12 C83 N11 C90 169.0(5) . .
C53 C83 N11 C90 -14.8(9) . .
C91 C90 N11 C89 71.1(8) . .
C91 C90 N11 C83 -94.0(7) . .
N11 C83 N12 C84 -3.2(6) . .
C53 C83 N12 C84 -179.4(5) . .
N11 C83 N12 Cu1 170.6(4) . 2_665
C53 C83 N12 Cu1 -5.6(9) . 2_665
C85 C84 N12 C83 178.8(4) . .
C89 C84 N12 C83 3.6(5) . .
C85 C84 N12 Cu1 4.3(6) . 2_665
C89 C84 N12 Cu1 -170.9(3) . 2_665
O2 N13 O1 Cu1 15(4) . 2_665
O3 N13 O1 Cu1 -167(2) . 2_665
O1 N13 O2 Cu2 -16(5) . .
O3 N13 O2 Cu2 166(4) . .
N4 Cu2 O2 N13 -10(4) . .
N8 Cu2 O2 N13 115(4) . .
N10 Cu2 O2 N13 -128(4) 2_665 .
O5 N14 O4 O4 168.2(16) . 2_665
O6 N14 O4 O4 -5(2) . 2_665
O5 N14 O4 N14 138.5(14) . 2_665
O6 N14 O4 N14 -34(4) . 2_665
O4 N14 O4 N14 -30(2) 2_665 2_665
