#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508331.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_4508331
loop_
_publ_author_name
'Zha, Quanzheng'
'Ding, Caixia'
'Rui, Xing'
'Xie, Yongshu'
_publ_section_title
;
 A Novel Porphyrin-Based Ligand Containing Four 4,4′-Dipyridylamine
 Moieties: Syntheses, Structures, and Luminescent Properties of Mn(II),
 Cu(II), Zn(II), and Cd(II) Coordination Polymers
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4583
_journal_paper_doi               10.1021/cg4011289
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C99 H88 Cu4 N16 O20'
_chemical_formula_weight         2076.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.682(2)
_cell_angle_beta                 93.042(2)
_cell_angle_gamma                98.493(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2141(10)
_cell_length_b                   21.907(3)
_cell_length_c                   31.377(4)
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.35
_cell_volume                     4819.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            27692
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         0.66
_diffrn_standards_decay_%        4.81
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1263
_refine_ls_number_reflns         15807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0800
_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)+(0.1454P)²+5.1592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2446
_reflns_number_gt                10626
_reflns_number_total             15807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4011289_si_004.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4508331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.54304(9) 0.50903(3) 0.75416(2) 0.01848(19) Uani 1 1 d .
Cu2 Cu -1.03961(12) 0.08258(4) 0.63199(3) 0.0422(3) Uani 1 1 d .
Cu3 Cu 2.0000 0.5000 1.0000 0.0503(4) Uani 1 2 d S
Cu4 Cu -1.0000 0.5000 0.5000 0.0473(4) Uani 1 2 d S
Cu5 Cu 0.16421(15) -0.06234(4) 0.88353(4) 0.0601(3) Uani 1 1 d .
N1 N 0.7165(6) 0.59046(19) 0.75256(14) 0.0174(9) Uani 1 1 d .
N2 N 0.7337(6) 0.48600(19) 0.79487(14) 0.0207(10) Uani 1 1 d .
N3 N 0.3685(6) 0.4280(2) 0.75555(14) 0.0218(10) Uani 1 1 d .
N4 N 0.3613(6) 0.53044(19) 0.71131(13) 0.0174(9) Uani 1 1 d .
N5 N 0.3854(7) 0.8393(2) 0.62097(18) 0.0365(13) Uani 1 1 d .
N6 N 0.7808(8) 1.0029(2) 0.63038(18) 0.0393(13) Uani 1 1 d .
N7 N -0.1241(9) 0.8124(4) 0.5457(2) 0.0585(18) Uani 1 1 d .
N8 N 1.6832(6) 0.6835(2) 0.89716(15) 0.0257(11) Uani 1 1 d .
N9 N 1.9048(8) 0.5589(2) 0.96566(17) 0.0361(13) Uani 1 1 d .
N10 N 1.9959(8) 0.8564(2) 0.88633(19) 0.0419(14) Uani 1 1 d .
N11 N 0.7150(8) 0.1845(3) 0.8917(2) 0.0463(15) Uani 1 1 d .
N12 N 0.3424(8) 0.0178(2) 0.88336(19) 0.0429(14) Uani 1 1 d .
N13 N 1.2356(10) 0.2269(3) 0.9679(3) 0.067(2) Uani 1 1 d .
N14 N -0.6018(6) 0.3390(2) 0.60964(15) 0.0237(10) Uani 1 1 d .
N15 N -0.8868(8) 0.1645(2) 0.62699(18) 0.0362(13) Uani 1 1 d .
N16 N -0.8610(7) 0.4499(2) 0.53458(17) 0.0341(12) Uani 1 1 d .
O1 O -1.0380(10) 0.1044(3) 0.6949(2) 0.0755(18) Uani 1 1 d .
O2 O -1.2065(13) 0.1842(4) 0.6961(3) 0.119(3) Uani 1 1 d .
O3 O -0.9666(7) 0.0465(2) 0.57432(16) 0.0465(12) Uani 1 1 d .
O4 O -0.6749(8) 0.0550(3) 0.6030(2) 0.0676(16) Uani 1 1 d .
O5 O 1.9681(7) 0.5570(2) 1.05429(15) 0.0474(12) Uani 1 1 d .
O6 O 1.6625(12) 0.5367(4) 1.0576(3) 0.105(2) Uani 1 1 d .
O7 O -0.0215(9) -0.0332(3) 0.8475(2) 0.0725(18) Uani 1 1 d .
O8 O -0.0515(15) -0.1081(5) 0.7877(3) 0.134(3) Uani 1 1 d .
O9 O 0.3556(8) -0.0843(3) 0.9255(2) 0.0654(16) Uani 1 1 d .
O10 O 0.2119(13) -0.0587(4) 0.9853(3) 0.124(3) Uani 1 1 d .
O11 O 0.3720(11) -0.1126(3) 0.8314(2) 0.094(2) Uani 1 1 d .
O12 O 0.1863(14) -0.1751(4) 0.7795(3) 0.130(3) Uani 1 1 d .
H12 H 0.1112 -0.1546 0.7915 0.195 Uiso 1 1 calc R
O13 O -1.3073(8) 0.1328(3) 0.6131(3) 0.084(2) Uani 1 1 d .
H13B H -1.3993 0.1042 0.6029 0.100 Uiso 1 1 d R
H13C H -1.3392 0.1532 0.6363 0.100 Uiso 1 1 d R
O14 O -1.1586(7) 0.5159(2) 0.54763(14) 0.0404(11) Uani 1 1 d .
O15 O -1.0088(11) 0.6132(3) 0.5701(2) 0.095(2) Uani 1 1 d .
O16 O 0.5524(9) 0.8164(3) 0.5065(2) 0.0758(18) Uani 1 1 d .
H16 H 0.6555 0.8106 0.5159 0.114 Uiso 1 1 calc R
O17 O 0.4790(11) 0.7140(4) 0.4975(3) 0.103(3) Uani 1 1 d .
O18 O 0.9643(13) 0.9930(4) 0.9428(3) 0.118(3) Uani 1 1 d .
H18C H 1.0452 0.9754 0.9548 0.142 Uiso 1 1 d R
H18D H 0.9093 1.0130 0.9627 0.142 Uiso 1 1 d R
O19 O 0.6327(10) 0.4287(4) 0.9952(2) 0.093(2) Uani 1 1 d .
H19C H 0.6525 0.4600 1.0158 0.112 Uiso 1 1 d R
H19D H 0.5463 0.4345 0.9775 0.112 Uiso 1 1 d R
O20 O 0.6106(11) 0.2884(4) 0.9995(2) 0.117(3) Uani 1 1 d .
H20C H 0.5003 0.2699 0.9902 0.141 Uiso 1 1 d R
H20D H 0.6166 0.3272 0.9984 0.141 Uiso 1 1 d R
C1 C 0.6771(8) 0.6390(2) 0.73328(18) 0.0222(12) Uani 1 1 d .
C2 C 0.8130(8) 0.6928(2) 0.74721(18) 0.0229(12) Uani 1 1 d .
H2 H 0.8156 0.7315 0.7387 0.027 Uiso 1 1 calc R
C3 C 0.9381(8) 0.6776(3) 0.77514(18) 0.0252(12) Uani 1 1 d .
H3 H 1.0433 0.7041 0.7896 0.030 Uiso 1 1 calc R
C4 C 0.8817(7) 0.6137(2) 0.77886(16) 0.0181(11) Uani 1 1 d .
C5 C 0.9794(7) 0.5796(2) 0.80322(17) 0.0199(11) Uani 1 1 d .
C6 C 0.9104(8) 0.5185(2) 0.80852(17) 0.0213(12) Uani 1 1 d .
C7 C 1.0168(8) 0.4791(3) 0.82926(18) 0.0263(13) Uani 1 1 d .
H7 H 1.1425 0.4888 0.8399 0.032 Uiso 1 1 calc R
C8 C 0.9003(8) 0.4258(3) 0.8303(2) 0.0302(14) Uani 1 1 d .
H8 H 0.9296 0.3921 0.8423 0.036 Uiso 1 1 calc R
C9 C 0.7213(8) 0.4303(3) 0.80952(18) 0.0251(13) Uani 1 1 d .
C10 C 0.5635(9) 0.3833(2) 0.80503(18) 0.0276(13) Uani 1 1 d .
C11 C 0.3966(8) 0.3846(3) 0.78133(19) 0.0273(13) Uani 1 1 d .
C12 C 0.2298(8) 0.3386(3) 0.77721(19) 0.0300(14) Uani 1 1 d .
H12A H 0.2127 0.3041 0.7910 0.036 Uiso 1 1 calc R
C13 C 0.1035(8) 0.3542(3) 0.75003(19) 0.0308(14) Uani 1 1 d .
H13 H -0.0180 0.3330 0.7419 0.037 Uiso 1 1 calc R
C14 C 0.1903(8) 0.4103(2) 0.73538(18) 0.0241(12) Uani 1 1 d .
C15 C 0.1107(7) 0.4373(2) 0.70361(17) 0.0208(12) Uani 1 1 d .
C16 C 0.2012(8) 0.4912(2) 0.69028(17) 0.0217(12) Uani 1 1 d .
C17 C 0.1383(8) 0.5172(3) 0.65412(18) 0.0269(13) Uani 1 1 d .
H17 H 0.0374 0.4994 0.6340 0.032 Uiso 1 1 calc R
C18 C 0.2522(8) 0.5726(3) 0.65449(18) 0.0263(13) Uani 1 1 d .
H18 H 0.2430 0.5998 0.6350 0.032 Uiso 1 1 calc R
C19 C 0.3887(8) 0.5810(2) 0.69050(17) 0.0216(12) Uani 1 1 d .
C20 C 0.5238(7) 0.6354(2) 0.70288(17) 0.0202(11) Uani 1 1 d .
C21 C 0.4951(8) 0.6905(3) 0.68315(18) 0.0251(13) Uani 1 1 d .
C22 C 0.3315(8) 0.7147(3) 0.68755(19) 0.0302(14) Uani 1 1 d .
H22 H 0.2405 0.6961 0.7033 0.036 Uiso 1 1 calc R
C23 C 0.2959(9) 0.7654(3) 0.6696(2) 0.0328(14) Uani 1 1 d .
H23 H 0.1865 0.7824 0.6745 0.039 Uiso 1 1 calc R
C24 C 0.4279(9) 0.7904(3) 0.6440(2) 0.0327(14) Uani 1 1 d .
C25 C 0.5962(9) 0.7688(3) 0.6405(2) 0.0353(15) Uani 1 1 d .
H25 H 0.6875 0.7876 0.6249 0.042 Uiso 1 1 calc R
C26 C 0.6306(8) 0.7195(3) 0.6597(2) 0.0305(14) Uani 1 1 d .
H26 H 0.7453 0.7052 0.6572 0.037 Uiso 1 1 calc R
C27 C 0.7642(11) 0.9707(3) 0.6633(3) 0.0502(19) Uani 1 1 d .
H27 H 0.8424 0.9854 0.6886 0.060 Uiso 1 1 calc R
C28 C 0.6344(10) 0.9163(3) 0.6609(2) 0.0486(19) Uani 1 1 d .
H28 H 0.6285 0.8953 0.6844 0.058 Uiso 1 1 calc R
C29 C 0.5172(9) 0.8937(3) 0.6250(2) 0.0363(15) Uani 1 1 d .
C30 C 0.5413(9) 0.9253(3) 0.5896(2) 0.0367(15) Uani 1 1 d .
H30 H 0.4715 0.9103 0.5632 0.044 Uiso 1 1 calc R
C31 C 0.6720(10) 0.9795(3) 0.5955(2) 0.0380(16) Uani 1 1 d .
H31 H 0.6829 1.0011 0.5724 0.046 Uiso 1 1 calc R
C32 C -0.0329(10) 0.8682(4) 0.5621(3) 0.0511(19) Uani 1 1 d .
H32 H -0.0843 0.9027 0.5562 0.061 Uiso 1 1 calc R
C33 C 0.1286(9) 0.8791(3) 0.5868(2) 0.0407(16) Uani 1 1 d .
H33 H 0.1834 0.9202 0.5981 0.049 Uiso 1 1 calc R
C34 C 0.2158(9) 0.8301(3) 0.5960(2) 0.0369(15) Uani 1 1 d .
C35 C 0.1216(9) 0.7698(3) 0.5788(2) 0.0390(16) Uani 1 1 d .
H35 H 0.1714 0.7347 0.5841 0.047 Uiso 1 1 calc R
C36 C -0.0444(10) 0.7631(4) 0.5541(2) 0.0486(18) Uani 1 1 d .
H36 H -0.1054 0.7228 0.5426 0.058 Uiso 1 1 calc R
C37 C 1.1619(7) 0.6098(2) 0.82742(18) 0.0217(12) Uani 1 1 d .
C38 C 1.3111(7) 0.6368(3) 0.80766(18) 0.0226(12) Uani 1 1 d .
H38 H 1.2963 0.6376 0.7781 0.027 Uiso 1 1 calc R
C39 C 1.4798(8) 0.6625(2) 0.82997(18) 0.0228(12) Uani 1 1 d .
H39 H 1.5783 0.6801 0.8157 0.027 Uiso 1 1 calc R
C40 C 1.5029(7) 0.6620(2) 0.87402(18) 0.0201(12) Uani 1 1 d .
C41 C 1.3534(7) 0.6362(3) 0.89490(18) 0.0228(12) Uani 1 1 d .
H41 H 1.3665 0.6368 0.9246 0.027 Uiso 1 1 calc R
C42 C 1.1852(7) 0.6098(2) 0.87132(17) 0.0208(12) Uani 1 1 d .
H42 H 1.0862 0.5919 0.8853 0.025 Uiso 1 1 calc R
C43 C 1.7892(8) 0.5376(3) 0.93057(19) 0.0282(13) Uani 1 1 d .
H43 H 1.7603 0.4945 0.9211 0.034 Uiso 1 1 calc R
C44 C 1.7092(7) 0.5768(2) 0.90724(19) 0.0230(12) Uani 1 1 d .
H44 H 1.6234 0.5604 0.8834 0.028 Uiso 1 1 calc R
C45 C 1.7607(7) 0.6418(2) 0.92043(19) 0.0233(12) Uani 1 1 d .
C46 C 1.8895(8) 0.6633(3) 0.95579(18) 0.0268(13) Uani 1 1 d .
H46 H 1.9299 0.7061 0.9649 0.032 Uiso 1 1 calc R
C47 C 1.9575(9) 0.6206(3) 0.9774(2) 0.0326(14) Uani 1 1 d .
H47 H 2.0439 0.6355 1.0013 0.039 Uiso 1 1 calc R
C48 C 1.8116(10) 0.8496(3) 0.8874(2) 0.0430(17) Uani 1 1 d .
H48 H 1.7526 0.8841 0.8854 0.052 Uiso 1 1 calc R
C49 C 1.6999(9) 0.7933(3) 0.8915(2) 0.0377(16) Uani 1 1 d .
H49 H 1.5705 0.7906 0.8927 0.045 Uiso 1 1 calc R
C50 C 1.7885(8) 0.7417(3) 0.89366(18) 0.0258(13) Uani 1 1 d .
C51 C 1.9787(9) 0.7494(3) 0.8915(2) 0.0319(14) Uani 1 1 d .
H51 H 2.0413 0.7153 0.8920 0.038 Uiso 1 1 calc R
C52 C 2.0798(10) 0.8068(3) 0.8884(2) 0.0438(17) Uani 1 1 d .
H52 H 2.2097 0.8110 0.8878 0.053 Uiso 1 1 calc R
C53 C 0.5816(9) 0.3298(3) 0.8280(2) 0.0305(14) Uani 1 1 d .
C54 C 0.5795(10) 0.2697(3) 0.8048(2) 0.0440(17) Uani 1 1 d .
H54 H 0.5536 0.2617 0.7749 0.053 Uiso 1 1 calc R
C55 C 0.6158(10) 0.2214(3) 0.8261(2) 0.0468(18) Uani 1 1 d .
H55 H 0.6089 0.1810 0.8104 0.056 Uiso 1 1 calc R
C56 C 0.6620(9) 0.2330(3) 0.8702(2) 0.0389(16) Uani 1 1 d .
C57 C 0.6515(10) 0.2924(3) 0.8945(2) 0.0433(17) Uani 1 1 d .
H57 H 0.6685 0.2998 0.9247 0.052 Uiso 1 1 calc R
C58 C 0.6155(9) 0.3392(3) 0.8725(2) 0.0380(16) Uani 1 1 d .
H58 H 0.6140 0.3790 0.8883 0.046 Uiso 1 1 calc R
C59 C 0.2813(10) 0.0712(3) 0.8819(2) 0.0457(18) Uani 1 1 d .
H59 H 0.1523 0.0713 0.8797 0.055 Uiso 1 1 calc R
C60 C 0.4000(10) 0.1268(3) 0.8833(2) 0.0444(17) Uani 1 1 d .
H60 H 0.3517 0.1633 0.8810 0.053 Uiso 1 1 calc R
C61 C 0.5910(10) 0.1279(3) 0.8883(2) 0.0400(16) Uani 1 1 d .
C62 C 0.6542(10) 0.0715(3) 0.8887(2) 0.0435(17) Uani 1 1 d .
H62 H 0.7824 0.0698 0.8907 0.052 Uiso 1 1 calc R
C63 C 0.5262(10) 0.0181(3) 0.8863(2) 0.0414(16) Uani 1 1 d .
H63 H 0.5702 -0.0197 0.8867 0.050 Uiso 1 1 calc R
C64 C 1.1975(11) 0.2568(4) 0.9345(3) 0.063(2) Uani 1 1 d .
H64 H 1.2883 0.2886 0.9288 0.076 Uiso 1 1 calc R
C65 C 1.0297(11) 0.2420(4) 0.9085(3) 0.056(2) Uani 1 1 d .
H65 H 1.0124 0.2628 0.8854 0.067 Uiso 1 1 calc R
C66 C 0.8913(10) 0.1978(3) 0.9165(3) 0.0456(18) Uani 1 1 d .
C67 C 0.9202(11) 0.1663(3) 0.9501(3) 0.0509(19) Uani 1 1 d .
H67 H 0.8289 0.1351 0.9564 0.061 Uiso 1 1 calc R
C68 C 1.0961(12) 0.1838(4) 0.9747(3) 0.060(2) Uani 1 1 d .
H68 H 1.1156 0.1632 0.9977 0.072 Uiso 1 1 calc R
C69 C -0.0781(8) 0.4107(3) 0.68155(18) 0.0237(12) Uani 1 1 d .
C70 C -0.2137(8) 0.4489(2) 0.67872(17) 0.0227(12) Uani 1 1 d .
H70 H -0.1885 0.4907 0.6924 0.027 Uiso 1 1 calc R
C71 C -0.3867(8) 0.4257(3) 0.65573(18) 0.0244(12) Uani 1 1 d .
H71 H -0.4768 0.4519 0.6547 0.029 Uiso 1 1 calc R
C72 C -0.4261(7) 0.3646(3) 0.63450(18) 0.0228(12) Uani 1 1 d .
C73 C -0.2913(8) 0.3245(3) 0.63914(19) 0.0255(13) Uani 1 1 d .
H73 H -0.3175 0.2824 0.6261 0.031 Uiso 1 1 calc R
C74 C -0.1239(7) 0.3474(2) 0.66255(18) 0.0219(12) Uani 1 1 d .
H74 H -0.0383 0.3204 0.6660 0.026 Uiso 1 1 calc R
C75 C -0.7762(9) 0.2038(3) 0.6599(2) 0.0361(15) Uani 1 1 d .
H75 H -0.7621 0.1909 0.6865 0.043 Uiso 1 1 calc R
C76 C -0.6853(8) 0.2614(3) 0.6555(2) 0.0315(14) Uani 1 1 d .
H76 H -0.6160 0.2876 0.6792 0.038 Uiso 1 1 calc R
C77 C -0.6958(8) 0.2807(2) 0.61607(19) 0.0240(12) Uani 1 1 d .
C78 C -0.8017(8) 0.2408(3) 0.5815(2) 0.0304(14) Uani 1 1 d .
H78 H -0.8100 0.2522 0.5543 0.037 Uiso 1 1 calc R
C79 C -0.8943(9) 0.1839(3) 0.5880(2) 0.0375(16) Uani 1 1 d .
H79 H -0.9654 0.1574 0.5647 0.045 Uiso 1 1 calc R
C80 C -0.6752(9) 0.4541(3) 0.5401(2) 0.0356(15) Uani 1 1 d .
H80 H -0.6033 0.4826 0.5263 0.043 Uiso 1 1 calc R
C81 C -0.5817(9) 0.4211(3) 0.5638(2) 0.0316(14) Uani 1 1 d .
H81 H -0.4510 0.4280 0.5670 0.038 Uiso 1 1 calc R
C82 C -0.6854(8) 0.3760(3) 0.58359(18) 0.0237(12) Uani 1 1 d .
C83 C -0.8807(8) 0.3693(3) 0.57774(18) 0.0249(12) Uani 1 1 d .
H83 H -0.9558 0.3401 0.5903 0.030 Uiso 1 1 calc R
C84 C -0.9610(9) 0.4063(3) 0.55331(19) 0.0312(14) Uani 1 1 d .
H84 H -1.0915 0.4010 0.5495 0.037 Uiso 1 1 calc R
C85 C -1.1005(18) 0.1510(6) 0.7147(4) 0.087(3) Uani 1 1 d .
C86 C -1.022(2) 0.1615(7) 0.7661(5) 0.149(6) Uani 1 1 d .
H86A H -1.1187 0.1435 0.7823 0.224 Uiso 1 1 calc R
H86B H -0.9898 0.2056 0.7773 0.224 Uiso 1 1 calc R
H86C H -0.9134 0.1416 0.7687 0.224 Uiso 1 1 calc R
C87 C -0.7947(10) 0.0437(3) 0.5718(2) 0.0412(16) Uani 1 1 d .
C88 C -0.7369(13) 0.0267(5) 0.5255(3) 0.073(3) Uani 1 1 d .
H88A H -0.6277 0.0554 0.5215 0.110 Uiso 1 1 calc R
H88B H -0.8382 0.0294 0.5051 0.110 Uiso 1 1 calc R
H88C H -0.7086 -0.0152 0.5208 0.110 Uiso 1 1 calc R
C89 C 1.8123(13) 0.5640(4) 1.0697(3) 0.057(2) Uani 1 1 d .
H89 H 1.8182 0.5953 1.0940 0.068 Uiso 1 1 calc R
C90 C -0.0793(14) -0.0556(5) 0.8103(3) 0.067(2) Uani 1 1 d .
C91 C -0.215(2) -0.0230(7) 0.7880(4) 0.119(5) Uani 1 1 d .
H91A H -0.3275 -0.0234 0.8030 0.178 Uiso 1 1 calc R
H91B H -0.2451 -0.0443 0.7586 0.178 Uiso 1 1 calc R
H91C H -0.1585 0.0196 0.7882 0.178 Uiso 1 1 calc R
C92 C 0.3461(14) -0.0809(4) 0.9635(3) 0.064(2) Uani 1 1 d .
C93 C 0.4984(16) -0.0996(6) 0.9887(3) 0.091(3) Uani 1 1 d .
H93A H 0.4460 -0.1265 1.0077 0.137 Uiso 1 1 calc R
H93B H 0.5744 -0.0630 1.0055 0.137 Uiso 1 1 calc R
H93C H 0.5747 -0.1217 0.9693 0.137 Uiso 1 1 calc R
C94 C 0.3583(16) -0.1546(5) 0.7994(3) 0.080(3) Uani 1 1 d .
C95 C 0.5091(18) -0.1860(5) 0.7824(4) 0.099(4) Uani 1 1 d .
H95A H 0.6108 -0.1800 0.8044 0.149 Uiso 1 1 calc R
H95B H 0.5528 -0.1688 0.7579 0.149 Uiso 1 1 calc R
H95C H 0.4637 -0.2300 0.7736 0.149 Uiso 1 1 calc R
C96 C -1.1383(10) 0.5692(4) 0.5703(2) 0.0440(17) Uani 1 1 d .
C97 C -1.2732(16) 0.5762(4) 0.6026(3) 0.081(3) Uani 1 1 d .
H97A H -1.2082 0.5946 0.6304 0.122 Uiso 1 1 calc R
H97B H -1.3422 0.5358 0.6043 0.122 Uiso 1 1 calc R
H97C H -1.3587 0.6028 0.5947 0.122 Uiso 1 1 calc R
C98 C 0.4463(12) 0.7632(5) 0.4936(3) 0.061(2) Uani 1 1 d .
C99 C 0.2614(13) 0.7732(5) 0.4707(3) 0.086(3) Uani 1 1 d .
H99A H 0.2634 0.7606 0.4399 0.129 Uiso 1 1 calc R
H99B H 0.2486 0.8167 0.4772 0.129 Uiso 1 1 calc R
H99C H 0.1571 0.7484 0.4807 0.129 Uiso 1 1 calc R
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
N4 Cu1 N2 177.12(19) . .
N4 Cu1 N3 89.86(17) . .
N2 Cu1 N3 90.64(17) . .
N4 Cu1 N1 89.78(17) . .
N2 Cu1 N1 89.73(17) . .
N3 Cu1 N1 179.62(18) . .
O1 Cu2 O3 159.9(3) . .
O1 Cu2 N15 93.2(2) . .
O3 Cu2 N15 89.0(2) . .
O1 Cu2 N6 92.0(2) . 1_345
O3 Cu2 N6 88.4(2) . 1_345
N15 Cu2 N6 171.7(2) . 1_345
O1 Cu2 O13 97.8(3) . .
O3 Cu2 O13 102.4(2) . .
N15 Cu2 O13 84.2(2) . .
N6 Cu2 O13 88.7(2) 1_345 .
O5 Cu3 O5 180.000(4) 2_967 .
O5 Cu3 N9 90.2(2) 2_967 .
O5 Cu3 N9 89.8(2) . .
O5 Cu3 N9 89.8(2) 2_967 2_967
O5 Cu3 N9 90.2(2) . 2_967
N9 Cu3 N9 180.0(2) . 2_967
O14 Cu4 O14 180.000(2) 2_366 .
O14 Cu4 N16 89.21(19) 2_366 2_366
O14 Cu4 N16 90.79(19) . 2_366
O14 Cu4 N16 90.79(19) 2_366 .
O14 Cu4 N16 89.21(19) . .
N16 Cu4 N16 180.0(2) 2_366 .
O7 Cu5 N12 89.4(2) . .
O7 Cu5 N10 93.8(2) . 1_345
N12 Cu5 N10 176.8(2) . 1_345
O7 Cu5 O9 174.0(3) . .
N12 Cu5 O9 87.5(2) . .
N10 Cu5 O9 89.2(2) 1_345 .
O7 Cu5 O11 105.2(3) . .
N12 Cu5 O11 85.3(2) . .
N10 Cu5 O11 94.5(2) 1_345 .
O9 Cu5 O11 79.7(3) . .
C1 N1 C4 105.4(4) . .
C1 N1 Cu1 127.3(3) . .
C4 N1 Cu1 125.9(3) . .
C9 N2 C6 106.8(4) . .
C9 N2 Cu1 125.6(4) . .
C6 N2 Cu1 127.1(3) . .
C14 N3 C11 107.3(4) . .
C14 N3 Cu1 126.1(3) . .
C11 N3 Cu1 126.1(4) . .
C19 N4 C16 106.4(4) . .
C19 N4 Cu1 126.1(3) . .
C16 N4 Cu1 126.3(3) . .
C34 N5 C29 122.9(5) . .
C34 N5 C24 118.8(5) . .
C29 N5 C24 118.3(5) . .
C31 N6 C27 116.3(6) . .
C31 N6 Cu2 119.0(4) . 1_765
C27 N6 Cu2 124.6(5) . 1_765
C32 N7 C36 116.5(6) . .
C50 N8 C45 120.8(4) . .
C50 N8 C40 121.2(4) . .
C45 N8 C40 117.8(4) . .
C43 N9 C47 118.8(5) . .
C43 N9 Cu3 120.6(4) . .
C47 N9 Cu3 120.7(4) . .
C48 N10 C52 118.3(6) . .
C48 N10 Cu5 125.0(4) . 1_765
C52 N10 Cu5 116.7(5) . 1_765
C61 N11 C66 123.6(5) . .
C61 N11 C56 119.3(5) . .
C66 N11 C56 117.1(5) . .
C59 N12 C63 118.2(6) . .
C59 N12 Cu5 121.7(5) . .
C63 N12 Cu5 120.0(4) . .
C68 N13 C64 114.5(7) . .
C77 N14 C82 121.8(5) . .
C77 N14 C72 118.3(4) . .
C82 N14 C72 119.5(4) . .
C79 N15 C75 116.5(5) . .
C79 N15 Cu2 118.3(4) . .
C75 N15 Cu2 125.2(4) . .
C80 N16 C84 115.5(5) . .
C80 N16 Cu4 126.0(4) . .
C84 N16 Cu4 118.4(4) . .
C85 O1 Cu2 124.7(8) . .
C87 O3 Cu2 115.9(5) . .
C89 O5 Cu3 125.2(6) . .
C90 O7 Cu5 127.2(7) . .
C92 O9 Cu5 126.1(7) . .
C94 O11 Cu5 138.9(8) . .
C96 O14 Cu4 119.4(5) . .
N1 C1 C20 124.6(5) . .
N1 C1 C2 110.9(5) . .
C20 C1 C2 124.5(5) . .
C3 C2 C1 106.9(5) . .
C2 C3 C4 108.2(5) . .
C5 C4 N1 125.6(5) . .
C5 C4 C3 125.8(5) . .
N1 C4 C3 108.5(4) . .
C4 C5 C6 123.4(5) . .
C4 C5 C37 119.5(5) . .
C6 C5 C37 117.0(5) . .
N2 C6 C5 126.2(5) . .
N2 C6 C7 109.1(5) . .
C5 C6 C7 124.7(5) . .
C8 C7 C6 107.0(5) . .
C7 C8 C9 107.7(5) . .
N2 C9 C10 127.0(5) . .
N2 C9 C8 109.2(5) . .
C10 C9 C8 123.8(5) . .
C11 C10 C9 124.0(5) . .
C11 C10 C53 119.9(5) . .
C9 C10 C53 116.1(5) . .
N3 C11 C10 125.3(5) . .
N3 C11 C12 108.9(5) . .
C10 C11 C12 125.7(5) . .
C13 C12 C11 107.9(5) . .
C12 C13 C14 107.5(5) . .
N3 C14 C15 126.6(5) . .
N3 C14 C13 108.4(5) . .
C15 C14 C13 124.8(5) . .
C14 C15 C16 122.6(5) . .
C14 C15 C69 121.5(5) . .
C16 C15 C69 115.8(5) . .
N4 C16 C15 125.7(5) . .
N4 C16 C17 108.6(5) . .
C15 C16 C17 125.6(5) . .
C18 C17 C16 107.8(5) . .
C17 C18 C19 107.0(5) . .
N4 C19 C20 126.6(5) . .
N4 C19 C18 110.1(5) . .
C20 C19 C18 123.3(5) . .
C1 C20 C19 122.7(5) . .
C1 C20 C21 120.5(5) . .
C19 C20 C21 116.8(5) . .
C22 C21 C26 117.7(5) . .
C22 C21 C20 120.0(5) . .
C26 C21 C20 122.2(5) . .
C21 C22 C23 122.7(6) . .
C22 C23 C24 118.1(6) . .
C25 C24 C23 120.2(6) . .
C25 C24 N5 120.5(6) . .
C23 C24 N5 119.3(6) . .
C26 C25 C24 120.3(6) . .
C25 C26 C21 120.6(6) . .
N6 C27 C28 122.5(7) . .
C29 C28 C27 120.7(6) . .
C28 C29 N5 122.9(6) . .
C28 C29 C30 116.9(6) . .
N5 C29 C30 120.1(6) . .
C31 C30 C29 117.9(6) . .
N6 C31 C30 125.6(6) . .
N7 C32 C33 124.5(7) . .
C32 C33 C34 120.9(7) . .
C33 C34 N5 122.9(6) . .
C33 C34 C35 116.0(6) . .
N5 C34 C35 121.2(6) . .
C36 C35 C34 119.1(6) . .
N7 C36 C35 123.0(7) . .
C38 C37 C42 118.2(5) . .
C38 C37 C5 122.8(5) . .
C42 C37 C5 119.0(5) . .
C39 C38 C37 122.2(5) . .
C38 C39 C40 119.4(5) . .
C39 C40 C41 119.5(5) . .
C39 C40 N8 120.2(5) . .
C41 C40 N8 120.1(5) . .
C42 C41 C40 119.7(5) . .
C37 C42 C41 121.0(5) . .
N9 C43 C44 122.7(5) . .
C43 C44 C45 118.3(5) . .
C46 C45 C44 118.1(5) . .
C46 C45 N8 121.8(5) . .
C44 C45 N8 120.1(5) . .
C47 C46 C45 119.1(5) . .
N9 C47 C46 122.8(6) . .
N10 C48 C49 123.6(6) . .
C50 C49 C48 117.8(6) . .
C51 C50 C49 117.7(5) . .
C51 C50 N8 121.9(5) . .
C49 C50 N8 120.5(5) . .
C50 C51 C52 121.1(6) . .
N10 C52 C51 121.6(7) . .
C58 C53 C54 117.9(5) . .
C58 C53 C10 121.1(5) . .
C54 C53 C10 120.9(6) . .
C53 C54 C55 120.5(6) . .
C56 C55 C54 120.4(6) . .
C55 C56 C57 119.6(6) . .
C55 C56 N11 120.7(6) . .
C57 C56 N11 119.7(6) . .
C58 C57 C56 118.1(6) . .
C57 C58 C53 123.0(6) . .
N12 C59 C60 122.8(7) . .
C61 C60 C59 119.2(6) . .
C60 C61 C62 117.6(6) . .
C60 C61 N11 120.3(6) . .
C62 C61 N11 122.0(6) . .
C63 C62 C61 119.2(7) . .
N12 C63 C62 122.8(6) . .
N13 C64 C65 123.1(8) . .
C66 C65 C64 120.6(8) . .
C65 C66 C67 119.2(7) . .
C65 C66 N11 121.3(7) . .
C67 C66 N11 119.5(7) . .
C66 C67 C68 116.6(7) . .
N13 C68 C67 126.1(8) . .
C70 C69 C74 118.1(5) . .
C70 C69 C15 120.1(5) . .
C74 C69 C15 121.7(5) . .
C69 C70 C71 120.9(5) . .
C72 C71 C70 120.7(5) . .
C71 C72 C73 118.5(5) . .
C71 C72 N14 122.4(5) . .
C73 C72 N14 119.0(5) . .
C74 C73 C72 120.2(5) . .
C73 C74 C69 121.3(5) . .
N15 C75 C76 122.7(6) . .
C75 C76 C77 120.2(6) . .
C76 C77 C78 118.4(5) . .
C76 C77 N14 122.4(5) . .
C78 C77 N14 119.2(5) . .
C79 C78 C77 118.9(6) . .
N15 C79 C78 123.2(6) . .
N16 C80 C81 126.1(6) . .
C80 C81 C82 118.5(6) . .
C83 C82 C81 117.0(5) . .
C83 C82 N14 119.7(5) . .
C81 C82 N14 123.3(5) . .
C84 C83 C82 119.4(5) . .
N16 C84 C83 123.4(6) . .
O1 C85 O2 124.1(12) . .
O1 C85 C86 107.8(12) . .
O2 C85 C86 128.0(11) . .
O4 C87 O3 125.1(7) . .
O4 C87 C88 120.2(7) . .
O3 C87 C88 114.7(7) . .
O6 C89 O5 129.0(10) . .
O7 C90 O8 127.8(10) . .
O7 C90 C91 117.9(10) . .
O8 C90 C91 114.0(10) . .
O9 C92 O10 124.6(9) . .
O9 C92 C93 118.2(9) . .
O10 C92 C93 117.1(9) . .
O11 C94 O12 116.9(11) . .
O11 C94 C95 126.3(10) . .
O12 C94 C95 116.8(9) . .
O15 C96 O14 126.8(8) . .
O15 C96 C97 118.8(8) . .
O14 C96 C97 114.1(7) . .
O17 C98 O16 127.2(9) . .
O17 C98 C99 123.0(9) . .
O16 C98 C99 109.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.988(4) .
Cu1 N2 2.004(4) .
Cu1 N3 2.028(4) .
Cu1 N1 2.032(4) .
Cu2 O1 1.950(7) .
Cu2 O3 1.980(5) .
Cu2 N15 1.998(5) .
Cu2 N6 2.007(5) 1_345
Cu2 O13 2.452(6) .
Cu3 O5 1.981(5) 2_967
Cu3 O5 1.981(5) .
Cu3 N9 1.988(5) .
Cu3 N9 1.988(5) 2_967
Cu4 O14 1.946(5) 2_366
Cu4 O14 1.946(5) .
Cu4 N16 1.999(5) 2_366
Cu4 N16 1.999(5) .
Cu5 O7 1.953(6) .
Cu5 N12 2.018(6) .
Cu5 N10 2.019(5) 1_345
Cu5 O9 2.022(6) .
Cu5 O11 2.504(8) .
N1 C1 1.365(7) .
N1 C4 1.392(6) .
N2 C9 1.367(7) .
N2 C6 1.373(7) .
N3 C14 1.374(7) .
N3 C11 1.376(7) .
N4 C19 1.373(7) .
N4 C16 1.394(7) .
N5 C34 1.388(8) .
N5 C29 1.394(8) .
N5 C24 1.448(7) .
N6 C31 1.296(8) .
N6 C27 1.346(9) .
N6 Cu2 2.007(5) 1_765
N7 C32 1.306(10) .
N7 C36 1.355(10) .
N8 C50 1.409(7) .
N8 C45 1.419(7) .
N8 C40 1.430(7) .
N9 C43 1.319(8) .
N9 C47 1.331(8) .
N10 C48 1.319(9) .
N10 C52 1.328(9) .
N10 Cu5 2.019(5) 1_765
N11 C61 1.403(8) .
N11 C66 1.419(9) .
N11 C56 1.437(8) .
N12 C59 1.316(8) .
N12 C63 1.323(9) .
N13 C68 1.326(11) .
N13 C64 1.363(11) .
N14 C77 1.406(7) .
N14 C82 1.414(7) .
N14 C72 1.437(7) .
N15 C79 1.361(8) .
N15 C75 1.362(8) .
N16 C80 1.330(8) .
N16 C84 1.345(8) .
O1 C85 1.258(13) .
O2 C85 1.309(15) .
O3 C87 1.256(8) .
O4 C87 1.237(9) .
O5 C89 1.267(10) .
O6 C89 1.165(11) .
O7 C90 1.214(11) .
O8 C90 1.293(12) .
O9 C92 1.189(10) .
O10 C92 1.317(12) .
O11 C94 1.233(11) .
O12 C94 1.338(13) .
O14 C96 1.245(8) .
O15 C96 1.241(9) .
O16 C98 1.285(10) .
O17 C98 1.162(10) .
C1 C20 1.406(7) .
C1 C2 1.408(8) .
C2 C3 1.340(8) .
C3 C4 1.423(7) .
C4 C5 1.389(7) .
C5 C6 1.399(7) .
C5 C37 1.488(7) .
C6 C7 1.446(7) .
C7 C8 1.339(8) .
C8 C9 1.440(8) .
C9 C10 1.401(8) .
C10 C11 1.388(8) .
C10 C53 1.493(7) .
C11 C12 1.436(8) .
C12 C13 1.334(8) .
C13 C14 1.452(8) .
C14 C15 1.383(8) .
C15 C16 1.401(7) .
C15 C69 1.485(7) .
C16 C17 1.434(8) .
C17 C18 1.359(8) .
C18 C19 1.428(7) .
C19 C20 1.407(7) .
C20 C21 1.482(7) .
C21 C22 1.367(8) .
C21 C26 1.396(8) .
C22 C23 1.377(8) .
C23 C24 1.388(9) .
C24 C25 1.370(9) .
C25 C26 1.369(8) .
C27 C28 1.391(9) .
C28 C29 1.348(9) .
C29 C30 1.411(9) .
C30 C31 1.382(9) .
C32 C33 1.332(10) .
C33 C34 1.383(9) .
C34 C35 1.398(9) .
C35 C36 1.366(9) .
C37 C38 1.378(8) .
C37 C42 1.379(8) .
C38 C39 1.365(8) .
C39 C40 1.385(8) .
C40 C41 1.389(8) .
C41 C42 1.381(8) .
C43 C44 1.385(8) .
C44 C45 1.403(8) .
C45 C46 1.379(8) .
C46 C47 1.375(8) .
C48 C49 1.399(9) .
C49 C50 1.388(8) .
C50 C51 1.365(9) .
C51 C52 1.380(9) .
C53 C58 1.380(9) .
C53 C54 1.390(9) .
C54 C55 1.391(9) .
C55 C56 1.378(10) .
C56 C57 1.409(10) .
C57 C58 1.378(9) .
C59 C60 1.375(10) .
C60 C61 1.375(10) .
C61 C62 1.381(9) .
C62 C63 1.367(10) .
C64 C65 1.388(11) .
C65 C66 1.348(10) .
C66 C67 1.379(10) .
C67 C68 1.415(11) .
C69 C70 1.388(8) .
C69 C74 1.398(8) .
C70 C71 1.389(8) .
C71 C72 1.374(8) .
C72 C73 1.421(8) .
C73 C74 1.361(8) .
C75 C76 1.365(9) .
C76 C77 1.375(8) .
C77 C78 1.387(8) .
C78 C79 1.377(8) .
C80 C81 1.343(8) .
C81 C82 1.399(8) .
C82 C83 1.394(8) .
C83 C84 1.371(8) .
C85 C86 1.646(18) .
C87 C88 1.534(11) .
C90 C91 1.502(14) .
C92 C93 1.465(13) .
C94 C95 1.450(15) .
C96 C97 1.448(11) .
C98 C99 1.542(12) .
