#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:54:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179735 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003106.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_7003106
loop_
_publ_author_name
'Tahir, Asif Ali'
'Hamid, Mazhar'
'Mazhar, Muhammad'
'Zeller, Matthias'
'Hunter, Allen D.'
'Nadeem, Muhammad'
'Akhtar, Muhammad Javed'
_publ_section_title
;
 Single source heterobimetallic precursors for the deposition of Cu--Ti
 mixed metal oxide thin films
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1224
_journal_page_last               1232
_journal_paper_doi               10.1039/b712031a
_journal_year                    2008
_chemical_formula_sum            'C96 H124 Cu6 N6 O31 Ti4'
_chemical_formula_weight         2430.79
_chemical_name_systematic
;

?

;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.6795(6)
_cell_length_b                   19.6795(6)
_cell_length_c                   50.516(3)
_cell_measurement_reflns_used    8572
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.40
_cell_volume                     16942.9(12)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            57859
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9357
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.1287
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0680P)²+62.2444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                7649
_reflns_number_total             9357
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b712031a.txt
_cod_data_source_block           06mz069m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      R-3
_cod_database_code               7003106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.78499(19) 0.50047(18) 0.65802(6) 0.0399(7) Uani 1 1 d . A .
H1A H 0.8048 0.4988 0.6402 0.048 Uiso 1 1 calc R . .
H1B H 0.8304 0.5283 0.6701 0.048 Uiso 1 1 calc R . .
C2 C 0.7379(2) 0.54319(19) 0.65697(7) 0.0462(8) Uani 1 1 d . A .
H2A H 0.7733 0.5994 0.6529 0.055 Uiso 1 1 calc R . .
H2B H 0.6978 0.5203 0.6429 0.055 Uiso 1 1 calc R . .
C3 C 0.6239(2) 0.5354(3) 0.67913(10) 0.0605(10) Uani 1 1 d . . .
H3A H 0.6344 0.5832 0.6697 0.091 Uiso 1 1 calc R . .
H3B H 0.6006 0.5337 0.6964 0.091 Uiso 1 1 calc R . .
H3C H 0.5875 0.4894 0.6687 0.091 Uiso 1 1 calc R . .
C4 C 0.7488(2) 0.5998(2) 0.70100(7) 0.0479(8) Uani 1 1 d . . .
H4A H 0.7529 0.6485 0.6944 0.072 Uiso 1 1 calc R . .
H4B H 0.8013 0.6057 0.7019 0.072 Uiso 1 1 calc R . .
H4C H 0.7252 0.5883 0.7187 0.072 Uiso 1 1 calc R . .
C5 C 0.67958(18) 0.58769(17) 0.57621(7) 0.0361(6) Uani 1 1 d . . .
H5A H 0.6563 0.6034 0.5907 0.043 Uiso 1 1 calc R . .
H5B H 0.6417 0.5669 0.5614 0.043 Uiso 1 1 calc R . .
C6 C 0.7562(2) 0.65777(17) 0.56706(7) 0.0399(7) Uani 1 1 d . A .
H6A H 0.7453 0.6960 0.5580 0.048 Uiso 1 1 calc R . .
H6B H 0.7900 0.6841 0.5826 0.048 Uiso 1 1 calc R . .
C7 C 0.8804(2) 0.69318(19) 0.54573(8) 0.0471(8) Uani 1 1 d . A .
H7A H 0.8833 0.7391 0.5370 0.071 Uiso 1 1 calc R . .
H7B H 0.9081 0.6732 0.5350 0.071 Uiso 1 1 calc R . .
H7C H 0.9048 0.7082 0.5633 0.071 Uiso 1 1 calc R . .
C8 C 0.7589(2) 0.61262(19) 0.52227(7) 0.0423(7) Uani 1 1 d . A .
H8A H 0.7867 0.5954 0.5104 0.063 Uiso 1 1 calc R . .
H8B H 0.7603 0.6594 0.5149 0.063 Uiso 1 1 calc R . .
H8C H 0.7042 0.5706 0.5241 0.063 Uiso 1 1 calc R . .
C9 C 0.55588(16) 0.38584(16) 0.52931(5) 0.0279(5) Uani 1 1 d D . .
C10 C 0.57029(18) 0.41051(17) 0.50066(6) 0.0320(7) Uani 0.947(4) 1 d PD A 1
C11 C 0.6436(2) 0.4300(2) 0.49014(7) 0.0418(8) Uani 0.947(4) 1 d P A 1
H11 H 0.6823 0.4297 0.5013 0.050 Uiso 0.947(4) 1 calc PR A 1
C12 C 0.6605(3) 0.4496(3) 0.46369(9) 0.0596(11) Uani 0.947(4) 1 d P A 1
H12 H 0.7095 0.4606 0.4565 0.071 Uiso 0.947(4) 1 calc PR A 1
C13 C 0.6043(3) 0.4529(2) 0.44790(8) 0.0633(13) Uani 0.947(4) 1 d P A 1
H13 H 0.6153 0.4668 0.4298 0.076 Uiso 0.947(4) 1 calc PR A 1
C14 C 0.5334(3) 0.4363(2) 0.45824(8) 0.0564(11) Uani 0.947(4) 1 d PD A 1
H14 H 0.4966 0.4405 0.4472 0.068 Uiso 0.947(4) 1 calc PR A 1
C15 C 0.5136(2) 0.41316(19) 0.48475(7) 0.0410(8) Uani 0.947(4) 1 d PD A 1
C16 C 0.4346(2) 0.3950(2) 0.49563(9) 0.0568(11) Uani 0.947(4) 1 d PD A 1
H16A H 0.4405 0.4119 0.5141 0.085 Uiso 0.947(4) 1 calc PR A 1
H16B H 0.3979 0.3385 0.4945 0.085 Uiso 0.947(4) 1 calc PR A 1
H16C H 0.4143 0.4230 0.4852 0.085 Uiso 0.947(4) 1 calc PR A 1
C10B C 0.5459(8) 0.4150(7) 0.50485(10) 0.0320(7) Uani 0.053(4) 1 d PGD A 2
C11B C 0.4826(10) 0.4184(8) 0.49415(5) 0.0418(8) Uani 0.053(4) 1 d PG A 2
H11B H 0.4359 0.4005 0.5042 0.050 Uiso 0.053(4) 1 calc PR A 2
C12B C 0.4877(13) 0.4479(11) 0.46878(6) 0.0596(11) Uani 0.053(4) 1 d PG A 2
H12B H 0.4444 0.4502 0.4615 0.071 Uiso 0.053(4) 1 calc PR A 2
C13B C 0.5561(14) 0.4740(11) 0.45411(12) 0.0633(13) Uani 0.053(4) 1 d PG A 2
H13B H 0.5595 0.4942 0.4368 0.076 Uiso 0.053(4) 1 calc PR A 2
C14B C 0.6194(12) 0.4706(10) 0.46481(18) 0.0564(11) Uani 0.053(4) 1 d PGD A 2
H14B H 0.6661 0.4885 0.4548 0.068 Uiso 0.053(4) 1 calc PR A 2
C15B C 0.6143(10) 0.4411(8) 0.49018(17) 0.0410(8) Uani 0.053(4) 1 d PGDU A 2
C16B C 0.6806(8) 0.4306(8) 0.5006(2) 0.0568(11) Uani 0.053(4) 1 d PGDU A 2
H16D H 0.6600 0.3757 0.5057 0.085 Uiso 0.053(4) 1 calc PG A 2
H16E H 0.7043 0.4645 0.5160 0.085 Uiso 0.053(4) 1 calc PG A 2
H16F H 0.7203 0.4449 0.4867 0.085 Uiso 0.053(4) 1 calc PG A 2
C17 C 0.46031(15) 0.37888(15) 0.59581(4) 0.0308(6) Uani 1 1 d G . .
C18 C 0.41960(14) 0.41674(16) 0.60965(5) 0.0383(7) Uani 1 1 d G . .
C19 C 0.4606(2) 0.4692(2) 0.62974(6) 0.0698(13) Uani 1 1 d G . .
H19 H 0.5127 0.4814 0.6335 0.084 Uiso 1 1 calc R . .
C20 C 0.4268(5) 0.5044(4) 0.64449(12) 0.103(2) Uani 1 1 d . . .
H20 H 0.4550 0.5396 0.6585 0.124 Uiso 1 1 calc R . .
C21 C 0.3517(4) 0.4871(4) 0.63838(14) 0.099(2) Uani 1 1 d . . .
H21 H 0.3273 0.5097 0.6485 0.119 Uiso 1 1 calc R . .
C22 C 0.3117(3) 0.4375(3) 0.61791(12) 0.0759(16) Uani 1 1 d . . .
H22 H 0.2606 0.4279 0.6137 0.091 Uiso 1 1 calc R . .
C23 C 0.3443(2) 0.4005(2) 0.60296(8) 0.0484(9) Uani 1 1 d . . .
C24 C 0.2992(2) 0.3513(2) 0.58075(11) 0.0637(12) Uani 1 1 d . . .
H24A H 0.2725 0.2961 0.5862 0.095 Uiso 1 1 calc R . .
H24B H 0.3347 0.3592 0.5660 0.095 Uiso 1 1 calc R . .
H24C H 0.2603 0.3656 0.5752 0.095 Uiso 1 1 calc R . .
Cu1 Cu 0.68025(3) 0.43198(2) 0.69879(1) 0.03153(13) Uani 0.8968(12) 1 d PD A 1
C25 C 0.5451(3) 0.3862(3) 0.73055(9) 0.0515(11) Uani 0.8968(12) 1 d PD A 1
O11 O 0.61485(18) 0.43860(16) 0.72599(6) 0.0491(7) Uani 0.8968(12) 1 d PD A 1
O12 O 0.5097(2) 0.3170(2) 0.72158(7) 0.0506(9) Uani 0.8968(12) 1 d PDU A 1
C26 C 0.50297(17) 0.4117(2) 0.74887(6) 0.0573(12) Uani 0.8968(12) 1 d PGDU A 1
C27 C 0.52691(19) 0.4290(2) 0.77509(7) 0.0705(15) Uani 0.8968(12) 1 d PGU A 1
H27 H 0.5695 0.4236 0.7814 0.085 Uiso 0.8968(12) 1 calc PR A 1
C28 C 0.4886(2) 0.4543(2) 0.79213(5) 0.0781(17) Uani 0.8968(12) 1 d PGU A 1
H28 H 0.5049 0.4661 0.8100 0.094 Uiso 0.8968(12) 1 calc PR A 1
C29 C 0.42630(19) 0.4622(2) 0.78295(7) 0.0767(17) Uani 0.8968(12) 1 d PGU A 1
H29 H 0.4001 0.4795 0.7946 0.092 Uiso 0.8968(12) 1 calc PR A 1
C30 C 0.40236(17) 0.4448(2) 0.75673(7) 0.0645(13) Uani 0.8968(12) 1 d PGDU A 1
H30 H 0.3598 0.4503 0.7505 0.077 Uiso 0.8968(12) 1 calc PR A 1
C31 C 0.4407(2) 0.41959(18) 0.73969(5) 0.0632(13) Uani 0.8968(12) 1 d PGDU A 1
C32 C 0.4101(4) 0.3963(5) 0.71154(11) 0.0802(18) Uani 0.8968(12) 1 d PDU A 1
H32A H 0.3715 0.4126 0.7078 0.120 Uiso 0.8968(12) 1 calc PR A 1
H32B H 0.3853 0.3392 0.7096 0.120 Uiso 0.8968(12) 1 calc PR A 1
H32C H 0.4539 0.4220 0.6990 0.120 Uiso 0.8968(12) 1 calc PR A 1
Cu1B Cu 0.6538(3) 0.4209(2) 0.68741(9) 0.03153(13) Uani 0.1032(12) 1 d PD A 2
C25B C 0.523(2) 0.382(3) 0.7219(6) 0.0515(11) Uani 0.1032(12) 1 d PD A 2
O11B O 0.5795(14) 0.4294(14) 0.7093(5) 0.0491(7) Uani 0.1032(12) 1 d PD A 2
O12B O 0.520(2) 0.311(2) 0.7281(7) 0.0506(9) Uani 0.1032(12) 1 d PD A 2
C26B C 0.4689(16) 0.4084(17) 0.7303(6) 0.0573(12) Uani 0.1032(12) 1 d PGD A 2
C27B C 0.421(2) 0.404(2) 0.7094(5) 0.0705(15) Uani 0.1032(12) 1 d PG A 2
H27B H 0.4252 0.3846 0.6927 0.085 Uiso 0.1032(12) 1 calc PR A 2
C28B C 0.3669(19) 0.430(2) 0.7130(6) 0.0781(17) Uani 0.1032(12) 1 d PG A 2
H28B H 0.3342 0.4268 0.6987 0.094 Uiso 0.1032(12) 1 calc PR A 2
C29B C 0.3608(16) 0.4585(19) 0.7374(7) 0.0767(17) Uani 0.1032(12) 1 d PG A 2
H29B H 0.3238 0.4756 0.7398 0.092 Uiso 0.1032(12) 1 calc PR A 2
C30B C 0.409(2) 0.462(2) 0.7582(5) 0.0645(13) Uani 0.1032(12) 1 d PGD A 2
H30B H 0.4045 0.4823 0.7749 0.077 Uiso 0.1032(12) 1 calc PR A 2
C31B C 0.4627(17) 0.4374(18) 0.7547(5) 0.0632(13) Uani 0.1032(12) 1 d PGD A 2
C32B C 0.514(4) 0.440(4) 0.7776(8) 0.0802(18) Uani 0.1032(12) 1 d PD A 2
H32D H 0.5602 0.4399 0.7708 0.120 Uiso 0.1032(12) 1 calc PR A 2
H32E H 0.4836 0.3936 0.7889 0.120 Uiso 0.1032(12) 1 calc PR A 2
H32F H 0.5296 0.4874 0.7881 0.120 Uiso 0.1032(12) 1 calc PR A 2
O3 O 0.6667 0.3333 0.71149(7) 0.0333(7) Uani 1 3 d SD . .
H3 H 0.6667 0.3333 0.7280(4) 0.040 Uiso 1 3 d SD . .
Ti2 Ti 0.62919(3) 0.41098(3) 0.586808(9) 0.02298(11) Uani 1 1 d . . .
Ti1 Ti 0.6667 0.3333 0.640813(16) 0.02770(18) Uani 1 3 d S . .
Cu2 Cu 0.781387(19) 0.529899(18) 0.564552(7) 0.02666(10) Uani 1 1 d . A .
N1 N 0.69949(17) 0.53504(15) 0.68297(6) 0.0400(6) Uani 1 1 d . . .
N2 N 0.79743(15) 0.63154(14) 0.54862(5) 0.0349(5) Uani 1 1 d . . .
O1 O 0.73383(12) 0.42257(11) 0.66743(4) 0.0310(4) Uani 1 1 d . . .
O2 O 0.69658(11) 0.52975(11) 0.58527(4) 0.0283(4) Uani 1 1 d . A .
O5 O 0.63755(11) 0.39553(11) 0.62141(4) 0.0265(4) Uani 1 1 d . A .
O6 O 0.72945(10) 0.42393(10) 0.57769(3) 0.0231(3) Uani 1 1 d . . .
O7 O 0.83172(12) 0.50798(11) 0.53447(4) 0.0328(4) Uani 1 1 d . . .
O8 O 0.88721(12) 0.57861(12) 0.58956(4) 0.0346(4) Uani 1 1 d . . .
O9 O 0.60949(11) 0.42736(11) 0.54533(4) 0.0284(4) Uani 1 1 d . A .
O10 O 0.53400(12) 0.42357(12) 0.59247(4) 0.0326(4) Uani 1 1 d . A .
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'
Ti Ti 0.2776 0.4457 '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
O1 C1 C2 107.8(3) . . ?
O1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 C1 109.0(3) . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 107.6(2) . . ?
O2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N2 C6 C5 110.0(2) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 C9 O7 127.0(3) . 2_655 ?
O9 C9 C10B 122.7(6) . . ?
O7 C9 C10B 107.4(6) 2_655 . ?
O9 C9 C10 116.6(2) . . ?
O7 C9 C10 116.4(2) 2_655 . ?
C15 C10 C11 120.3(3) . . ?
C15 C10 C9 122.6(3) . . ?
C11 C10 C9 117.1(3) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C14 117.6(4) . . ?
C10 C15 C16 121.9(3) . . ?
C14 C15 C16 120.5(3) . . ?
C11B C10B C15B 120.0 . . ?
C11B C10B C9 131.9(3) . . ?
C15B C10B C9 108.1(3) . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
C14B C15B C16B 119.4 . . ?
C10B C15B C16B 120.4 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O8 C17 O10 126.1(2) 2_655 . ?
O8 C17 C18 118.9(2) 2_655 . ?
O10 C17 C18 114.91(19) . . ?
C19 C18 C23 120.4(2) . . ?
C19 C18 C17 116.9 . . ?
C23 C18 C17 122.7(2) . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.5(6) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.7(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 117.3(4) . . ?
C18 C23 C24 124.3(3) . . ?
C22 C23 C24 118.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 Cu1 O3 93.98(12) . . ?
O11 Cu1 O1 171.29(12) . . ?
O3 Cu1 O1 89.10(10) . . ?
O11 Cu1 N1 90.60(12) . . ?
O3 Cu1 N1 175.41(12) . . ?
O1 Cu1 N1 86.32(10) . . ?
O11 C25 O12 127.3(4) . . ?
O11 C25 C26 113.6(4) . . ?
O12 C25 C26 119.1(4) . . ?
C25 O11 Cu1 124.4(3) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 119.8(3) . . ?
C31 C26 C25 120.2(3) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 C32 118.9(3) . . ?
C26 C31 C32 121.0(3) . . ?
O1 Cu1B O11B 174.2(9) . . ?
O1 Cu1B N1 91.04(19) . . ?
O11B Cu1B N1 84.2(7) . . ?
O1 Cu1B O1 85.66(19) . 2_655 ?
O11B Cu1B O1 100.2(8) . 2_655 ?
N1 Cu1B O1 140.9(3) . 2_655 ?
O1 Cu1B O3 83.49(18) . . ?
O11B Cu1B O3 98.1(9) . . ?
N1 Cu1B O3 141.4(3) . . ?
O1 Cu1B O3 76.95(14) 2_655 . ?
O1 Cu1B Ti1 43.09(11) . . ?
O11B Cu1B Ti1 142.5(9) . . ?
N1 Cu1B Ti1 116.33(19) . . ?
O1 Cu1B Ti1 43.81(9) 2_655 . ?
O3 Cu1B Ti1 84.78(13) . . ?
O11B C25B O12B 117(3) . . ?
O11B C25B C26B 115(4) . . ?
O12B C25B C26B 128(4) . . ?
C25B O11B Cu1B 133(2) . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B C25B 110.9(19) . . ?
C31B C26B C25B 129.0(19) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B C32B 120.0(8) . . ?
C26B C31B C32B 120.0(8) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Cu1 O3 Cu1 109.55(10) 3_665 2_655 ?
Cu1 O3 Cu1 109.55(10) 3_665 . ?
Cu1 O3 Cu1 109.55(10) 2_655 . ?
Cu1 O3 Cu1B 111.57(16) 2_655 3_665 ?
Cu1 O3 Cu1B 92.02(15) . 3_665 ?
Cu1 O3 Cu1B 92.02(15) 3_665 2_655 ?
Cu1 O3 Cu1B 111.57(16) . 2_655 ?
Cu1B O3 Cu1B 92.95(18) 3_665 2_655 ?
Cu1 O3 Cu1B 111.57(16) 3_665 . ?
Cu1 O3 Cu1B 92.02(15) 2_655 . ?
Cu1B O3 Cu1B 92.95(18) 3_665 . ?
Cu1B O3 Cu1B 92.95(18) 2_655 . ?
Cu1 O3 H3 109.40(10) 3_665 . ?
Cu1 O3 H3 109.40(10) 2_655 . ?
Cu1 O3 H3 109.40(10) . . ?
Cu1B O3 H3 123.15(13) 3_665 . ?
Cu1B O3 H3 123.15(13) 2_655 . ?
Cu1B O3 H3 123.15(13) . . ?
O5 Ti2 O6 95.75(8) . 2_655 ?
O5 Ti2 O6 94.65(8) . . ?
O6 Ti2 O6 93.22(10) 2_655 . ?
O5 Ti2 O10 92.97(9) . . ?
O6 Ti2 O10 97.66(8) 2_655 . ?
O6 Ti2 O10 166.03(8) . . ?
O5 Ti2 O2 99.76(8) . . ?
O6 Ti2 O2 162.93(8) 2_655 . ?
O6 Ti2 O2 78.54(8) . . ?
O10 Ti2 O2 88.64(8) . . ?
O5 Ti2 O9 175.49(8) . . ?
O6 Ti2 O9 83.38(7) 2_655 . ?
O6 Ti2 O9 89.82(8) . . ?
O10 Ti2 O9 82.77(8) . . ?
O2 Ti2 O9 81.69(8) . . ?
O5 Ti2 Cu2 111.27(6) . . ?
O6 Ti2 Cu2 125.00(6) 2_655 . ?
O6 Ti2 Cu2 39.91(5) . . ?
O10 Ti2 Cu2 126.16(6) . . ?
O2 Ti2 Cu2 41.67(5) . . ?
O9 Ti2 Cu2 72.67(5) . . ?
O5 Ti2 Ti1 23.02(6) . . ?
O6 Ti2 Ti1 79.81(6) 2_655 . ?
O6 Ti2 Ti1 79.12(5) . . ?
O10 Ti2 Ti1 111.38(6) . . ?
O2 Ti2 Ti1 112.71(6) . . ?
O9 Ti2 Ti1 159.25(5) . . ?
Cu2 Ti2 Ti1 107.546(15) . . ?
O5 Ti1 O5 94.99(8) 3_665 2_655 ?
O5 Ti1 O5 94.99(8) 3_665 . ?
O5 Ti1 O5 94.99(8) 2_655 . ?
O5 Ti1 O1 93.42(8) 3_665 3_665 ?
O5 Ti1 O1 88.42(8) 2_655 3_665 ?
O5 Ti1 O1 170.62(9) . 3_665 ?
O5 Ti1 O1 88.42(8) 3_665 . ?
O5 Ti1 O1 170.62(9) 2_655 . ?
O5 Ti1 O1 93.42(8) . . ?
O1 Ti1 O1 82.64(9) 3_665 . ?
O5 Ti1 O1 170.62(9) 3_665 2_655 ?
O5 Ti1 O1 93.42(8) 2_655 2_655 ?
O5 Ti1 O1 88.42(8) . 2_655 ?
O1 Ti1 O1 82.64(9) 3_665 2_655 ?
O1 Ti1 O1 82.64(9) . 2_655 ?
O5 Ti1 Cu1B 83.89(11) 3_665 3_665 ?
O5 Ti1 Cu1B 125.44(10) 2_655 3_665 ?
O5 Ti1 Cu1B 139.55(10) . 3_665 ?
O1 Ti1 Cu1B 37.64(10) 3_665 3_665 ?
O1 Ti1 Cu1B 46.17(10) . 3_665 ?
O1 Ti1 Cu1B 87.84(11) 2_655 3_665 ?
O5 Ti1 Cu1B 139.55(10) 3_665 2_655 ?
O5 Ti1 Cu1B 83.89(11) 2_655 2_655 ?
O5 Ti1 Cu1B 125.44(10) . 2_655 ?
O1 Ti1 Cu1B 46.17(10) 3_665 2_655 ?
O1 Ti1 Cu1B 87.84(11) . 2_655 ?
O1 Ti1 Cu1B 37.64(10) 2_655 2_655 ?
Cu1B Ti1 Cu1B 65.03(14) 3_665 2_655 ?
O5 Ti1 Cu1B 125.44(10) 3_665 . ?
O5 Ti1 Cu1B 139.55(10) 2_655 . ?
O5 Ti1 Cu1B 83.89(11) . . ?
O1 Ti1 Cu1B 87.84(11) 3_665 . ?
O1 Ti1 Cu1B 37.64(10) . . ?
O1 Ti1 Cu1B 46.17(10) 2_655 . ?
Cu1B Ti1 Cu1B 65.03(14) 3_665 . ?
Cu1B Ti1 Cu1B 65.03(14) 2_655 . ?
O5 Ti1 Ti2 79.95(6) 3_665 2_655 ?
O5 Ti1 Ti2 22.08(6) 2_655 2_655 ?
O5 Ti1 Ti2 80.32(6) . 2_655 ?
O1 Ti1 Ti2 105.30(6) 3_665 2_655 ?
O1 Ti1 Ti2 166.19(6) . 2_655 ?
O1 Ti1 Ti2 109.28(6) 2_655 2_655 ?
Cu1B Ti1 Ti2 138.30(7) 3_665 2_655 ?
Cu1B Ti1 Ti2 105.84(9) 2_655 2_655 ?
Cu1B Ti1 Ti2 151.29(9) . 2_655 ?
O5 Ti1 Ti2 22.08(6) 3_665 3_665 ?
O5 Ti1 Ti2 80.32(6) 2_655 3_665 ?
O5 Ti1 Ti2 79.95(6) . 3_665 ?
O1 Ti1 Ti2 109.28(6) 3_665 3_665 ?
O1 Ti1 Ti2 105.30(6) . 3_665 ?
O1 Ti1 Ti2 166.19(6) 2_655 3_665 ?
Cu1B Ti1 Ti2 105.84(9) 3_665 3_665 ?
Cu1B Ti1 Ti2 151.29(9) 2_655 3_665 ?
Cu1B Ti1 Ti2 138.30(7) . 3_665 ?
Ti2 Ti1 Ti2 61.631(18) 2_655 3_665 ?
O5 Ti1 Ti2 80.32(6) 3_665 . ?
O5 Ti1 Ti2 79.95(6) 2_655 . ?
O5 Ti1 Ti2 22.08(6) . . ?
O1 Ti1 Ti2 166.19(6) 3_665 . ?
O1 Ti1 Ti2 109.28(6) . . ?
O1 Ti1 Ti2 105.30(6) 2_655 . ?
Cu1B Ti1 Ti2 151.29(10) 3_665 . ?
Cu1B Ti1 Ti2 138.30(7) 2_655 . ?
Cu1B Ti1 Ti2 105.84(9) . . ?
Ti2 Ti1 Ti2 61.631(18) 2_655 . ?
Ti2 Ti1 Ti2 61.631(18) 3_665 . ?
O6 Cu2 O2 79.89(8) . . ?
O6 Cu2 O7 94.67(8) . . ?
O2 Cu2 O7 157.78(9) . . ?
O6 Cu2 N2 160.35(9) . . ?
O2 Cu2 N2 85.77(9) . . ?
O7 Cu2 N2 93.57(10) . . ?
O6 Cu2 O8 98.51(8) . . ?
O2 Cu2 O8 108.17(8) . . ?
O7 Cu2 O8 93.90(9) . . ?
N2 Cu2 O8 98.69(9) . . ?
O6 Cu2 Ti2 39.68(5) . . ?
O2 Cu2 Ti2 43.33(5) . . ?
O7 Cu2 Ti2 122.75(6) . . ?
N2 Cu2 Ti2 121.94(8) . . ?
O8 Cu2 Ti2 119.37(6) . . ?
C4 N1 C2 112.0(3) . . ?
C4 N1 C3 107.6(3) . . ?
C2 N1 C3 109.7(3) . . ?
C4 N1 Cu1B 130.2(3) . . ?
C2 N1 Cu1B 98.1(2) . . ?
C3 N1 Cu1B 97.5(3) . . ?
C4 N1 Cu1 109.5(2) . . ?
C2 N1 Cu1 106.7(2) . . ?
C3 N1 Cu1 111.3(2) . . ?
C7 N2 C8 109.5(3) . . ?
C7 N2 C6 110.4(3) . . ?
C8 N2 C6 110.5(3) . . ?
C7 N2 Cu2 114.4(2) . . ?
C8 N2 Cu2 107.48(18) . . ?
C6 N2 Cu2 104.52(18) . . ?
C1 O1 Cu1B 109.6(2) . . ?
C1 O1 Cu1 106.90(17) . . ?
C1 O1 Ti1 120.00(17) . . ?
Cu1B O1 Ti1 99.27(18) . . ?
Cu1 O1 Ti1 117.21(10) . . ?
C1 O1 Cu1B 127.1(2) . 3_665 ?
Cu1B O1 Cu1B 106.4(3) . 3_665 ?
Cu1 O1 Cu1B 93.01(15) . 3_665 ?
Ti1 O1 Cu1B 90.02(12) . 3_665 ?
C5 O2 Cu2 111.63(17) . . ?
C5 O2 Ti2 131.14(18) . . ?
Cu2 O2 Ti2 95.00(8) . . ?
Ti2 O5 Ti1 134.90(11) . . ?
Ti2 O6 Ti2 133.68(10) 3_665 . ?
Ti2 O6 Cu2 123.55(9) 3_665 . ?
Ti2 O6 Cu2 100.42(8) . . ?
C9 O7 Cu2 127.34(17) 3_665 . ?
C17 O8 Cu2 122.1(5) 3_665 . ?
C9 O9 Ti2 132.55(18) . . ?
C17 O10 Ti2 137.28(16) . . ?
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
C1 O1 1.431(4) . ?
C1 C2 1.532(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.484(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.503(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.469(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O2 1.415(3) . ?
C5 C6 1.520(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.487(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.475(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.484(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O9 1.254(3) . ?
C9 O7 1.267(3) 2_655 ?
C9 C10B 1.417(9) . ?
C9 C10 1.508(4) . ?
C10 C15 1.396(4) . ?
C10 C11 1.399(5) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.515(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.5120 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 O8 1.241(3) 2_655 ?
C17 O10 1.277(3) . ?
C17 C18 1.5109 . ?
C18 C19 1.3830 . ?
C18 C23 1.393(4) . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.457(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cu1 O11 1.931(3) . ?
Cu1 O3 1.9320(12) . ?
Cu1 O1 1.962(2) . ?
Cu1 N1 2.032(3) . ?
C25 O11 1.259(6) . ?
C25 O12 1.263(6) . ?
C25 C26 1.488(4) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.523(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cu1B O1 1.857(4) . ?
Cu1B O11B 1.905(15) . ?
Cu1B N1 1.971(5) . ?
Cu1B O1 2.165(5) 2_655 ?
Cu1B O3 2.225(5) . ?
Cu1B Ti1 3.002(4) . ?
C25B O11B 1.21(5) . ?
C25B O12B 1.40(6) . ?
C25B C26B 1.470(16) . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.515(8) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O3 Cu1 1.9320(12) 3_665 ?
O3 Cu1 1.9320(12) 2_655 ?
O3 Cu1B 2.225(5) 3_665 ?
O3 Cu1B 2.225(5) 2_655 ?
O3 H3 0.83(2) . ?
Ti2 O5 1.7958(19) . ?
Ti2 O6 1.8554(18) 2_655 ?
Ti2 O6 1.9150(18) . ?
Ti2 O10 2.029(2) . ?
Ti2 O2 2.0319(19) . ?
Ti2 O9 2.1840(19) . ?
Ti2 Cu2 2.9499(6) . ?
Ti2 Ti1 3.3835(8) . ?
Ti1 O5 1.8677(19) 3_665 ?
Ti1 O5 1.8677(19) 2_655 ?
Ti1 O5 1.8677(19) . ?
Ti1 O1 2.078(2) 3_665 ?
Ti1 O1 2.078(2) . ?
Ti1 O1 2.078(2) 2_655 ?
Ti1 Cu1B 3.002(4) 3_665 ?
Ti1 Cu1B 3.002(4) 2_655 ?
Ti1 Ti2 3.3835(8) 2_655 ?
Ti1 Ti2 3.3835(8) 3_665 ?
Cu2 O6 1.9242(17) . ?
Cu2 O2 1.9688(19) . ?
Cu2 O7 1.976(2) . ?
Cu2 N2 2.029(2) . ?
Cu2 O8 2.203(2) . ?
O1 Cu1B 2.165(5) 3_665 ?
O6 Ti2 1.8554(17) 3_665 ?
O7 C9 1.267(3) 3_665 ?
O8 C17 1.24(2) 3_665 ?
