# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Paul-Alain Jaffres'
_publ_contact_author_email       PJAFFRES@UNIV-BREST.FR

_publ_section_title              
;
Meta-phosphonobenzoic acid and copper(II) as
precursors of helical chain and lamellar hybrid materials
;
loop_
_publ_author_name
'Paul-Alain Jaffres'
'Vincent Caignaert'
'Jean-Pierre Haelters'
'A Leclaire'
'Jean-Michel Rueff'
;
C.Simon
;

#=======================================================================

# Attachment 'compound2-C7H5CuO5P,H2O.cif'

#=======================================================================
data_(II)
_database_code_depnum_ccdc_archive 'CCDC 692180'
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C7 H7 Cu1 O6 P1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C7 H7 Cu1 O6 P1'
_chemical_formula_weight         281.6
_chemical_melting_point          ?
_chemical_compound_source        'hydrothermal synthesis'

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   4.8414(3)
_cell_length_b                   32.557(3)
_cell_length_c                   5.7845(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.016(7)
_cell_angle_gamma                90
_cell_volume                     906.74(18)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    100
_cell_measurement_theta_min      6.
_cell_measurement_theta_max      35
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.0625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             564

_exptl_absorpt_coefficient_mu    2.589
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.026
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'light green'
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Bruker (2001)'
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.935

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'Φ/Ω scan'

_diffrn_reflns_number            12609
_diffrn_reflns_theta_min         5.80
_diffrn_reflns_theta_max         35.99
_diffrn_reflns_theta_full        35.99
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.95
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             4066
_reflns_number_gt                3097
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_gt          0.0295
_refine_ls_R_factor_all          0.0463
_refine_ls_wR_factor_ref         0.0308
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_goodness_of_fit_gt    1.81
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4066
_refine_ls_number_parameters     165
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.000049F²)
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       0.0013(4)

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics    ?
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.17857(3) 0.242409(6) 0.06000(3) Uani 0.01132(5) 4 1 d . . .
P P 0.72964(7) 0.300957(11) 0.06523(6) Uani 0.00933(8) 4 1 d . . .
O1 O 0.41673(18) 0.29125(3) 0.04942(17) Uani 0.0130(3) 4 1 d . . .
O2 O 0.88452(19) 0.28947(3) 0.30252(17) Uani 0.0141(3) 4 1 d . . .
O3 O 0.87168(18) 0.27788(3) -0.12987(17) Uani 0.0117(3) 4 1 d . . .
O4 O 0.4294(4) 0.44776(5) 0.4203(3) Uani 0.0494(6) 4 1 d . . .
O5 O 0.7081(4) 0.49457(5) 0.2832(3) Uani 0.0585(7) 4 1 d . . .
O6 O -0.1058(2) 0.19765(4) 0.0668(2) Uani 0.0163(3) 4 1 d . . .
C1 C 0.7679(3) 0.35549(4) 0.0141(2) Uani 0.0136(4) 4 1 d . . .
C2 C 0.6641(3) 0.38486(5) 0.1627(3) Uani 0.0193(4) 4 1 d . . .
C3 C 0.7118(4) 0.42677(5) 0.1275(3) Uani 0.0237(5) 4 1 d . . .
C4 C 0.8634(4) 0.43979(6) -0.0546(4) Uani 0.0324(6) 4 1 d . . .
C5 C 0.9594(5) 0.41089(6) -0.2047(4) Uani 0.0356(6) 4 1 d . . .
C6 C 0.9116(4) 0.36908(5) -0.1713(3) Uani 0.0244(5) 4 1 d . . .
C7 C 0.6111(4) 0.45867(6) 0.2867(3) Uani 0.0306(5) 4 1 d . . .
H2 H 0.573(4) 0.3762(7) 0.293(4) Uiso 0.030(6) 4 1 d . . .
H4 H 0.899(5) 0.4674(9) -0.074(4) Uiso 0.051(7) 4 1 d . . .
H5 H 1.046(4) 0.4195(8) -0.336(4) Uiso 0.033(6) 4 1 d . . .
H6 H 0.971(4) 0.3498(7) -0.281(3) Uiso 0.024(5) 4 1 d . . .
H41 H 0.384(8) 0.4679(14) 0.506(7) Uiso 0.117(15) 4 1 d . . .
H61 H -0.238(4) 0.1990(7) -0.021(4) Uiso 0.032(6) 4 1 d . . .
H62 H -0.171(5) 0.1978(8) 0.176(5) Uiso 0.045(7) 4 1 d . . .


#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . . 1.9688(10) yes
Cu O2 . 4_454 2.1450(11) yes
Cu O3 . 1_455 2.0989(10) yes
Cu O3 . 4_455 2.0437(11) yes
Cu O6 . . 2.0079(12) yes
P O1 . . 1.5410(10) yes
P O2 . . 1.5395(11) yes
P O3 . . 1.5730(12) yes
P C1 . . 1.8125(13) yes
O4 O5 . . 2.235(3) yes
O4 C7 . . 1.281(3) yes
O4 H41 . . 0.87(4) yes
O5 C7 . . 1.261(3) yes
O5 H41 . 3_666 1.81(4) yes
O6 H61 . . 0.78(2) yes
O6 H62 . . 0.74(3) yes
C1 C2 . . 1.413(2) yes
C1 C6 . . 1.409(2) yes
C2 C3 . . 1.402(2) yes
C2 H2 . . 0.95(2) yes
C3 C4 . . 1.411(3) yes
C3 C7 . . 1.503(3) yes
C4 C5 . . 1.393(3) yes
C4 H4 . . 0.92(3) yes
C5 C6 . . 1.398(3) yes
C5 H5 . . 0.95(2) yes
C6 H6 . . 0.96(2) yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu O2 . . 4_454 93.03(4) yes
O1 Cu O3 . . 1_455 85.64(4) yes
O1 Cu O3 . . 4_455 94.18(4) yes
O1 Cu O6 . . . 172.61(4) yes
O2 Cu O3 4_454 . 1_455 104.94(4) yes
O2 Cu O3 4_454 . 4_455 104.47(4) yes
O2 Cu O6 4_454 . . 91.83(4) yes
O3 Cu O3 1_455 . 4_455 150.55(4) yes
O3 Cu O6 1_455 . . 87.73(4) yes
O3 Cu O3 4_455 . 1_455 150.55(4) yes
O3 Cu O6 4_455 . . 89.99(4) yes
O1 P O2 . . . 112.77(6) yes
O1 P O3 . . . 111.13(6) yes
O1 P C1 . . . 107.93(6) yes
O2 P O3 . . . 108.36(6) yes
O2 P C1 . . . 109.57(6) yes
O3 P C1 . . . 106.92(6) yes
Cu O3 Cu 1_655 . 4_554 121.01(5) yes
Cu O3 Cu 4_554 . 1_655 121.01(5) yes
C7 O5 H41 . . 3_666 119.6(12) yes
H41 O5 H41 . . 3_666 69.2(15) yes
H41 O5 H41 3_666 . . 69.2(15) yes
H61 O6 H62 . . . 99(3) yes
C2 C1 C6 . . . 119.07(13) yes
C1 C2 C3 . . . 119.71(15) yes
C1 C2 H2 . . . 120.2(14) yes
C3 C2 H2 . . . 119.9(14) yes
C2 C3 C4 . . . 120.48(16) yes
C2 C3 C7 . . . 120.97(16) yes
C4 C3 C7 . . . 118.52(16) yes
C3 C4 C5 . . . 119.75(18) yes
C3 C4 H4 . . . 120.1(16) yes
C5 C4 H4 . . . 120.2(16) yes
C4 C5 C6 . . . 120.1(2) yes
C4 C5 H5 . . . 120.3(16) yes
C6 C5 H5 . . . 119.5(16) yes
C1 C6 C5 . . . 120.87(17) yes
C1 C6 H6 . . . 120.3(13) yes
C5 C6 H6 . . . 118.8(13) yes
O4 C7 O5 . . . 123.20(19) yes
O4 C7 C3 . . . 117.75(17) yes
O5 C7 C3 . . . 119.05(18) yes

#=======================================================================


# Attachment 'compound 1- 5-11-08.cif'

#=======================================================================
data_(I)
_database_code_depnum_ccdc_archive 'CCDC 692181'
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H16 Cu6 O20 P4, 7(H2 O1)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H30 Cu6 O27 P4'
_chemical_formula_weight         1303.7
_chemical_melting_point          ?
_chemical_compound_source        'hydrothermal synthesis'
_chemical_absolute_configuration ad

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 65 2 2'
_symmetry_space_group_name_Hall  'P 65 2 ( 0 0 1 )'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,5/6+z
3 -y,-x,1/6-z
4 -y,x-y,2/3+z
5 x-y,-y,-z
6 -x,-y,1/2+z
7 x,x-y,5/6-z
8 -x+y,-x,1/3+z
9 y,x,2/3-z
10 y,-x+y,1/6+z
11 -x+y,y,1/2-z
12 -x,-x+y,1/3-z
_cell_length_a                   14.656(3)
_cell_length_b                   14.656(3)
_cell_length_c                   16.905(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3144.8(10)
_cell_formula_units_Z            3

_cell_measurement_reflns_used    100
_cell_measurement_theta_min      6.
_cell_measurement_theta_max      30.
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.0645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1926

_exptl_absorpt_coefficient_mu    3.238
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  0.843

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'Φ/Ω scan'

_diffrn_reflns_number            18435
_diffrn_reflns_theta_min         5.92
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             3051
_reflns_number_gt                1881
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_gt          0.0493
_refine_ls_R_factor_all          0.0972
_refine_ls_wR_factor_ref         0.0528
_refine_ls_goodness_of_fit_ref   1.56
_refine_ls_goodness_of_fit_gt    1.89
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3051
_refine_ls_number_parameters     171
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details friedel-pairs
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics    ?
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.11674(6) 0.43944(6) 0.19164(4) Uani 0.0316(4) 12 1 d . . . .
Cu2 Cu 0 0.16385(7) 0.166667 Uani 0.0304(4) 6 1 d . . . .
P P 0.23500(10) 0.31562(11) 0.16090(8) Uani 0.0220(6) 12 1 d . . . .
O1 O 0.2553(3) 0.3018(3) 0.2492(2) Uani 0.0250(17) 12 1 d . . . .
O2 O 0.2264(3) 0.4146(3) 0.1477(3) Uani 0.041(2) 12 1 d . . . .
O3 O 0.1381(3) 0.2170(3) 0.1302(2) Uani 0.0410(19) 12 1 d . . . .
O4 O 0.5011(3) 0.5478(3) -0.0775(2) Uani 0.0267(17) 12 1 d . . . .
O5 O 0.6009(3) 0.4729(3) -0.1032(2) Uani 0.0318(19) 12 1 d . . . .
O6 O 0.2903(4) 0.5805(8) 0.25 Uani 0.087(5) 6 1 d . . . 2
O7 O 0.3693(3) 0.6307(3) 0.083333 Uani 0.072(4) 6 1 d . . . 2
O8 O 0.1390(12) 0.1240(11) -0.0151(8) Uani 0.130(10) 12 0.5 d . . . 2
O9 O -0.0338(6) 0.0338(6) 0.083333 Uani 0.241(11) 6 1 d . . . 2
C1 C 0.3428(4) 0.3222(4) 0.1021(3) Uani 0.019(2) 12 1 d . . . .
C2 C 0.3925(4) 0.3971(3) 0.0418(3) Uani 0.022(2) 12 1 d . . . .
C3 C 0.4700(4) 0.3951(4) -0.0042(3) Uani 0.018(2) 12 1 d . . . .
C4 C 0.4978(5) 0.3169(4) 0.0094(3) Uani 0.030(3) 12 1 d . . . .
C5 C 0.4506(5) 0.2454(5) 0.0694(4) Uani 0.035(3) 12 1 d . . . .
C6 C 0.3729(5) 0.2472(5) 0.1165(4) Uani 0.033(3) 12 1 d . . . .
C7 C 0.5276(4) 0.4776(4) -0.0672(3) Uani 0.021(2) 12 1 d . . . .
H2 H 0.3778(3) 0.4423 0.0351(5) Uiso 0.05(2) 12 1 d . . . .
H4 H 0.542(4) 0.316(4) -0.012(3) Uiso 0.018(14) 12 1 d . . . .
H5 H 0.477(5) 0.213(4) 0.090(4) Uiso 0.037(18) 12 1 d . . . .
H6 H 0.352(5) 0.211(5) 0.156(4) Uiso 0.05(2) 12 1 d . . . .


#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 11_555 2.013(4) yes
Cu1 O2 . . 1.963(5) yes
Cu1 O4 . 8_565 1.971(6) yes
Cu1 O5 . 5_565 1.924(4) yes
Cu1 O6 . . 2.542(5) yes
Cu2 O1 . 2_554 2.280(5) yes
Cu2 O1 . 11_555 2.280(4) yes
Cu2 O3 . . 1.873(4) yes
Cu2 O3 . 12_555 1.873(4) yes
Cu2 O9 . . 2.218(7) yes
Cu2 O9 . 10_555 2.218(11) yes
P O1 . . 1.555(4) yes
P O2 . . 1.534(5) yes
P O3 . . 1.524(3) yes
P C1 . . 1.828(6) yes
O1 O3 . . 2.531(5) yes
O2 O3 . . 2.530(6) yes
O4 O5 . . 2.267(8) yes
O4 C7 . . 1.280(9) yes
O5 C7 . . 1.266(8) yes
C1 C2 . . 1.405(7) yes
C1 C6 . . 1.395(11) yes
C2 C3 . . 1.389(9) yes
C2 H2 . . 0.800(7) yes
C3 C4 . . 1.414(10) yes
C3 C7 . . 1.513(7) yes
C4 C5 . . 1.371(8) yes
C4 H4 . . 0.75(6) yes
C5 C6 . . 1.401(11) yes
C5 H5 . . 0.82(8) yes
C6 H6 . . 0.81(7) yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O2 11_555 . . 93.3(2) yes
O1 Cu1 O4 11_555 . 8_565 92.9(2) yes
O1 Cu1 O5 11_555 . 5_565 152.30(17) yes
O1 Cu1 O6 11_555 . . 115.1(2) yes
O2 Cu1 O4 . . 8_565 161.10(18) yes
O2 Cu1 O5 . . 5_565 91.4(2) yes
O2 Cu1 O6 . . . 73.6(2) yes
O4 Cu1 O5 8_565 . 5_565 91.3(2) yes
O4 Cu1 O6 8_565 . . 87.6(2) yes
O5 Cu1 O6 5_565 . . 92.4(2) yes
O1 Cu2 O1 2_554 . 11_555 84.98(17) yes
O1 Cu2 O3 2_554 . . 97.40(19) yes
O1 Cu2 O3 2_554 . 12_555 93.1(2) yes
O1 Cu2 O9 2_554 . . 96.0(2) yes
O1 Cu2 O9 2_554 . 10_555 176.1(2) yes
O1 Cu2 O1 11_555 . 2_554 84.98(17) yes
O1 Cu2 O3 11_555 . . 93.14(18) yes
O1 Cu2 O3 11_555 . 12_555 97.4(2) yes
O1 Cu2 O9 11_555 . . 176.1(3) yes
O1 Cu2 O9 11_555 . 10_555 96.0(2) yes
O3 Cu2 O3 . . 12_555 165.7(3) yes
O3 Cu2 O9 . . . 83.0(2) yes
O3 Cu2 O9 . . 10_555 86.3(2) yes
O3 Cu2 O3 12_555 . . 165.7(3) yes
O3 Cu2 O9 12_555 . . 86.3(2) yes
O3 Cu2 O9 12_555 . 10_555 83.0(3) yes
O9 Cu2 O9 . . 10_555 83.2(3) yes
O9 Cu2 O9 10_555 . . 83.2(3) yes
O1 P O2 . . . 112.0(3) yes
O1 P O3 . . . 110.60(19) yes
O1 P C1 . . . 108.2(3) yes
O2 P O3 . . . 111.7(3) yes
O2 P C1 . . . 110.4(3) yes
O3 P C1 . . . 103.7(2) yes
Cu1 O1 Cu2 11_555 . 10_555 110.80(15) yes
Cu1 O1 P 11_555 . . 112.1(2) yes
Cu2 O1 P 10_555 . . 130.42(18) yes
Cu1 O2 P . . . 125.6(2) yes
Cu2 O3 P . . . 125.7(3) yes
Cu1 O4 C7 4_664 . . 133.1(4) yes
Cu1 O5 C7 5_665 . . 124.3(4) yes
Cu1 O6 Cu1 . . 11_555 90.4(3) yes
Cu2 O9 Cu2 . . 2_554 113.1(5) yes
Cu2 O9 Cu2 2_554 . . 113.1(5) yes
P C1 C2 . . . 122.2(5) yes
P C1 C6 . . . 118.0(4) yes
C2 C1 C6 . . . 119.8(6) yes
C1 C2 C3 . . . 120.0(6) yes
C1 C2 H2 . . . 120.0(8) yes
C3 C2 H2 . . . 120.0(7) yes
C2 C3 C4 . . . 119.7(5) yes
C2 C3 C7 . . . 120.8(6) yes
C4 C3 C7 . . . 119.4(5) yes
C3 C4 C5 . . . 120.0(7) yes
C3 C4 H4 . . . 123(4) yes
C5 C4 H4 . . . 117(5) yes
C4 C5 C6 . . . 120.7(8) yes
C4 C5 H5 . . . 123(4) yes
C6 C5 H5 . . . 113(5) yes
C1 C6 C5 . . . 119.7(6) yes
C1 C6 H6 . . . 120(6) yes
C5 C6 H6 . . . 120(6) yes
O4 C7 O5 . . . 125.8(5) yes
O4 C7 C3 . . . 117.8(5) yes
O5 C7 C3 . . . 116.4(6) yes
O5 C7 C4 . . . 87.2(4) yes

