#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:49:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/92/1549263.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_1549263
loop_
_publ_author_name
'Mon, Marta'
'Bruno, Rosaria'
'Ferrando-Soria, Jesús'
'Bartella, Lucia'
'Di Donna, Leonardo'
'Talia, Marianna'
'Lappano, Rosamaria'
'Maggiolini, Marcello'
'Armentano, Donatella'
'Pardo, Emilio'
_publ_section_title
;
 Crystallographic snapshots of host--guest interactions in
 drugs@metal--organic frameworks: towards mimicking molecular recognition
 processes
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              683
_journal_paper_doi               10.1039/C8MH00302E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C48.4 H80.2 Ca Cu6 N11 O37.6'
_chemical_formula_weight         1839.15
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-14 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.9504(13)
_cell_length_b                   17.9504(13)
_cell_length_c                   12.5603(11)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.27
_cell_volume                     3504.9(5)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.731
_diffrn_reflns_theta_min         1.310
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       hexagonal-prisms
_exptl_crystal_F_000             1885
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.373
_refine_ls_abs_structure_details
;
 Flack x determined using 1971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.072(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.305
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1464P)²+13.7824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2052
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                4591
_reflns_number_total             5438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8mh00302e2.cif
_cod_data_source_block           ser17b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__diffrn_source' replaced with '_diffrn_source'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 1549262--1549266.cif.
;
_cod_original_cell_volume        3504.9(6)
_cod_original_formula_sum        'C48.40 H80.20 Ca Cu6 N11 O37.60'
_cod_database_code               1549263
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.44171(7) 0.86126(7) 0.51713(12) 0.0219(3) Uani 1 1 d . . .
Cu2 Cu 0.13968(7) 0.58678(7) 0.25259(12) 0.0205(3) Uani 1 1 d . . .
Ca1 Ca 0.3333 0.6667 0.3860(4) 0.0122(4) Uani 1 3 d S T P
O1 O 0.3222(4) 0.7603(4) 0.5249(7) 0.0229(14) Uani 1 1 d . . .
O4 O 0.2385(4) 0.5635(4) 0.2462(7) 0.0228(14) Uani 1 1 d . . .
O2 O 0.5499(4) 0.9784(4) 0.5303(7) 0.0257(17) Uani 1 1 d . . .
O1HH O 0.4638(3) 0.8194(3) 0.3865(8) 0.0193(9) Uani 1 1 d . . .
O6 O 0.0227(4) 0.5786(5) 0.2418(8) 0.0288(17) Uani 1 1 d . . .
O5 O 0.2012(5) 0.7116(6) 0.1539(9) 0.041(2) Uani 1 1 d . . .
N1 N 0.3990(6) 0.9015(5) 0.6331(8) 0.0269(19) Uani 1 1 d . . .
N2 N 0.0980(6) 0.5077(7) 0.1354(8) 0.030(2) Uani 1 1 d . . .
C4 C 0.2316(7) 0.5130(8) 0.1700(11) 0.032(3) Uani 1 1 d . . .
C1 C 0.2742(7) 0.7613(7) 0.5997(10) 0.028(2) Uani 1 1 d . . .
C2 C 0.3116(8) 0.8467(9) 0.6682(13) 0.045(3) Uani 1 1 d . . .
H2A H 0.3113 0.8327 0.7452 0.054 Uiso 1 1 calc R U .
C5 C 0.1561(7) 0.4797(9) 0.0939(10) 0.035(3) Uani 1 1 d D . .
H5A H 0.1265 0.4157 0.0867 0.042 Uiso 1 1 calc R U .
C6 C -0.0206(6) 0.5251(7) 0.1674(10) 0.024(2) Uani 1 1 d . . .
O3 O 0.2017(5) 0.7037(6) 0.6201(8) 0.038(2) Uani 1 1 d . . .
C3 C 0.5396(7) 1.0205(7) 0.6041(9) 0.025(2) Uani 1 1 d . . .
O1H O 0.2499(12) 0.9130(11) 0.5432(17) 0.120(7) Uani 1 1 d D U .
C1H C 0.2527(8) 0.8874(9) 0.6506(17) 0.098(9) Uani 1 1 d D U .
C2H C 0.1941(14) 0.529(2) -0.0230(11) 0.206(18) Uani 1 1 d D U .
O2H O 0.187(4) 0.523(4) -0.1386(17) 0.55(4) Uani 1 1 d D U .
O1W O 0.075(2) 0.460(4) 0.400(4) 0.38(3) Uani 1 1 d . U .
O2W O 0.1768(11) 0.8049(9) 0.383(2) 0.119(5) Uani 1 1 d . . .
O3W O 0.0032(9) 0.3211(13) -0.1002(18) 0.134(8) Uani 1 1 d . . .
C5L C 0.073(2) 0.7395(19) -0.1002(19) 0.079(11) Uani 0.2667 1 d DG U P
C6L C 0.089(2) 0.702(2) -0.1876(15) 0.065(10) Uani 0.2667 1 d DG U P
C1L C 0.1181(18) 0.6439(16) -0.172(2) 0.041(7) Uani 0.2667 1 d DG U P
C2L C 0.131(2) 0.6237(18) -0.070(3) 0.071(11) Uani 0.2667 1 d DG U P
C3L C 0.116(2) 0.6613(18) 0.0173(18) 0.074(11) Uani 0.2667 1 d G U P
C4L C 0.0867(16) 0.7193(15) 0.0022(16) 0.026(6) Uani 0.2667 1 d DG U P
C10L C 0.119(5) 0.838(2) -0.120(2) 0.24(5) Uani 0.2667 1 d D U P
C9L C 0.190(3) 0.904(2) -0.051(4) 0.24(5) Uani 0.2667 1 d D U P
C7L C 0.101(3) 0.787(2) 0.088(2) 0.23(5) Uani 0.2667 1 d D U P
C8L C 0.120(3) 0.875(2) 0.041(3) 0.25(5) Uani 0.2667 1 d D U P
C12L C 0.090(3) 0.865(3) 0.277(3) 0.094 Uiso 0.2667 1 d D U P
C11L C 0.098(5) 0.798(4) 0.208(2) 0.750 Uiso 0.2667 1 d D U P
C14L C 0.068(4) 0.912(4) 0.089(4) 0.162 Uiso 0.2667 1 d D U P
C13L C 0.040(3) 0.891(2) 0.200(3) 0.237 Uiso 0.2667 1 d D U P
C16L C 0.0000 1.0000 0.136(6) 0.313 Uiso 0.8 3 d DS U P
C17L C 0.024(5) 0.960(4) 0.044(5) 0.176 Uiso 0.2667 1 d D U P
C15L C 0.039(3) 0.971(3) 0.241(5) 0.227 Uiso 0.2667 1 d D U P
C1M C -0.052(3) 0.825(2) 0.215(5) 0.25(9) Uani 0.2667 1 d D U P
O1L O 0.133(3) 0.608(3) -0.256(3) 0.424 Uiso 0.2667 1 d D U P
O1M O -0.002(7) 0.976(6) 0.333(5) 0.43(9) Uani 0.2667 1 d D U P
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'
Ca Ca 0.2262 0.3064 '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
O1HH Cu1 N1 168.1(4) . .
O1HH Cu1 O1 91.4(3) . .
N1 Cu1 O1 81.8(3) . .
O1HH Cu1 O2 101.3(3) . .
N1 Cu1 O2 84.6(3) . .
O1 Cu1 O2 165.7(3) . .
O1HH Cu1 O3 92.8(3) . 3_565
N1 Cu1 O3 97.5(4) . 3_565
O1 Cu1 O3 94.7(3) . 3_565
O2 Cu1 O3 91.2(3) . 3_565
O1HH Cu1 Ca1 47.19(15) . .
N1 Cu1 Ca1 127.3(3) . .
O1 Cu1 Ca1 45.6(2) . .
O2 Cu1 Ca1 148.1(2) . .
O3 Cu1 Ca1 86.4(2) 3_565 .
N2 Cu2 O1HH 167.0(4) . 2_665
N2 Cu2 O4 82.7(3) . .
O1HH Cu2 O4 90.4(3) 2_665 .
N2 Cu2 O6 83.7(4) . .
O1HH Cu2 O6 101.6(3) 2_665 .
O4 Cu2 O6 164.8(3) . .
N2 Cu2 O5 97.3(5) . .
O1HH Cu2 O5 94.5(3) 2_665 .
O4 Cu2 O5 97.8(3) . .
O6 Cu2 O5 90.6(3) . .
N2 Cu2 Ca1 128.1(3) . .
O1HH Cu2 Ca1 46.92(16) 2_665 .
O4 Cu2 Ca1 45.5(2) . .
O6 Cu2 Ca1 148.1(2) . .
O5 Cu2 Ca1 87.9(2) . .
O1 Ca1 O1 76.6(3) . 2_665
O1 Ca1 O1 76.6(3) . 3_565
O1 Ca1 O1 76.6(3) 2_665 3_565
O1 Ca1 O4 88.88(17) . 3_565
O1 Ca1 O4 139.1(2) 2_665 3_565
O1 Ca1 O4 137.2(2) 3_565 3_565
O1 Ca1 O4 137.2(2) . .
O1 Ca1 O4 88.88(17) 2_665 .
O1 Ca1 O4 139.1(2) 3_565 .
O4 Ca1 O4 76.2(3) 3_565 .
O1 Ca1 O4 139.1(2) . 2_665
O1 Ca1 O4 137.2(2) 2_665 2_665
O1 Ca1 O4 88.88(17) 3_565 2_665
O4 Ca1 O4 76.2(3) 3_565 2_665
O4 Ca1 O4 76.2(3) . 2_665
O1 Ca1 O1HH 70.4(2) . 2_665
O1 Ca1 O1HH 67.5(2) 2_665 2_665
O1 Ca1 O1HH 135.6(3) 3_565 2_665
O4 Ca1 O1HH 71.6(2) 3_565 2_665
O4 Ca1 O1HH 66.9(2) . 2_665
O4 Ca1 O1HH 135.4(3) 2_665 2_665
O1 Ca1 O1HH 67.5(2) . .
O1 Ca1 O1HH 135.6(3) 2_665 .
O1 Ca1 O1HH 70.4(2) 3_565 .
O4 Ca1 O1HH 66.9(2) 3_565 .
O4 Ca1 O1HH 135.4(3) . .
O4 Ca1 O1HH 71.6(2) 2_665 .
O1HH Ca1 O1HH 120.000(3) 2_665 .
O1 Ca1 O1HH 135.6(3) . 3_565
O1 Ca1 O1HH 70.4(2) 2_665 3_565
O1 Ca1 O1HH 67.5(2) 3_565 3_565
O4 Ca1 O1HH 135.4(3) 3_565 3_565
O4 Ca1 O1HH 71.6(2) . 3_565
O4 Ca1 O1HH 66.9(2) 2_665 3_565
O1HH Ca1 O1HH 120.000(5) 2_665 3_565
O1HH Ca1 O1HH 119.999(4) . 3_565
O1 Ca1 Cu1 34.92(15) . .
O1 Ca1 Cu1 104.8(2) 2_665 .
O1 Ca1 Cu1 64.21(16) 3_565 .
O4 Ca1 Cu1 80.87(17) 3_565 .
O4 Ca1 Cu1 156.19(18) . .
O4 Ca1 Cu1 104.43(15) 2_665 .
O1HH Ca1 Cu1 100.05(15) 2_665 .
O1HH Ca1 Cu1 33.44(19) . .
O1HH Ca1 Cu1 131.06(18) 3_565 .
O1 Ca1 Cu1 64.21(16) . 2_665
O1 Ca1 Cu1 34.92(15) 2_665 2_665
O1 Ca1 Cu1 104.8(2) 3_565 2_665
O4 Ca1 Cu1 104.43(15) 3_565 2_665
O4 Ca1 Cu1 80.87(17) . 2_665
O4 Ca1 Cu1 156.19(18) 2_665 2_665
O1HH Ca1 Cu1 33.44(19) 2_665 2_665
O1HH Ca1 Cu1 131.06(18) . 2_665
O1HH Ca1 Cu1 100.05(15) 3_565 2_665
Cu1 Ca1 Cu1 99.10(9) . 2_665
O1 Ca1 Cu1 104.8(2) . 3_565
O1 Ca1 Cu1 64.21(16) 2_665 3_565
O1 Ca1 Cu1 34.92(15) 3_565 3_565
O4 Ca1 Cu1 156.19(18) 3_565 3_565
O4 Ca1 Cu1 104.43(15) . 3_565
O4 Ca1 Cu1 80.87(17) 2_665 3_565
O1HH Ca1 Cu1 131.06(18) 2_665 3_565
O1HH Ca1 Cu1 100.05(15) . 3_565
O1HH Ca1 Cu1 33.44(19) 3_565 3_565
Cu1 Ca1 Cu1 99.10(9) . 3_565
Cu1 Ca1 Cu1 99.10(9) 2_665 3_565
C1 O1 Cu1 116.5(6) . .
C1 O1 Ca1 143.3(6) . .
Cu1 O1 Ca1 99.5(3) . .
C4 O4 Cu2 113.1(6) . .
C4 O4 Ca1 146.8(6) . .
Cu2 O4 Ca1 99.4(3) . .
C3 O2 Cu1 109.1(6) . .
Cu1 O1HH Cu2 119.7(2) . 3_565
Cu1 O1HH Ca1 99.4(3) . .
Cu2 O1HH Ca1 100.0(3) 3_565 .
C6 O6 Cu2 108.6(6) . .
C4 O5 Cu2 119.0(8) 3_565 .
C6 N1 C2 127.5(11) 6_665 .
C6 N1 Cu1 114.3(8) 6_665 .
C2 N1 Cu1 118.2(8) . .
C3 N2 C5 126.0(10) 5_454 .
C3 N2 Cu2 117.3(8) 5_454 .
C5 N2 Cu2 116.6(7) . .
O4 C4 O5 122.1(10) . 2_665
O4 C4 C5 120.1(9) . .
O5 C4 C5 117.8(10) 2_665 .
O3 C1 O1 125.7(10) . .
O3 C1 C2 117.6(10) . .
O1 C1 C2 116.7(9) . .
N1 C2 C1H 113.3(12) . .
N1 C2 C1 106.5(10) . .
C1H C2 C1 108.4(11) . .
N2 C5 C4 106.8(9) . .
N2 C5 C2H 107.9(11) . .
C4 C5 C2H 107.3(10) . .
O6 C6 N1 128.2(11) . 5_454
O6 C6 C3 119.5(7) . 5_454
N1 C6 C3 112.2(8) 5_454 5_454
C1 O3 Cu1 119.9(7) . 2_665
O2 C3 N2 129.3(11) . 6_665
O2 C3 C6 119.8(7) . 6_665
N2 C3 C6 110.8(8) 6_665 6_665
O1H C1H C2 114.9(12) . .
O2H C2H C5 147(4) . .
C6L C5L C4L 120.0 . .
C6L C5L C10L 108(2) . .
C4L C5L C10L 112.8(16) . .
C1L C6L C5L 120.0 . .
O1L C1L C2L 120.0(9) . .
O1L C1L C6L 120.0(9) . .
C2L C1L C6L 120.0 . .
C1L C2L C3L 120.0 . .
C4L C3L C2L 120.0 . .
C3L C4L C5L 120.0 . .
C3L C4L C7L 121.1(19) . .
C5L C4L C7L 114.9(16) . .
C9L C10L C5L 123(2) . .
C10L C9L C8L 86.7(12) . .
C8L C7L C11L 104.5(16) . .
C8L C7L C4L 113.4(15) . .
C11L C7L C4L 142(2) . .
C9L C8L C14L 135(2) . .
C9L C8L C7L 110.2(17) . .
C14L C8L C7L 115(2) . .
C13L C12L C11L 100.7(11) . .
C7L C11L C12L 132.7(15) . .
C8L C14L C17L 134(2) . .
C8L C14L C13L 118.2(13) . .
C17L C14L C13L 107.1(12) . .
C12L C13L C15L 111(3) . .
C12L C13L C14L 120.0(14) . .
C15L C13L C14L 103.8(15) . .
C12L C13L C1M 104.8(13) . .
C15L C13L C1M 100.4(11) . .
C14L C13L C1M 115.1(16) . .
C15L C16L C15L 66(2) 2_675 .
C15L C16L C15L 66(2) 2_675 3_465
C15L C16L C15L 66(2) . 3_465
C15L C16L C17L 135(3) 2_675 3_465
C15L C16L C17L 150(3) . 3_465
C15L C16L C17L 101.1(12) 3_465 3_465
C15L C16L C17L 101.1(12) 2_675 2_675
C15L C16L C17L 135(3) . 2_675
C15L C16L C17L 150(3) 3_465 2_675
C17L C16L C17L 69(3) 3_465 2_675
C15L C16L C17L 150(3) 2_675 .
C15L C16L C17L 101.1(12) . .
C15L C16L C17L 135(3) 3_465 .
C17L C16L C17L 69(3) 3_465 .
C17L C16L C17L 69(3) 2_675 .
C17L C17L C17L 59.999(10) 3_465 2_675
C17L C17L C14L 149(4) 3_465 .
C17L C17L C14L 138(5) 2_675 .
C17L C17L C16L 55.7(13) 3_465 .
C17L C17L C16L 55.7(13) 2_675 .
C14L C17L C16L 108.6(12) . .
C15L C15L C15L 60.00(3) 2_675 3_465
C15L C15L O1M 69(3) 2_675 .
C15L C15L O1M 57(3) 3_465 .
C15L C15L C16L 57.1(12) 2_675 .
C15L C15L C16L 57.1(12) 3_465 .
O1M C15L C16L 109(2) . .
C15L C15L C13L 160.2(17) 2_675 .
C15L C15L C13L 114(4) 3_465 .
O1M C15L C13L 126.1(17) . .
C16L C15L C13L 103.4(12) . .
C15L C15L O1M 48(2) 2_675 2_675
C15L C15L O1M 65(3) 3_465 2_675
O1M C15L O1M 27(5) . 2_675
C16L C15L O1M 100(4) . 2_675
C13L C15L O1M 151(3) . 2_675
C15L O1M O1M 91(10) . 2_675
C15L O1M O1M 119(4) . 3_465
O1M O1M O1M 60.00(2) 2_675 3_465
C15L O1M C15L 75(2) . 3_465
O1M O1M C15L 101(6) 2_675 3_465
O1M O1M C15L 62(7) 3_465 3_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1HH 1.927(8) .
Cu1 N1 1.945(10) .
Cu1 O1 2.002(6) .
Cu1 O2 2.033(7) .
Cu1 O3 2.312(9) 3_565
Cu1 Ca1 3.450(2) .
Cu2 N2 1.918(9) .
Cu2 O1HH 1.917(9) 2_665
Cu2 O4 2.016(6) .
Cu2 O6 2.035(7) .
Cu2 O5 2.303(9) .
Cu2 Ca1 3.459(2) .
Ca1 O1 2.498(8) .
Ca1 O1 2.498(8) 2_665
Ca1 O1 2.498(8) 3_565
Ca1 O4 2.502(8) 3_565
Ca1 O4 2.502(8) .
Ca1 O4 2.502(8) 2_665
Ca1 O1HH 2.565(5) 2_665
Ca1 O1HH 2.565(5) .
Ca1 O1HH 2.565(5) 3_565
Ca1 Cu1 3.450(2) 2_665
Ca1 Cu1 3.450(2) 3_565
O1 C1 1.281(14) .
O4 C4 1.281(15) .
O2 C3 1.267(13) .
O1HH Cu2 1.917(9) 3_565
O6 C6 1.285(13) .
O5 C4 1.298(13) 3_565
N1 C6 1.319(13) 6_665
N1 C2 1.442(15) .
N2 C3 1.286(14) 5_454
N2 C5 1.461(13) .
C4 O5 1.298(13) 2_665
C4 C5 1.515(15) .
C1 O3 1.217(14) .
C1 C2 1.585(15) .
C2 C1H 1.57(2) .
C5 C2H 1.67(2) .
C6 N1 1.319(12) 5_454
C6 C3 1.546(11) 5_454
O3 Cu1 2.312(9) 2_665
C3 N2 1.286(14) 6_665
C3 C6 1.546(11) 6_665
O1H C1H 1.434(13) .
C2H O2H 1.458(14) .
C5L C6L 1.3900 .
C5L C4L 1.3900 .
C5L C10L 1.556(14) .
C6L C1L 1.3900 .
C1L O1L 1.328(9) .
C1L C2L 1.3900 .
C2L C3L 1.3900 .
C3L C4L 1.3900 .
C4L C7L 1.551(14) .
C10L C9L 1.514(13) .
C9L C8L 1.580(14) .
C7L C8L 1.558(12) .
C7L C11L 1.530(14) .
C8L C14L 1.526(12) .
C12L C13L 1.540(11) .
C12L C11L 1.537(12) .
C14L C17L 1.539(13) .
C14L C13L 1.466(12) .
C13L C15L 1.531(12) .
C13L C1M 1.488(14) .
C16L C15L 1.681(12) 2_675
C16L C15L 1.681(12) .
C16L C15L 1.681(12) 3_465
C16L C17L 1.535(11) 3_465
C16L C17L 1.535(11) 2_675
C16L C17L 1.535(11) .
C17L C17L 1.73(6) 3_465
C17L C17L 1.73(6) 2_675
C15L C15L 1.83(6) 2_675
C15L C15L 1.83(6) 3_465
C15L O1M 1.399(14) .
C15L O1M 1.58(9) 2_675
O1M O1M 0.71(13) 2_675
O1M O1M 0.71(13) 3_465
O1M C15L 1.58(9) 3_465
