#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:42:31 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063581.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_7063581
loop_
_publ_author_name
'Shukla, Vibhav'
'Aalam, Gulshitab'
'Ali, S. Wazed'
'Ahamd, Musheer'
'Haq, Nazrul'
'Siddiqui, Kafeel Ahmad'
_publ_section_title
;
 Ag@Ca-MOF composite: a dual-function material for luminescence detection
 and dose reliant photocatalytic breakdown of Bisphenol A
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1648
_journal_page_last               1662
_journal_paper_doi               10.1039/D4NJ04856C
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '0.25(C36 H52 Ca4 N12 O36), 3(H2 O)'
_chemical_formula_sum            'C9 H19 Ca N3 O12'
_chemical_formula_weight         401.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-08 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.741(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0666(6)
_cell_length_b                   6.85937(16)
_cell_length_c                   24.3990(6)
_cell_measurement_reflns_used    22810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9150
_cell_measurement_theta_min      1.9130
_cell_volume                     3358.07(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  29.00   0.50    0.50    --  -39.57  35.00 -81.00  138
  2  ω    -24.00  38.00   0.50    0.50    --  -39.57  11.00   0.00  124
  3  ω     23.00 108.00   0.50    0.50    --   39.57  35.00 -81.00  170
  4  ω     79.00 165.00   0.50    1.00    --   96.05  35.00 -81.00  172
  5  ω    102.00 166.00   0.50    1.00    --   96.05 111.00 -90.00  128
  6  ω    104.00 171.00   0.50    1.00    --   96.05  93.00-120.00  134
  7  ω     80.00 165.00   0.50    1.00    --   96.05  33.00   0.00  170
  8  ω    104.00 171.00   0.50    1.00    --   96.05  93.00 120.00  134
  9  ω     89.00 164.00   0.50    1.00    --   96.05 133.00 150.00  150
 10  ω     77.00 122.00   0.50    1.00    --   96.05  42.00  60.00   90
 11  ω     27.00  68.00   0.50    1.00    --   96.05 -59.00  60.00   82
 12  ω     27.00  68.00   0.50    1.00    --   96.05 -59.00   0.00   82
 13  ω     29.00  57.00   0.50    1.00    --   96.05 -50.00 -60.00   56
 14  ω     29.00  57.00   0.50    1.00    --   96.05 -50.00 -90.00   56
 15  ω     29.00  57.00   0.50    1.00    --   96.05 -50.00-120.00   56
 16  ω     29.00  57.00   0.50    1.00    --   96.05 -50.00-150.00   56
 17  ω     29.00  57.00   0.50    1.00    --   96.05 -50.00-180.00   56
 18  ω     27.00  68.00   0.50    1.00    --   96.05 -59.00-120.00   82
 19  ω     21.00 106.00   0.50    1.00    --   96.05 -93.00-180.00  170
 20  ω     29.00  57.00   0.50    1.00    --   96.05 -50.00 -30.00   56
 21  ω     25.00 127.00   0.50    1.00    --   96.05 -86.00  60.00  204
 22  ω     29.00  57.00   0.50    1.00    --   96.05 -50.00  90.00   56
 23  ω     29.00  57.00   0.50    1.00    --   96.05 -50.00 150.00   56
 24  ω     26.00  83.00   0.50    1.00    --   96.05 -68.00 150.00  114
 25  ω     18.00  79.00   0.50    0.50    --   39.57-104.00 120.00  122
 26  ω     18.00  79.00   0.50    0.50    --   39.57-104.00 -60.00  122
 27  ω     26.00  83.00   0.50    1.00    --   96.05 -68.00-150.00  114
 28  ω     26.00  83.00   0.50    1.00    --   96.05 -68.00-180.00  114
 29  ω     75.00 164.00   0.50    1.00    --   96.05  50.00-150.00  178
 30  ω     18.00 107.00   0.50    0.50    --   39.57  54.00  30.00  178
 31  ω     62.00 146.00   0.50    1.00    --   96.05 178.00 150.00  168
 32  ω     12.00 109.00   0.50    0.50    --   39.57  77.00 -90.00  194
 33  ω     18.00 107.00   0.50    0.50    --   39.57  54.00-180.00  178
 34  ω     12.00 109.00   0.50    0.50    --   39.57  77.00-150.00  194
 35  ω     12.00 109.00   0.50    0.50    --   39.57  77.00 -30.00  194
 36  ω     12.00 109.00   0.50    0.50    --   39.57  77.00  30.00  194
 37  ω     12.00 109.00   0.50    0.50    --   39.57  77.00 -60.00  194
 38  ω    -29.00  40.00   0.50    0.50    --   39.57 -35.00 121.00  138
 39  ω    -30.00  37.00   0.50    0.50    --   39.57 -32.00  60.00  134
 40  ω    -37.00  24.00   0.50    0.50    --   39.57 -11.00 -60.00  122
 41  ω    -37.00  24.00   0.50    0.50    --   39.57 -11.00   0.00  122
 42  ω    -48.00  28.00   0.50    0.50    --  -39.57  43.00  60.00  152
 43  ω    -40.00 -14.00   0.50    1.00    --  -82.50  35.00 -81.00   52
 44  ω    -47.00 -14.00   0.50    1.00    --  -82.50  42.00-150.00   66
 45  ω    -57.00 -15.00   0.50    1.00    --  -82.50  50.00-120.00   84
 46  ω    -47.00 -14.00   0.50    1.00    --  -82.50  42.00 -60.00   66
 47  ω    -47.00 -14.00   0.50    1.00    --  -82.50  42.00  30.00   66
 48  ω    -64.00  30.00   0.50    0.50    --  -39.57  65.00 -60.00  188
 49  ω    -68.00 -13.00   0.50    1.00    --  -82.50  59.00 120.00  110
 50  ω   -108.00 -23.00   0.50    0.50    --  -39.57 -35.00 121.00  170
 51  ω   -108.00 -15.00   0.50    0.50    --  -39.57 -65.00  30.00  186
 52  ω   -109.00 -11.00   0.50    0.50    --  -39.57 -77.00   0.00  196
 53  ω   -109.00 -11.00   0.50    0.50    --  -39.57 -77.00  90.00  196
 54  ω   -109.00 -11.00   0.50    0.50    --  -39.57 -77.00 120.00  196
 55  ω   -151.00 -66.00   0.50    1.00    --  -82.50 -35.00 121.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0058152000
_diffrn_orient_matrix_UB_12      -0.0951110000
_diffrn_orient_matrix_UB_13      0.0554704000
_diffrn_orient_matrix_UB_21      -0.0750123000
_diffrn_orient_matrix_UB_22      -0.0336275000
_diffrn_orient_matrix_UB_23      -0.0293567000
_diffrn_orient_matrix_UB_31      0.0153183000
_diffrn_orient_matrix_UB_32      -0.2006113000
_diffrn_orient_matrix_UB_33      -0.0213962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36339
_diffrn_reflns_theta_full        68.1071
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5875
_exptl_crystal_description       block
_exptl_crystal_F_000             1690.0598
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.4043
_refine_diff_density_min         -0.5307
_refine_diff_density_rms         0.0666
_refine_ls_d_res_high            0.8308
_refine_ls_d_res_low             18.1710
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0353
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0051
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0711P)²+0.7952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -25
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -15
_reflns_number_gt                5397
_reflns_number_total             6092
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj04856c2.cif
_cod_data_source_block           HD37
_cod_depositor_comments          'Adding full bibliography for 7063581.cif.'
_cod_original_cell_volume        3358.08(16)
_cod_database_code               7063581
_chemical_oxdiff_formula         'C H N O Cd'
_diffrn_oxdiff_digest_frames
;
018f3265fb84c323135f673b1073546e9b000299f2e
;
_diffrn_oxdiff_digest_hkl
;
01f9fdb99e18440145a726ac736c58304d70d5
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H23a-O23
 0.9 with sigma of 0.02
 H8b-O8
 0.9 with sigma of 0.02
3.a Free rotating group:
 O20(H20a,H20b), O21(H21a,H21b)
3.b Rotating group:
 O17(H17a,H17b), O9(H9a,H9b)
3.c Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b), C16(H16a,H16b), C17(H17c,H17d), C2(H2a,H2b),
 C3(H3a,H3b), C7(H7a,H7b), C8(H8c,H8d)
3.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.133
_oxdiff_exptl_absorpt_empirical_full_min 0.492
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,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_refinement_flags_posn
Ca1 Ca 0.053554(13) 1.25436(4) 0.510232(12) 0.01866(12) Uani 1.000000 .
O10 O 0.46870(6) 0.73572(19) 0.89552(5) 0.0351(3) Uani 1.000000 .
O11 O 0.36409(6) 0.78927(18) 0.88882(5) 0.0304(3) Uani 1.000000 .
O12 O 0.45978(5) 0.6606(2) 0.70196(5) 0.0394(3) Uani 1.000000 .
O13 O 0.30729(6) 0.8754(2) 0.54019(5) 0.0391(3) Uani 1.000000 .
O14 O 0.24888(6) 0.7938(2) 0.70359(6) 0.0405(3) Uani 1.000000 .
O15 O 0.05789(5) 0.60086(17) 0.51557(5) 0.0309(3) Uani 1.000000 .
O16 O 0.07130(5) 0.91756(16) 0.52126(5) 0.0279(3) Uani 1.000000 .
O17 O 0.15536(6) 1.2827(2) 0.48576(6) 0.0413(3) Uani 1.000000 .
H17a H 0.1761(4) 1.3845(14) 0.5014(6) 0.0620(5) Uiso 1.000000 GR
H17b H 0.14617(6) 1.303(3) 0.44983(13) 0.0620(5) Uiso 1.000000 GR
O18 O 0.01867(8) 1.1616(3) 0.41071(6) 0.0535(4) Uani 1.000000 .
N4 N 0.35483(6) 0.7236(2) 0.70488(6) 0.0274(3) Uani 1.000000 .
N5 N 0.38367(7) 0.7719(2) 0.62144(6) 0.0264(3) Uani 1.000000 .
H5 H 0.41333(7) 0.7707(2) 0.60381(6) 0.0317(4) Uiso 1.000000 R
N6 N 0.27520(6) 0.8369(2) 0.62071(5) 0.0237(3) Uani 1.000000 .
C10 C 0.41058(8) 0.7865(2) 0.86720(7) 0.0262(4) Uani 1.000000 .
C11 C 0.39624(9) 0.8448(3) 0.80433(6) 0.0345(4) Uani 1.000000 .
H11a H 0.36201(9) 0.9447(3) 0.79457(6) 0.0414(5) Uiso 1.000000 R
H11b H 0.43623(9) 0.8980(3) 0.79827(6) 0.0414(5) Uiso 1.000000 R
C12 C 0.37304(8) 0.6677(3) 0.76592(6) 0.0306(4) Uani 1.000000 .
H12a H 0.33482(8) 0.6096(3) 0.77393(6) 0.0368(4) Uiso 1.000000 R
H12b H 0.40840(8) 0.5713(3) 0.77416(6) 0.0368(4) Uiso 1.000000 R
C13 C 0.40355(7) 0.7158(3) 0.67773(7) 0.0268(4) Uani 1.000000 .
C14 C 0.32083(7) 0.8300(2) 0.59044(6) 0.0253(3) Uani 1.000000 .
C15 C 0.28986(8) 0.7855(3) 0.67803(7) 0.0260(4) Uani 1.000000 .
C16 C 0.20580(7) 0.8921(2) 0.58919(6) 0.0261(3) Uani 1.000000 .
H16a H 0.18539(7) 0.9544(2) 0.61532(6) 0.0313(4) Uiso 1.000000 R
H16b H 0.20557(7) 0.9842(2) 0.55897(6) 0.0313(4) Uiso 1.000000 R
C17 C 0.16646(8) 0.7132(3) 0.56330(8) 0.0332(4) Uani 1.000000 .
H17c H 0.18731(8) 0.6537(3) 0.53705(8) 0.0398(5) Uiso 1.000000 R
H17d H 0.16906(8) 0.6203(3) 0.59389(8) 0.0398(5) Uiso 1.000000 R
C18 C 0.09405(8) 0.7493(2) 0.53131(7) 0.0215(3) Uani 1.000000 .
H18a H 0.0063(14) 1.040(5) 0.4045(11) 0.088(9) Uiso 1.000000 .
H18b H 0.0391(15) 1.190(6) 0.3894(14) 0.127(14) Uiso 1.000000 .
Ca2 Ca 0.303163(13) 0.22084(5) 0.260663(12) 0.01892(12) Uani 1.000000 .
O1 O 0.71886(6) 0.74732(19) 0.64564(5) 0.0347(3) Uani 1.000000 .
O2 O 0.61262(6) 0.75876(17) 0.63727(5) 0.0316(3) Uani 1.000000 .
O3 O 0.70980(5) 0.6160(2) 0.45270(5) 0.0390(3) Uani 1.000000 .
O4 O 0.55798(6) 0.8289(2) 0.29018(5) 0.0392(3) Uani 1.000000 .
O5 O 0.49783(6) 0.7430(2) 0.45262(6) 0.0396(3) Uani 1.000000 .
O6 O 0.32055(5) 0.87870(17) 0.27465(5) 0.0305(3) Uani 1.000000 .
O7 O 0.30711(5) 0.56435(17) 0.25991(4) 0.0264(3) Uani 1.000000 .
O8 O 0.40646(7) 0.2389(2) 0.23823(7) 0.0411(4) Uani 1.000000 D
O9 O 0.27003(7) 0.1403(2) 0.16053(5) 0.0514(4) Uani 1.000000 .
H9a H 0.2618(9) 0.0189(6) 0.15642(7) 0.0771(6) Uiso 1.000000 GR
H9b H 0.3028(3) 0.157(3) 0.1476(2) 0.0771(6) Uiso 1.000000 GR
N1 N 0.60437(6) 0.6775(2) 0.45489(5) 0.0269(3) Uani 1.000000 .
N2 N 0.63372(7) 0.7227(2) 0.37154(6) 0.0263(3) Uani 1.000000 .
H2 H 0.66332(7) 0.7188(2) 0.35386(6) 0.0316(4) Uiso 1.000000 R
N3 N 0.52492(6) 0.7878(2) 0.37017(5) 0.0251(3) Uani 1.000000 .
C1 C 0.65908(8) 0.7714(2) 0.61604(7) 0.0251(4) Uani 1.000000 .
C2 C 0.64340(9) 0.8168(3) 0.55218(7) 0.0344(4) Uani 1.000000 .
H2a H 0.60759(9) 0.9116(3) 0.54088(7) 0.0413(5) Uiso 1.000000 R
H2b H 0.68237(9) 0.8727(3) 0.54494(7) 0.0413(5) Uiso 1.000000 R
C3 C 0.62288(8) 0.6319(3) 0.51670(6) 0.0307(4) Uani 1.000000 .
H3a H 0.58534(8) 0.5723(3) 0.52544(6) 0.0369(4) Uiso 1.000000 R
H3b H 0.65953(8) 0.5397(3) 0.52658(6) 0.0369(4) Uiso 1.000000 R
C4 C 0.65348(7) 0.6694(2) 0.42811(6) 0.0260(3) Uani 1.000000 .
C5 C 0.57088(7) 0.7819(2) 0.34029(7) 0.0255(3) Uani 1.000000 .
C6 C 0.53919(8) 0.7361(2) 0.42743(7) 0.0255(4) Uani 1.000000 .
C7 C 0.45576(7) 0.8452(2) 0.33873(6) 0.0268(3) Uani 1.000000 .
H7a H 0.43527(7) 0.9050(2) 0.36519(6) 0.0321(4) Uiso 1.000000 R
H7b H 0.45604(7) 0.9403(2) 0.30938(6) 0.0321(4) Uiso 1.000000 R
C8 C 0.41568(7) 0.6690(3) 0.31098(8) 0.0319(4) Uani 1.000000 .
H8c H 0.43602(7) 0.6132(3) 0.28385(8) 0.0383(5) Uiso 1.000000 R
H8d H 0.41816(7) 0.5721(3) 0.34052(8) 0.0383(5) Uiso 1.000000 R
C9 C 0.34342(7) 0.7099(2) 0.27991(7) 0.0216(3) Uani 1.000000 .
H8a H 0.4010(12) 0.222(4) 0.2053(11) 0.077(9) Uiso 1.000000 .
H8b H 0.4365(19) 0.319(6) 0.2597(18) 0.27(3) Uiso 1.000000 D
O19 O 0.04801(9) 1.2918(3) 0.31505(7) 0.0577(4) Uani 1.000000 .
H19a H 0.0143(17) 1.294(5) 0.2794(16) 0.102(11) Uiso 1.000000 .
H19b H 0.0559(19) 1.424(6) 0.3312(17) 0.150(16) Uiso 1.000000 .
O20 O 0.73230(6) 0.6941(3) 0.32054(6) 0.0492(4) Uani 1.000000 .
H20a H 0.7722(4) 0.695(4) 0.3427(7) 0.0738(6) Uiso 1.000000 G
H20b H 0.7322(11) 0.703(4) 0.2858(3) 0.0738(6) Uiso 1.000000 G
O21 O 0.48103(7) 0.7525(3) 0.56919(6) 0.0522(4) Uani 1.000000 .
H21a H 0.5207(4) 0.753(4) 0.5920(7) 0.0783(7) Uiso 1.000000 G
H21b H 0.4819(11) 0.756(4) 0.5346(3) 0.0783(7) Uiso 1.000000 G
O22 O 0.57908(8) 0.8521(3) 0.86881(7) 0.0593(5) Uani 1.000000 .
H22a H 0.6150(17) 0.810(5) 0.8977(15) 0.102(11) Uiso 1.000000 .
H22b H 0.5433(15) 0.805(5) 0.8812(13) 0.090(10) Uiso 1.000000 .
O23 O 0.79511(9) 1.2089(3) 0.56526(7) 0.0620(5) Uani 1.000000 D
H23a H 0.8003(19) 1.087(4) 0.5834(16) 0.146(16) Uiso 1.000000 D
H23b H 0.7627(16) 1.189(4) 0.5308(14) 0.082(9) Uiso 1.000000 .
O24 O 0.82871(8) 0.8543(3) 0.61705(6) 0.0579(4) Uani 1.000000 .
H24a H 0.7904(16) 0.825(5) 0.6276(13) 0.089(9) Uiso 1.000000 .
H24b H 0.8664(18) 0.818(6) 0.6498(16) 0.112(12) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ca 0.38153 1.31452 8.62660 7.38730 1.58990 1.02110 10.44210 0.65990 85.74840
178.43700 1.37510001659
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O11 Ca1 O10 51.49(4) 2_556 2_556 ?
O15 Ca1 O10 90.90(4) 1_565 2_556 ?
O15 Ca1 O10 79.77(4) 3_576 2_556 ?
O15 Ca1 O11 121.74(4) 3_576 2_556 ?
O15 Ca1 O11 81.39(4) 1_565 2_556 ?
O16 Ca1 O10 84.92(4) . 2_556 ?
O16 Ca1 O10 78.69(4) 3_576 2_556 ?
O16 Ca1 O11 86.79(4) . 2_556 ?
O16 Ca1 O11 128.02(4) 3_576 2_556 ?
O16 Ca1 O15 122.45(4) . 3_576 ?
O16 Ca1 O15 167.47(4) . 1_565 ?
O16 Ca1 O15 49.16(4) 3_576 3_576 ?
O16 Ca1 O15 117.24(3) 3_576 1_565 ?
O17 Ca1 O10 131.92(5) . 2_556 ?
O17 Ca1 O11 80.60(4) . 2_556 ?
O17 Ca1 O15 84.87(4) . 1_565 ?
O17 Ca1 O15 139.63(5) . 3_576 ?
O17 Ca1 O16 144.07(4) . 3_576 ?
O17 Ca1 O16 89.15(4) . . ?
O18 Ca1 O10 146.79(5) . 2_556 ?
O18 Ca1 O11 155.40(5) . 2_556 ?
O18 Ca1 O15 108.37(5) . 1_565 ?
O18 Ca1 O15 82.72(5) . 3_576 ?
O18 Ca1 O16 81.00(5) . . ?
O18 Ca1 O16 68.53(5) . 3_576 ?
O18 Ca1 O17 77.95(5) . . ?
C10 Ca1 O10 26.02(4) 2_556 2_556 ?
C10 Ca1 O11 25.81(4) 2_556 2_556 ?
C10 Ca1 O15 82.67(4) 2_556 1_565 ?
C10 Ca1 O15 99.48(4) 2_556 3_576 ?
C10 Ca1 O16 88.50(4) 2_556 . ?
C10 Ca1 O16 104.41(4) 2_556 3_576 ?
C10 Ca1 O17 106.38(5) 2_556 . ?
C10 Ca1 O18 168.64(6) 2_556 . ?
C18 Ca1 O10 80.90(4) 3_576 2_556 ?
C18 Ca1 O11 131.62(4) 3_576 2_556 ?
C18 Ca1 O15 92.63(4) 3_576 1_565 ?
C18 Ca1 O15 24.64(4) 3_576 3_576 ?
C18 Ca1 O16 24.80(4) 3_576 3_576 ?
C18 Ca1 O16 98.35(4) 3_576 . ?
C18 Ca1 O17 147.03(5) 3_576 . ?
C18 Ca1 O18 71.67(5) 3_576 . ?
C18 Ca1 C10 105.88(5) 3_576 2_556 ?
C10 O10 Ca1 93.87(10) . 2_546 ?
C10 O11 Ca1 90.93(9) . 2_546 ?
C18 O15 Ca1 146.44(10) . 1_545 ?
C18 O15 Ca1 101.19(9) . 3_576 ?
C18 O16 Ca1 86.32(9) . 3_576 ?
C18 O16 Ca1 167.20(10) . . ?
H17a O17 Ca1 109.4 . . ?
H17b O17 Ca1 109.3 . . ?
H17b O17 H17a 104.5 . . ?
H18a O18 Ca1 114.3(17) . . ?
H18b O18 Ca1 122(2) . . ?
H18b O18 H18a 109(3) . . ?
C13 N4 C12 118.19(13) . . ?
C15 N4 C12 118.16(13) . . ?
C15 N4 C13 123.63(13) . . ?
C13 N5 H5 117.01(9) . . ?
C14 N5 H5 117.01(8) . . ?
C14 N5 C13 125.97(13) . . ?
C15 N6 C14 123.73(13) . . ?
C16 N6 C14 118.03(12) . . ?
C16 N6 C15 118.15(12) . . ?
O10 C10 Ca1 60.11(8) . 2_546 ?
O11 C10 Ca1 63.26(8) . 2_546 ?
O11 C10 O10 122.06(15) . . ?
C11 C10 Ca1 168.70(12) . 2_546 ?
C11 C10 O10 119.14(15) . . ?
C11 C10 O11 118.80(15) . . ?
H11a C11 C10 109.71(10) . . ?
H11b C11 C10 109.71(9) . . ?
H11b C11 H11a 108.2 . . ?
C12 C11 C10 109.77(14) . . ?
C12 C11 H11a 109.71(9) . . ?
C12 C11 H11b 109.71(9) . . ?
C11 C12 N4 110.55(14) . . ?
H12a C12 N4 109.54(8) . . ?
H12a C12 C11 109.54(9) . . ?
H12b C12 N4 109.54(9) . . ?
H12b C12 C11 109.54(9) . . ?
H12b C12 H12a 108.1 . . ?
N4 C13 O12 122.46(15) . . ?
N5 C13 O12 122.27(15) . . ?
N5 C13 N4 115.27(14) . . ?
N5 C14 O13 121.60(14) . . ?
N6 C14 O13 123.02(14) . . ?
N6 C14 N5 115.36(13) . . ?
N4 C15 O14 121.69(15) . . ?
N6 C15 O14 122.32(15) . . ?
N6 C15 N4 116.00(13) . . ?
H16a C16 N6 109.70(7) . . ?
H16b C16 N6 109.70(8) . . ?
H16b C16 H16a 108.2 . . ?
C17 C16 N6 109.85(13) . . ?
C17 C16 H16a 109.70(9) . . ?
C17 C16 H16b 109.70(9) . . ?
H17c C17 C16 108.51(9) . . ?
H17d C17 C16 108.51(9) . . ?
H17d C17 H17c 107.5 . . ?
C18 C17 C16 115.05(14) . . ?
C18 C17 H17c 108.51(9) . . ?
C18 C17 H17d 108.51(9) . . ?
O15 C18 Ca1 54.17(7) . 3_576 ?
O16 C18 Ca1 68.88(8) . 3_576 ?
O16 C18 O15 121.92(14) . . ?
C17 C18 Ca1 165.22(11) . 3_576 ?
C17 C18 O15 116.60(13) . . ?
C17 C18 O16 121.48(14) . . ?
O2 Ca2 O1 51.13(4) 3_666 3_666 ?
O6 Ca2 O1 79.96(4) 2_545 3_666 ?
O6 Ca2 O1 91.06(4) 1_545 3_666 ?
O6 Ca2 O2 83.39(4) 1_545 3_666 ?
O6 Ca2 O2 126.61(4) 2_545 3_666 ?
O7 Ca2 O1 78.27(4) 2_545 3_666 ?
O7 Ca2 O1 86.33(4) . 3_666 ?
O7 Ca2 O2 123.16(4) 2_545 3_666 ?
O7 Ca2 O2 86.44(4) . 3_666 ?
O7 Ca2 O6 168.72(4) . 1_545 ?
O7 Ca2 O6 49.79(3) 2_545 2_545 ?
O7 Ca2 O6 72.24(4) 2_545 1_545 ?
O7 Ca2 O6 68.34(3) . 2_545 ?
O8 Ca2 O1 130.01(5) . 3_666 ?
O8 Ca2 O2 79.24(5) . 3_666 ?
O8 Ca2 O6 88.45(5) . 1_545 ?
O8 Ca2 O6 139.21(5) . 2_545 ?
O8 Ca2 O7 84.85(4) . . ?
O8 Ca2 O7 146.89(4) . 2_545 ?
O9 Ca2 O1 152.20(5) . 3_666 ?
O9 Ca2 O2 153.88(5) . 3_666 ?
O9 Ca2 O6 84.44(5) . 1_545 ?
O9 Ca2 O6 79.31(5) . 2_545 ?
O9 Ca2 O7 74.22(4) . 2_545 ?
O9 Ca2 O7 102.88(5) . . ?
O9 Ca2 O8 77.41(5) . . ?
C1 Ca2 O1 25.90(4) 3_666 3_666 ?
C1 Ca2 O2 25.66(4) 3_666 3_666 ?
C1 Ca2 O6 104.98(4) 3_666 2_545 ?
C1 Ca2 O6 83.50(4) 3_666 1_545 ?
C1 Ca2 O7 99.46(4) 3_666 2_545 ?
C1 Ca2 O7 89.45(4) 3_666 . ?
C1 Ca2 O8 104.89(5) 3_666 . ?
C1 Ca2 O9 167.65(5) 3_666 . ?
C9 Ca2 O1 80.81(4) 2_545 3_666 ?
C9 Ca2 O2 131.88(4) 2_545 3_666 ?
C9 Ca2 O6 25.03(4) 2_545 2_545 ?
C9 Ca2 O6 97.05(4) 2_545 1_545 ?
C9 Ca2 O7 93.37(4) 2_545 . ?
C9 Ca2 O7 25.06(4) 2_545 2_545 ?
C9 Ca2 O8 148.75(5) 2_545 . ?
C9 Ca2 O9 72.59(5) 2_545 . ?
C9 Ca2 C1 106.29(5) 2_545 3_666 ?
C1 O1 Ca2 94.71(10) . 3_666 ?
C1 O2 Ca2 90.07(10) . 3_666 ?
C9 O6 Ca2 165.38(10) . 1_565 ?
C9 O6 Ca2 88.04(9) . 2 ?
C9 O7 Ca2 99.02(9) . 2 ?
C9 O7 Ca2 143.73(10) . . ?
H8a O8 Ca2 111.5(18) . . ?
H8b O8 Ca2 116(3) . . ?
H8b O8 H8a 124(3) . . ?
H9a O9 Ca2 109.4 . . ?
H9b O9 Ca2 109.3 . . ?
H9b O9 H9a 104.5 . . ?
C4 N1 C3 118.21(12) . . ?
C6 N1 C3 118.00(12) . . ?
C6 N1 C4 123.70(13) . . ?
C4 N2 H2 117.04(8) . . ?
C5 N2 H2 117.04(8) . . ?
C5 N2 C4 125.91(13) . . ?
C6 N3 C5 123.72(13) . . ?
C7 N3 C5 118.27(12) . . ?
C7 N3 C6 117.97(12) . . ?
O1 C1 Ca2 59.39(8) . 3_666 ?
O2 C1 Ca2 64.27(9) . 3_666 ?
O2 C1 O1 122.01(15) . . ?
C2 C1 Ca2 166.76(11) . 3_666 ?
C2 C1 O1 118.79(15) . . ?
C2 C1 O2 119.20(15) . . ?
H2a C2 C1 109.60(10) . . ?
H2b C2 C1 109.60(9) . . ?
H2b C2 H2a 108.1 . . ?
C3 C2 C1 110.29(14) . . ?
C3 C2 H2a 109.60(9) . . ?
C3 C2 H2b 109.60(9) . . ?
C2 C3 N1 110.27(14) . . ?
H3a C3 N1 109.60(8) . . ?
H3a C3 C2 109.60(9) . . ?
H3b C3 N1 109.60(8) . . ?
H3b C3 C2 109.60(9) . . ?
H3b C3 H3a 108.1 . . ?
N1 C4 O3 122.61(14) . . ?
N2 C4 O3 122.20(14) . . ?
N2 C4 N1 115.18(13) . . ?
N2 C5 O4 121.39(14) . . ?
N3 C5 O4 123.19(14) . . ?
N3 C5 N2 115.40(13) . . ?
N1 C6 O5 121.62(15) . . ?
N3 C6 O5 122.31(15) . . ?
N3 C6 N1 116.07(14) . . ?
H7a C7 N3 109.59(8) . . ?
H7b C7 N3 109.59(8) . . ?
H7b C7 H7a 108.1 . . ?
C8 C7 N3 110.34(13) . . ?
C8 C7 H7a 109.59(9) . . ?
C8 C7 H7b 109.59(9) . . ?
H8c C8 C7 108.59(9) . . ?
H8d C8 C7 108.59(9) . . ?
H8d C8 H8c 107.6 . . ?
C9 C8 C7 114.70(14) . . ?
C9 C8 H8c 108.59(9) . . ?
C9 C8 H8d 108.59(9) . . ?
O6 C9 Ca2 66.94(8) . 2 ?
O7 C9 Ca2 55.92(7) . 2 ?
O7 C9 O6 121.71(14) . . ?
C8 C9 Ca2 166.03(11) . 2 ?
C8 C9 O6 121.67(14) . . ?
C8 C9 O7 116.62(14) . . ?
H19b O19 H19a 110(3) . . ?
H20b O20 H20a 109.5 . . ?
H21b O21 H21a 109.5 . . ?
H22b O22 H22a 101(3) . . ?
H23b O23 H23a 104(3) . . ?
H24b O24 H24a 106(3) . . ?
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
Ca1 O10 2.4862(12) 2_556 ?
Ca1 O11 2.5553(12) 2_556 ?
Ca1 O15 2.3806(12) 1_565 ?
Ca1 O15 2.4482(10) 3_576 ?
Ca1 O16 2.3427(11) . ?
Ca1 O16 2.7690(11) 3_576 ?
Ca1 O17 2.4029(12) . ?
Ca1 O18 2.3988(14) . ?
Ca1 C10 2.8610(16) 2_556 ?
Ca1 C18 2.9624(16) 3_576 ?
O10 C10 1.258(2) . ?
O11 C10 1.246(2) . ?
O12 C13 1.2122(19) . ?
O13 C14 1.2117(18) . ?
O14 C15 1.211(2) . ?
O15 C18 1.2592(19) . ?
O16 C18 1.2453(18) . ?
O17 H17a 0.8499 . ?
O17 H17b 0.8501 . ?
O18 H18a 0.87(3) . ?
O18 H18b 0.79(3) . ?
N4 C12 1.4711(19) . ?
N4 C13 1.382(2) . ?
N4 C15 1.392(2) . ?
N5 H5 0.8600 . ?
N5 C13 1.364(2) . ?
N5 C14 1.369(2) . ?
N6 C14 1.3801(19) . ?
N6 C15 1.383(2) . ?
N6 C16 1.4790(17) . ?
C10 C11 1.524(2) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C12 1.522(2) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 C17 1.508(2) . ?
C17 H17c 0.9700 . ?
C17 H17d 0.9700 . ?
C17 C18 1.507(2) . ?
Ca2 O1 2.4770(12) 3_666 ?
Ca2 O2 2.5840(12) 3_666 ?
Ca2 O6 2.3837(12) 1_545 ?
Ca2 O6 2.7089(11) 2_545 ?
Ca2 O7 2.3580(12) . ?
Ca2 O7 2.4678(10) 2_545 ?
Ca2 O8 2.4034(13) . ?
Ca2 O9 2.3920(12) . ?
Ca2 C1 2.8683(16) 3_666 ?
Ca2 C9 2.9426(15) 2_545 ?
O1 C1 1.257(2) . ?
O2 C1 1.242(2) . ?
O3 C4 1.2116(18) . ?
O4 C5 1.2125(19) . ?
O5 C6 1.211(2) . ?
O6 C9 1.2457(19) . ?
O7 C9 1.2620(19) . ?
O8 H8a 0.78(2) . ?
O8 H8b 0.881(19) . ?
O9 H9a 0.8500 . ?
O9 H9b 0.8499 . ?
N1 C3 1.4718(18) . ?
N1 C4 1.3830(19) . ?
N1 C6 1.391(2) . ?
N2 H2 0.8600 . ?
N2 C4 1.365(2) . ?
N2 C5 1.372(2) . ?
N3 C5 1.3787(19) . ?
N3 C6 1.383(2) . ?
N3 C7 1.4781(18) . ?
C1 C2 1.523(2) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.522(2) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.511(2) . ?
C8 H8c 0.9700 . ?
C8 H8d 0.9700 . ?
C8 C9 1.506(2) . ?
O19 H19a 0.94(4) . ?
O19 H19b 0.98(4) . ?
O20 H20a 0.8499 . ?
O20 H20b 0.8502 . ?
O21 H21a 0.8501 . ?
O21 H21b 0.8498 . ?
O22 H22a 0.91(4) . ?
O22 H22b 0.95(3) . ?
O23 H23a 0.934(18) . ?
O23 H23b 0.92(3) . ?
O24 H24a 0.94(3) . ?
O24 H24b 0.97(4) . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
H8b O8 1 0.9000 0.0200 0.0185
H23a O23 1 0.9000 0.0200 -0.0338
