#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:26:33 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243977.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_7243977
loop_
_publ_author_name
'Teixeira, Michaël'
'Maia, Renata A.'
'Karmazin, Lydia'
'Louis, Benoît'
'Baudron, Stéphane A.'
_publ_section_title
;
 Ionothermal synthesis of calcium-based metal--organic frameworks in a
 deep eutectic solvent
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              601
_journal_page_last               608
_journal_paper_doi               10.1039/D1CE01497H
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C22 H20 Ca2 N4 O10'
_chemical_formula_weight         580.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-08 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.6180(10)
_cell_angle_beta                 99.6590(10)
_cell_angle_gamma                102.7040(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0098(2)
_cell_length_b                   10.9304(3)
_cell_length_c                   16.6160(5)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.38
_cell_volume                     1219.82(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30448
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.106
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+0.6825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5735
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01497h2.cif
_cod_data_source_block           CaMOF1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243973--7243978.cif.
;
_cod_database_code               7243977
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3027(2) 0.50389(13) 0.78563(9) 0.0209(3) Uani 1 1 d . . . . .
C2 C 1.2847(2) 0.72297(14) 0.75042(10) 0.0252(3) Uani 1 1 d . . . . .
H2 H 1.145149 0.699955 0.748640 0.030 Uiso 1 1 calc R U . . .
C3 C 1.3984(2) 0.63509(13) 0.76776(8) 0.0181(3) Uani 1 1 d . . . . .
C4 C 1.6010(2) 0.66713(13) 0.76657(9) 0.0192(3) Uani 1 1 d . . . . .
H4 H 1.679485 0.607339 0.778479 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6884(2) -0.21345(13) 0.74799(9) 0.0184(3) Uani 1 1 d . . . . .
H5 H 0.825742 -0.192631 0.744976 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5757(2) -0.12421(12) 0.73377(8) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.3740(2) -0.15551(14) 0.73565(10) 0.0237(3) Uani 1 1 d . . . . .
H7 H 0.297077 -0.094196 0.726880 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6772(2) 0.00640(12) 0.71762(8) 0.0163(3) Uani 1 1 d . . . . .
C9 C 1.2464(2) 0.13534(12) 0.89406(8) 0.0145(3) Uani 1 1 d . . . . .
C10 C 1.1187(2) 0.06405(12) 0.94876(8) 0.0142(3) Uani 1 1 d . . . . .
C11 C 1.2059(2) 0.03297(14) 1.02438(8) 0.0181(3) Uani 1 1 d . . . . .
H11 H 1.346383 0.055171 1.041103 0.022 Uiso 1 1 calc R U . . .
C12 C 0.9132(2) 0.03058(13) 0.92479(8) 0.0179(3) Uani 1 1 d . . . . .
H12 H 0.853537 0.051379 0.873122 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4381(2) 0.48289(14) 0.57451(8) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.395504 0.471515 0.625567 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5957(2) 0.43484(13) 0.55809(8) 0.0164(3) Uani 1 1 d . . . . .
C15 C 0.6586(2) 0.45228(15) 0.48319(9) 0.0208(3) Uani 1 1 d . . . . .
H15 H 0.767168 0.419929 0.471622 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6977(2) 0.36279(13) 0.61977(8) 0.0158(3) Uani 1 1 d . . . . .
C17 C 0.9150(2) 0.32467(13) 0.92741(8) 0.0160(3) Uani 1 1 d . . . . .
C18 C 0.9808(3) 0.31857(16) 1.06823(9) 0.0266(3) Uani 1 1 d . . . . .
H18A H 0.984600 0.237174 1.091498 0.032 Uiso 1 1 calc R U . . .
H18B H 0.954777 0.377220 1.110050 0.032 Uiso 1 1 calc R U . . .
C19 C 1.1754(2) 0.37420(15) 1.03848(9) 0.0247(3) Uani 1 1 d . . . . .
H19A H 1.235119 0.461022 1.063550 0.030 Uiso 1 1 calc R U . . .
H19B H 1.273125 0.321624 1.051224 0.030 Uiso 1 1 calc R U . . .
C20 C 1.2181(2) 0.18620(13) 0.59457(8) 0.0171(3) Uani 1 1 d . . . . .
C21 C 1.3155(3) 0.10229(19) 0.48199(9) 0.0317(4) Uani 1 1 d . . . . .
H21A H 1.279138 0.010196 0.467624 0.038 Uiso 1 1 calc R U . . .
H21B H 1.432709 0.140006 0.457991 0.038 Uiso 1 1 calc R U . . .
C22 C 1.1401(3) 0.1622(2) 0.45318(10) 0.0371(4) Uani 1 1 d . . . . .
H22A H 1.181176 0.236494 0.422834 0.045 Uiso 1 1 calc R U . . .
H22B H 1.029152 0.100935 0.417829 0.045 Uiso 1 1 calc R U . . .
N1 N 0.8310(2) 0.30169(13) 0.99363(7) 0.0234(3) Uani 1 1 d . . . . .
H1 H 0.701923 0.279280 0.992273 0.028 Uiso 1 1 calc R U . . .
N2 N 1.11025(19) 0.37262(13) 0.95044(7) 0.0227(3) Uani 1 1 d . . . . .
H2A H 1.190266 0.400091 0.916325 0.027 Uiso 1 1 calc R U . . .
N3 N 1.0845(2) 0.19827(15) 0.52959(7) 0.0272(3) Uani 1 1 d . . . . .
H3 H 0.976029 0.224845 0.532755 0.033 Uiso 1 1 calc R U . . .
N4 N 1.3531(2) 0.13189(14) 0.57010(8) 0.0279(3) Uani 1 1 d . . . . .
H4A H 1.454129 0.115692 0.603599 0.033 Uiso 1 1 calc R U . . .
O1 O 1.12219(18) 0.46310(11) 0.75838(8) 0.0334(3) Uani 1 1 d . . . . .
O2 O 1.41246(19) 0.44337(10) 0.82742(7) 0.0262(2) Uani 1 1 d . . . . .
O3 O 0.83979(16) 0.02341(10) 0.69494(7) 0.0225(2) Uani 1 1 d . . . . .
O4 O 0.59358(17) 0.09553(10) 0.72944(7) 0.0233(2) Uani 1 1 d . . . . .
O5 O 1.16212(15) 0.16640(9) 0.82728(6) 0.0170(2) Uani 1 1 d . . . . .
O6 O 1.43161(16) 0.16264(11) 0.91560(6) 0.0257(3) Uani 1 1 d . . . . .
O7 O 0.65827(15) 0.36241(9) 0.69126(6) 0.0161(2) Uani 1 1 d . . . . .
O8 O 0.81850(18) 0.30429(11) 0.59832(6) 0.0254(2) Uani 1 1 d . . . . .
O9 O 0.82263(15) 0.30481(10) 0.85453(6) 0.0179(2) Uani 1 1 d . . . . .
O10 O 1.21774(15) 0.22133(10) 0.66767(6) 0.0179(2) Uani 1 1 d . . . . .
Ca1 Ca 0.94596(4) 0.25123(2) 0.73203(2) 0.01176(7) Uani 1 1 d . . . . .
Ca2 Ca 0.48229(4) 0.25680(2) 0.78689(2) 0.01212(7) Uani 1 1 d . . . . .
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'
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 O2 124.72(14) . . ?
O1 C1 C3 117.87(14) . . ?
O2 C1 C3 117.41(14) . . ?
O1 C1 Ca2 104.19(9) . 1_655 ?
O2 C1 Ca2 34.71(7) . 1_655 ?
C3 C1 Ca2 128.29(10) . 1_655 ?
C3 C2 C7 120.33(15) . 1_665 ?
C3 C2 H2 119.8 . . ?
C7 C2 H2 119.8 1_665 . ?
C2 C3 C4 119.75(13) . . ?
C2 C3 C1 120.49(14) . . ?
C4 C3 C1 119.74(13) . . ?
C5 C4 C3 119.88(14) 1_665 . ?
C5 C4 H4 120.1 1_665 . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.22(14) 1_445 . ?
C4 C5 H5 119.9 1_445 . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.00(13) . . ?
C7 C6 C8 121.12(13) . . ?
C5 C6 C8 118.87(13) . . ?
C6 C7 C2 119.69(14) . 1_445 ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 1_445 . ?
O3 C8 O4 122.42(13) . . ?
O3 C8 C6 119.33(13) . . ?
O4 C8 C6 118.23(13) . . ?
O3 C8 Ca1 57.44(7) . . ?
O4 C8 Ca1 67.19(7) . . ?
C6 C8 Ca1 162.99(9) . . ?
O6 C9 O5 121.83(12) . . ?
O6 C9 C10 119.66(12) . . ?
O5 C9 C10 118.51(12) . . ?
O6 C9 Ca2 60.95(7) . 1_655 ?
O5 C9 Ca2 60.97(7) . 1_655 ?
C10 C9 Ca2 177.04(10) . 1_655 ?
C12 C10 C11 119.61(12) . . ?
C12 C10 C9 120.30(12) . . ?
C11 C10 C9 120.09(13) . . ?
C12 C11 C10 119.76(13) 2_757 . ?
C12 C11 H11 120.1 2_757 . ?
C10 C11 H11 120.1 . . ?
C11 C12 C10 120.63(12) 2_757 . ?
C11 C12 H12 119.7 2_757 . ?
C10 C12 H12 119.7 . . ?
C14 C13 C15 120.51(13) . 2_666 ?
C14 C13 H13 119.7 . . ?
C15 C13 H13 119.7 2_666 . ?
C13 C14 C15 119.61(13) . . ?
C13 C14 C16 120.51(12) . . ?
C15 C14 C16 119.88(13) . . ?
C13 C15 C14 119.88(15) 2_666 . ?
C13 C15 H15 120.1 2_666 . ?
C14 C15 H15 120.1 . . ?
O8 C16 O7 122.17(12) . . ?
O8 C16 C14 118.72(12) . . ?
O7 C16 C14 119.10(13) . . ?
O8 C16 Ca1 57.06(7) . . ?
O7 C16 Ca1 65.74(7) . . ?
C14 C16 Ca1 171.10(10) . . ?
O9 C17 N2 125.30(13) . . ?
O9 C17 N1 124.80(14) . . ?
N2 C17 N1 109.90(12) . . ?
N1 C18 C19 103.11(12) . . ?
N1 C18 H18A 111.1 . . ?
C19 C18 H18A 111.1 . . ?
N1 C18 H18B 111.1 . . ?
C19 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
N2 C19 C18 102.73(12) . . ?
N2 C19 H19A 111.2 . . ?
C18 C19 H19A 111.2 . . ?
N2 C19 H19B 111.2 . . ?
C18 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
O10 C20 N4 124.93(13) . . ?
O10 C20 N3 125.53(14) . . ?
N4 C20 N3 109.54(13) . . ?
N4 C21 C22 102.38(13) . . ?
N4 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
N4 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
N3 C22 C21 102.81(13) . . ?
N3 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
N3 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C17 N1 C18 111.42(13) . . ?
C17 N1 H1 124.3 . . ?
C18 N1 H1 124.3 . . ?
C17 N2 C19 112.23(13) . . ?
C17 N2 H2A 123.9 . . ?
C19 N2 H2A 123.9 . . ?
C20 N3 C22 111.78(14) . . ?
C20 N3 H3 124.1 . . ?
C22 N3 H3 124.1 . . ?
C20 N4 C21 112.52(13) . . ?
C20 N4 H4A 123.7 . . ?
C21 N4 H4A 123.7 . . ?
C1 O1 Ca1 127.54(11) . . ?
C1 O2 Ca2 127.02(10) . 1_655 ?
C8 O3 Ca1 97.40(9) . . ?
C8 O4 Ca2 164.57(10) . . ?
C8 O4 Ca1 86.85(8) . . ?
Ca2 O4 Ca1 90.18(4) . . ?
C9 O5 Ca1 161.11(10) . . ?
C9 O5 Ca2 92.33(8) . 1_655 ?
Ca1 O5 Ca2 100.13(3) . 1_655 ?
C9 O6 Ca2 92.65(8) . 1_655 ?
C16 O7 Ca2 148.47(9) . . ?
C16 O7 Ca1 87.82(8) . . ?
Ca2 O7 Ca1 90.93(3) . . ?
C16 O8 Ca1 96.92(8) . . ?
C17 O9 Ca2 136.50(10) . . ?
C17 O9 Ca1 128.08(9) . . ?
Ca2 O9 Ca1 93.99(3) . . ?
C20 O10 Ca1 129.86(9) . . ?
C20 O10 Ca2 129.95(9) . 1_655 ?
Ca1 O10 Ca2 99.91(4) . 1_655 ?
O1 Ca1 O5 97.11(4) . . ?
O1 Ca1 O8 86.82(4) . . ?
O5 Ca1 O8 154.31(4) . . ?
O1 Ca1 O10 85.47(4) . . ?
O5 Ca1 O10 72.26(3) . . ?
O8 Ca1 O10 82.82(4) . . ?
O1 Ca1 O9 81.23(4) . . ?
O5 Ca1 O9 82.50(3) . . ?
O8 Ca1 O9 123.16(4) . . ?
O10 Ca1 O9 149.71(3) . . ?
O1 Ca1 O3 165.71(4) . . ?
O5 Ca1 O3 76.14(4) . . ?
O8 Ca1 O3 94.00(4) . . ?
O10 Ca1 O3 80.49(4) . . ?
O9 Ca1 O3 109.88(4) . . ?
O1 Ca1 O7 79.99(4) . . ?
O5 Ca1 O7 153.40(3) . . ?
O8 Ca1 O7 52.29(3) . . ?
O10 Ca1 O7 133.15(3) . . ?
O9 Ca1 O7 70.91(3) . . ?
O3 Ca1 O7 111.70(4) . . ?
O1 Ca1 O4 143.71(4) . . ?
O5 Ca1 O4 102.64(3) . . ?
O8 Ca1 O4 88.23(4) . . ?
O10 Ca1 O4 129.44(4) . . ?
O9 Ca1 O4 71.68(3) . . ?
O3 Ca1 O4 50.55(4) . . ?
O7 Ca1 O4 68.74(3) . . ?
O1 Ca1 C16 80.52(4) . . ?
O5 Ca1 C16 177.63(4) . . ?
O8 Ca1 C16 26.02(4) . . ?
O10 Ca1 C16 107.36(4) . . ?
O9 Ca1 C16 97.17(4) . . ?
O3 Ca1 C16 106.14(4) . . ?
O7 Ca1 C16 26.44(4) . . ?
O4 Ca1 C16 79.44(4) . . ?
O1 Ca1 C8 168.93(5) . . ?
O5 Ca1 C8 85.81(4) . . ?
O8 Ca1 C8 95.18(4) . . ?
O10 Ca1 C8 105.58(4) . . ?
O9 Ca1 C8 88.60(4) . . ?
O3 Ca1 C8 25.16(4) . . ?
O7 Ca1 C8 92.60(4) . . ?
O4 Ca1 C8 25.96(4) . . ?
C16 Ca1 C8 96.53(4) . . ?
O1 Ca1 Ca2 103.09(3) . . ?
O5 Ca1 Ca2 115.16(3) . . ?
O8 Ca1 Ca2 88.32(3) . . ?
O10 Ca1 Ca2 167.36(3) . . ?
O9 Ca1 Ca2 42.52(2) . . ?
O3 Ca1 Ca2 91.20(3) . . ?
O7 Ca1 Ca2 41.96(2) . . ?
O4 Ca1 Ca2 40.81(2) . . ?
C16 Ca1 Ca2 65.67(3) . . ?
C8 Ca1 Ca2 66.15(3) . . ?
O1 Ca1 Ca2 72.04(3) . 1_655 ?
O5 Ca1 Ca2 40.85(2) . 1_655 ?
O8 Ca1 Ca2 118.93(3) . 1_655 ?
O10 Ca1 Ca2 40.23(2) . 1_655 ?
O9 Ca1 Ca2 109.51(2) . 1_655 ?
O3 Ca1 Ca2 95.27(3) . 1_655 ?
O7 Ca1 Ca2 151.42(2) . 1_655 ?
O4 Ca1 Ca2 139.55(2) . 1_655 ?
C16 Ca1 Ca2 137.59(3) . 1_655 ?
C8 Ca1 Ca2 115.92(3) . 1_655 ?
Ca2 Ca1 Ca2 151.322(11) . 1_655 ?
O2 Ca2 O4 167.81(4) 1_455 . ?
O2 Ca2 O7 89.01(4) 1_455 . ?
O4 Ca2 O7 78.87(4) . . ?
O2 Ca2 O9 96.82(4) 1_455 . ?
O4 Ca2 O9 79.08(4) . . ?
O7 Ca2 O9 75.69(3) . . ?
O2 Ca2 O10 91.89(4) 1_455 1_455 ?
O4 Ca2 O10 87.33(4) . 1_455 ?
O7 Ca2 O10 80.16(3) . 1_455 ?
O9 Ca2 O10 154.12(4) . 1_455 ?
O2 Ca2 O5 82.76(4) 1_455 1_455 ?
O4 Ca2 O5 108.33(4) . 1_455 ?
O7 Ca2 O5 149.02(3) . 1_455 ?
O9 Ca2 O5 134.84(3) . 1_455 ?
O10 Ca2 O5 70.37(3) 1_455 1_455 ?
O2 Ca2 O6 93.93(4) 1_455 1_455 ?
O4 Ca2 O6 96.83(4) . 1_455 ?
O7 Ca2 O6 157.78(4) . 1_455 ?
O9 Ca2 O6 82.10(3) . 1_455 ?
O10 Ca2 O6 121.67(4) 1_455 1_455 ?
O5 Ca2 O6 53.07(3) 1_455 1_455 ?
O2 Ca2 C9 89.05(4) 1_455 1_455 ?
O4 Ca2 C9 103.14(4) . 1_455 ?
O7 Ca2 C9 175.63(4) . 1_455 ?
O9 Ca2 C9 108.44(4) . 1_455 ?
O10 Ca2 C9 95.99(4) 1_455 1_455 ?
O5 Ca2 C9 26.69(4) 1_455 1_455 ?
O6 Ca2 C9 26.40(4) 1_455 1_455 ?
O2 Ca2 C1 18.26(4) 1_455 1_455 ?
O4 Ca2 C1 155.36(4) . 1_455 ?
O7 Ca2 C1 82.06(4) . 1_455 ?
O9 Ca2 C1 111.10(4) . 1_455 ?
O10 Ca2 C1 74.10(4) 1_455 1_455 ?
O5 Ca2 C1 80.91(4) 1_455 1_455 ?
O6 Ca2 C1 106.61(4) 1_455 1_455 ?
C9 Ca2 C1 94.93(4) 1_455 1_455 ?
O2 Ca2 Ca1 120.75(3) 1_455 . ?
O4 Ca2 Ca1 49.01(3) . . ?
O7 Ca2 Ca1 47.11(2) . . ?
O9 Ca2 Ca1 43.49(2) . . ?
O10 Ca2 Ca1 111.71(3) 1_455 . ?
O5 Ca2 Ca1 155.66(3) 1_455 . ?
O6 Ca2 Ca1 114.24(3) 1_455 . ?
C9 Ca2 Ca1 137.00(3) 1_455 . ?
C1 Ca2 Ca1 123.35(3) 1_455 . ?
O2 Ca2 Ca1 67.77(3) 1_455 1_455 ?
O4 Ca2 Ca1 117.61(3) . 1_455 ?
O7 Ca2 Ca1 110.47(3) . 1_455 ?
O9 Ca2 Ca1 162.72(3) . 1_455 ?
O10 Ca2 Ca1 39.86(2) 1_455 1_455 ?
O5 Ca2 Ca1 39.01(2) 1_455 1_455 ?
O6 Ca2 Ca1 90.94(3) 1_455 1_455 ?
C9 Ca2 Ca1 65.16(3) 1_455 1_455 ?
C1 Ca2 Ca1 55.76(3) 1_455 1_455 ?
Ca1 Ca2 Ca1 151.322(11) . 1_455 ?
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 1.244(2) . ?
C1 O2 1.264(2) . ?
C1 C3 1.5090(19) . ?
C1 Ca2 3.2203(16) 1_655 ?
C2 C3 1.388(2) . ?
C2 C7 1.390(2) 1_665 ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C4 C5 1.3867(19) 1_665 ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(2) . ?
C6 C8 1.5061(18) . ?
C7 H7 0.9500 . ?
C8 O3 1.2381(19) . ?
C8 O4 1.2663(18) . ?
C8 Ca1 2.8881(13) . ?
C9 O6 1.2515(17) . ?
C9 O5 1.2643(16) . ?
C9 C10 1.5053(18) . ?
C9 Ca2 2.8118(13) 1_655 ?
C10 C12 1.389(2) . ?
C10 C11 1.3931(18) . ?
C11 C12 1.3886(19) 2_757 ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.384(2) . ?
C13 C15 1.3912(19) 2_666 ?
C13 H13 0.9500 . ?
C14 C15 1.3957(19) . ?
C14 C16 1.5025(18) . ?
C15 H15 0.9500 . ?
C16 O8 1.2534(19) . ?
C16 O7 1.2640(16) . ?
C16 Ca1 2.8365(13) . ?
C17 O9 1.2586(16) . ?
C17 N2 1.3356(19) . ?
C17 N1 1.3411(18) . ?
C18 N1 1.4594(19) . ?
C18 C19 1.538(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N2 1.4556(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O10 1.2578(16) . ?
C20 N4 1.330(2) . ?
C20 N3 1.3373(18) . ?
C21 N4 1.4516(19) . ?
C21 C22 1.534(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N3 1.452(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N1 H1 0.8800 . ?
N2 H2A 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
O1 Ca1 2.3555(11) . ?
O2 Ca2 2.2969(11) 1_655 ?
O3 Ca1 2.4547(11) . ?
O4 Ca2 2.3083(11) . ?
O4 Ca1 2.6662(11) . ?
O5 Ca1 2.3681(10) . ?
O5 Ca2 2.4606(10) 1_655 ?
O6 Ca2 2.4607(10) 1_655 ?
O7 Ca2 2.3618(9) . ?
O7 Ca1 2.5879(10) . ?
O8 Ca1 2.3980(10) . ?
O9 Ca2 2.3929(10) . ?
O9 Ca1 2.4366(10) . ?
O10 Ca1 2.4094(10) . ?
O10 Ca2 2.4278(10) 1_655 ?
Ca1 Ca2 3.5319(4) . ?
Ca1 Ca2 3.7031(4) 1_655 ?
