#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180051 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/45/7034568.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_7034568
loop_
_publ_author_name
'Suresh, Paladugu'
'Naga Babu, Chatla'
'Sampath, Natarajan'
'Prabusankar, Ganesan'
_publ_section_title
;
 Photoluminescent calcium azolium carboxylates with diversified calcium
 coordination geometry and thermal stability.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7338
_journal_page_last               7346
_journal_paper_doi               10.1039/c5dt00480b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(Br), C21 H28 Ca N4 O6, 3(H2 O)'
_chemical_formula_sum            'C21 H34 Br2 Ca N4 O9'
_chemical_formula_weight         686.42
_chemical_name_systematic        1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-23 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.778(7)
_cell_angle_beta                 99.668(7)
_cell_angle_gamma                91.324(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2450(6)
_cell_length_b                   11.6571(9)
_cell_length_c                   15.3212(13)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.84
_cell_measurement_theta_min      3.87
_cell_volume                     1423.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.844
_diffrn_reflns_theta_min         3.866
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.652
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       Block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+1.7772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4291
_reflns_number_total             5338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00480b2.cif
_cod_data_source_block           exp_1
_cod_depositor_comments
'Adding full bibliography for 7034568--7034573.cif.'
_cod_database_code               7034568
#BEGIN Tags that were not found in dictionaries:
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O8A(0.65) H8AA(0.65) H8AB(0.65) O8B(0.35) H8BA(0.35) H8BB(0.35)
3.a Free rotating group:
 O7(H7A,H7B,O8A,H8AA,H8AB,O8B,H8BA,H8BB,O9,H9A,H9B)
3.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6C,H6D), C16(H16A,H16B), C20(H20A,H20B)
3.d Me refined with riding coordinates:
 C14(H14A,H14B,H14C)
3.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C17(H17), C18(H18), C19(H19)
3.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.13796(7) 0.39760(6) 0.83084(4) 0.05215(18) Uani 1 1 d . . . .
Br2 Br 0.46458(6) 0.88230(4) 0.75138(3) 0.03934(15) Uani 1 1 d . . . .
Ca1 Ca 0.25306(10) 0.44736(7) 0.46586(5) 0.0294(2) Uani 1 1 d . . . .
O1 O 0.2499(4) 0.6520(3) 0.5040(2) 0.0390(7) Uani 1 1 d . . . .
O2 O -0.0064(4) 0.6531(3) 0.5340(2) 0.0355(7) Uani 1 1 d . . . .
O3 O 0.5104(4) 0.4784(3) 0.58805(19) 0.0340(7) Uani 1 1 d . . . .
O4 O 0.2680(4) 0.4721(3) 0.6323(2) 0.0383(7) Uani 1 1 d . . . .
O5 O 0.4113(4) 0.2809(3) 0.4294(2) 0.0409(8) Uani 1 1 d . . . .
H5A H 0.4111 0.2235 0.3775 0.061 Uiso 1 1 d GR . A 1
H5B H 0.5255 0.3019 0.4526 0.061 Uiso 1 1 d GR . A 1
O6 O 0.0657(4) 0.4771(3) 0.3344(2) 0.0378(7) Uani 1 1 d . . . .
H6A H 0.1163 0.5152 0.3029 0.057 Uiso 1 1 d GR . . .
H6B H -0.0274 0.4877 0.3336 0.057 Uiso 1 1 d GR . B 1
O7 O 0.3623(5) 0.7631(3) 0.3548(2) 0.0622(11) Uani 1 1 d . . . .
H7A H 0.4587 0.7719 0.3434 0.093 Uiso 1 1 d G . . .
H7B H 0.3658 0.7132 0.3917 0.093 Uiso 1 1 d G . C 1
O8A O 0.3740(4) 1.1502(4) 0.7012(3) 0.121(4) Uani 0.65 1 d G P D 1
H8AA H 0.3713 1.0771 0.6808 0.182 Uiso 0.65 1 d G P E 1
H8AB H 0.4020 1.1632 0.7583 0.182 Uiso 0.65 1 d G P F 1
O8B O 0.3600(4) 1.1081(4) 0.6500(3) 0.048(3) Uani 0.35 1 d G P G 2
H8BA H 0.3405 1.0586 0.6006 0.071 Uiso 0.35 1 d G P H 2
H8BB H 0.3869 1.0726 0.6935 0.071 Uiso 0.35 1 d G P I 2
O9 O 0.0544(4) 1.2040(3) 0.6734(3) 0.0742(13) Uani 1 1 d G . . .
H9A H 0.0315 1.2748 0.6894 0.111 Uiso 1 1 d G . . .
H9B H 0.1528 1.2015 0.6639 0.111 Uiso 1 1 d G . . .
N1 N 0.0209(4) 0.8939(3) 0.5895(2) 0.0308(8) Uani 1 1 d . . . .
N2 N -0.0820(4) 0.9699(3) 0.7064(2) 0.0313(8) Uani 1 1 d . . . .
N3 N 0.4062(4) 0.5536(3) 0.8110(2) 0.0309(8) Uani 1 1 d . . . .
N4 N 0.2333(4) 0.6096(3) 0.8994(2) 0.0295(7) Uani 1 1 d . . . .
C1 C 0.1237(5) 0.7025(4) 0.5249(3) 0.0316(9) Uani 1 1 d . . . .
C2 C 0.1366(5) 0.8343(4) 0.5359(3) 0.0317(9) Uani 1 1 d . . . .
H2A H 0.2480 0.8625 0.5645 0.038 Uiso 1 1 calc R . . .
H2B H 0.1168 0.8547 0.4766 0.038 Uiso 1 1 calc R . . .
C3 C -0.1374(5) 0.9202(4) 0.5583(3) 0.0342(10) Uani 1 1 d . . . .
H3 H -0.1905 0.9069 0.4985 0.041 Uiso 1 1 calc R . . .
C4 C -0.2013(5) 0.9693(4) 0.6318(3) 0.0339(10) Uani 1 1 d . . . .
H4 H -0.3060 0.9973 0.6317 0.041 Uiso 1 1 calc R . . .
C5 C 0.0508(5) 0.9240(4) 0.6790(3) 0.0328(9) Uani 1 1 d . . . .
H5 H 0.1488 0.9144 0.7163 0.039 Uiso 1 1 calc R . . .
C6 C -0.0974(5) 1.0169(4) 0.8013(3) 0.0336(9) Uani 1 1 d . . . .
H6C H -0.2076 0.9970 0.8103 0.040 Uiso 1 1 calc R . . .
H6D H -0.0824 1.1015 0.8130 0.040 Uiso 1 1 calc R . . .
C7 C 0.0276(5) 0.9691(4) 0.8681(3) 0.0319(9) Uani 1 1 d . . . .
C8 C 0.1544(5) 1.0433(4) 0.9240(3) 0.0319(9) Uani 1 1 d . . . .
C9 C 0.2637(5) 0.9964(4) 0.9867(3) 0.0326(9) Uani 1 1 d . . . .
H9 H 0.3469 1.0457 1.0250 0.039 Uiso 1 1 calc R . . .
C10 C 0.2536(5) 0.8805(4) 0.9942(3) 0.0309(9) Uani 1 1 d . . . .
C11 C 0.1256(5) 0.8069(4) 0.9373(3) 0.0318(9) Uani 1 1 d . . . .
C12 C 0.0123(5) 0.8506(4) 0.8747(3) 0.0308(9) Uani 1 1 d . . . .
C13 C 0.3779(6) 0.8351(5) 1.0623(3) 0.0384(11) Uani 1 1 d . . . .
C14 C 0.1776(6) 1.1701(4) 0.9189(3) 0.0380(10) Uani 1 1 d . . . .
H14A H 0.2710 1.2052 0.9628 0.057 Uiso 1 1 calc R . . .
H14B H 0.1958 1.1761 0.8596 0.057 Uiso 1 1 calc R . . .
H14C H 0.0807 1.2098 0.9311 0.057 Uiso 1 1 calc R . . .
C15 C -0.1257(6) 0.7714(4) 0.8152(3) 0.0413(11) Uani 1 1 d . . . .
H15A H -0.1977 0.8164 0.7805 0.062 Uiso 1 1 calc GR . . .
H15B H -0.1866 0.7353 0.8520 0.062 Uiso 1 1 calc GR . . .
H15C H -0.0807 0.7121 0.7752 0.062 Uiso 1 1 calc GR . . .
C16 C 0.1135(5) 0.6805(4) 0.9465(3) 0.0335(9) Uani 1 1 d . . . .
H16A H 0.1348 0.6761 1.0100 0.040 Uiso 1 1 calc R . . .
H16B H 0.0025 0.6479 0.9213 0.040 Uiso 1 1 calc R . . .
C17 C 0.3118(5) 0.6396(4) 0.8374(3) 0.0313(9) Uani 1 1 d . . . .
H17 H 0.3023 0.7092 0.8160 0.038 Uiso 1 1 calc R . . .
C18 C 0.2780(6) 0.5010(4) 0.9120(3) 0.0430(11) Uani 1 1 d . . . .
H18 H 0.2411 0.4593 0.9517 0.052 Uiso 1 1 calc R . . .
C19 C 0.3852(7) 0.4652(5) 0.8566(3) 0.0453(12) Uani 1 1 d . . . .
H19 H 0.4354 0.3941 0.8504 0.054 Uiso 1 1 calc R . . .
C20 C 0.5081(5) 0.5519(4) 0.7413(3) 0.0344(10) Uani 1 1 d . . . .
H20A H 0.6057 0.5099 0.7566 0.041 Uiso 1 1 calc R . . .
H20B H 0.5438 0.6316 0.7407 0.041 Uiso 1 1 calc R . . .
C21 C 0.4192(5) 0.4952(4) 0.6474(3) 0.0313(9) Uani 1 1 d . . . .
H13A H 0.432(6) 0.775(5) 1.031(4) 0.043(14) Uiso 1 1 d . . . .
H13B H 0.326(6) 0.794(5) 1.103(4) 0.043(14) Uiso 1 1 d . . . .
H13C H 0.437(6) 0.887(5) 1.091(3) 0.037(14) Uiso 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 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Ca1 Ca1 76.81(8) . 2_666
O1 Ca1 O3 74.82(11) . 2_666
O1 Ca1 O3 83.20(11) . .
O1 Ca1 O4 80.19(12) . .
O1 Ca1 O5 147.24(11) . .
O1 Ca1 O6 82.07(12) . .
O1 Ca1 C1 19.59(10) . .
O1 Ca1 C21 77.68(12) . .
O2 Ca1 Ca1 159.15(9) 2_566 2_666
O2 Ca1 O1 114.92(12) 2_566 .
O2 Ca1 O3 160.58(11) 2_566 2_666
O2 Ca1 O3 127.51(11) 2_566 .
O2 Ca1 O4 81.42(11) 2_566 .
O2 Ca1 O5 97.76(11) 2_566 .
O2 Ca1 O6 73.65(11) 2_566 .
O2 Ca1 C1 95.34(11) 2_566 .
O2 Ca1 C21 105.96(12) 2_566 .
O3 Ca1 Ca1 33.41(6) . 2_666
O3 Ca1 Ca1 35.13(7) 2_666 2_666
O3 Ca1 O3 68.54(11) 2_666 .
O3 Ca1 O4 117.57(10) 2_666 .
O3 Ca1 C1 93.66(11) 2_666 .
O3 Ca1 C1 95.04(10) . .
O3 Ca1 C21 92.32(11) 2_666 .
O3 Ca1 C21 26.51(11) . .
O4 Ca1 Ca1 83.95(7) . 2_666
O4 Ca1 O3 52.18(9) . .
O4 Ca1 C1 75.47(11) . .
O4 Ca1 C21 26.00(11) . .
O5 Ca1 Ca1 71.40(8) . 2_666
O5 Ca1 O3 74.71(11) . 2_666
O5 Ca1 O3 74.72(11) . .
O5 Ca1 O4 103.73(12) . .
O5 Ca1 O6 110.74(12) . .
O5 Ca1 C1 166.61(11) . .
O5 Ca1 C21 91.82(12) . .
O6 Ca1 Ca1 126.51(8) . 2_666
O6 Ca1 O3 158.17(11) . .
O6 Ca1 O3 92.03(11) . 2_666
O6 Ca1 O4 139.52(11) . .
O6 Ca1 C1 75.69(11) . .
O6 Ca1 C21 157.37(13) . .
C1 Ca1 Ca1 95.28(8) . 2_666
C21 Ca1 Ca1 58.04(9) . 2_666
C21 Ca1 C1 81.88(12) . .
C1 O1 Ca1 122.0(3) . .
C1 O2 Ca1 173.8(3) . 2_566
Ca1 O3 Ca1 111.46(11) 2_666 .
C21 O3 Ca1 146.0(3) . 2_666
C21 O3 Ca1 89.2(3) . .
C21 O4 Ca1 92.4(2) . .
Ca1 O5 H5A 134.4 . .
Ca1 O5 H5B 109.2 . .
H5A O5 H5B 104.7 . .
Ca1 O6 H6A 110.0 . .
Ca1 O6 H6B 124.0 . .
H6A O6 H6B 116.7 . .
H7A O7 H7B 107.8 . .
H8AA O8A H8AB 109.4 . .
H8BA O8B H8BB 109.4 . .
H9A O9 H9B 109.6 . .
C3 N1 C2 127.0(4) . .
C5 N1 C2 124.1(4) . .
C5 N1 C3 108.8(4) . .
C4 N2 C6 125.8(4) . .
C5 N2 C4 108.5(4) . .
C5 N2 C6 125.7(4) . .
C17 N3 C19 108.6(4) . .
C17 N3 C20 125.2(4) . .
C19 N3 C20 126.2(4) . .
C17 N4 C16 126.4(4) . .
C17 N4 C18 108.4(4) . .
C18 N4 C16 125.3(4) . .
O1 C1 Ca1 38.5(2) . .
O1 C1 C2 114.6(4) . .
O2 C1 Ca1 87.4(3) . .
O2 C1 O1 125.8(4) . .
O2 C1 C2 119.6(4) . .
C2 C1 Ca1 152.5(3) . .
N1 C2 C1 113.7(3) . .
N1 C2 H2A 108.8 . .
N1 C2 H2B 108.8 . .
C1 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
N1 C3 H3 126.6 . .
C4 C3 N1 106.7(4) . .
C4 C3 H3 126.6 . .
N2 C4 H4 126.4 . .
C3 C4 N2 107.2(4) . .
C3 C4 H4 126.4 . .
N1 C5 H5 125.6 . .
N2 C5 N1 108.9(4) . .
N2 C5 H5 125.6 . .
N2 C6 H6C 109.2 . .
N2 C6 H6D 109.2 . .
N2 C6 C7 112.2(3) . .
H6C C6 H6D 107.9 . .
C7 C6 H6C 109.2 . .
C7 C6 H6D 109.2 . .
C8 C7 C6 120.0(4) . .
C8 C7 C12 120.5(4) . .
C12 C7 C6 119.5(4) . .
C7 C8 C9 118.1(4) . .
C7 C8 C14 122.6(4) . .
C9 C8 C14 119.3(4) . .
C8 C9 H9 118.5 . .
C10 C9 C8 122.9(4) . .
C10 C9 H9 118.5 . .
C9 C10 C11 118.3(4) . .
C9 C10 C13 120.2(4) . .
C11 C10 C13 121.5(4) . .
C10 C11 C16 118.2(4) . .
C12 C11 C10 120.6(4) . .
C12 C11 C16 121.3(4) . .
C7 C12 C15 120.3(4) . .
C11 C12 C7 119.6(4) . .
C11 C12 C15 120.0(4) . .
C10 C13 H13A 108(3) . .
C10 C13 H13B 113(3) . .
C10 C13 H13C 109(4) . .
H13A C13 H13B 102(4) . .
H13A C13 H13C 114(5) . .
H13B C13 H13C 110(5) . .
C8 C14 H14A 109.5 . .
C8 C14 H14B 109.5 . .
C8 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 C11 111.8(3) . .
N4 C16 H16A 109.3 . .
N4 C16 H16B 109.3 . .
C11 C16 H16A 109.3 . .
C11 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
N3 C17 H17 125.7 . .
N4 C17 N3 108.6(4) . .
N4 C17 H17 125.7 . .
N4 C18 H18 126.2 . .
C19 C18 N4 107.7(4) . .
C19 C18 H18 126.2 . .
N3 C19 H19 126.6 . .
C18 C19 N3 106.8(4) . .
C18 C19 H19 126.6 . .
N3 C20 H20A 108.9 . .
N3 C20 H20B 108.9 . .
N3 C20 C21 113.3(3) . .
H20A C20 H20B 107.7 . .
C21 C20 H20A 108.9 . .
C21 C20 H20B 108.9 . .
O3 C21 Ca1 64.3(2) . .
O3 C21 C20 114.6(4) . .
O4 C21 Ca1 61.6(2) . .
O4 C21 O3 124.5(4) . .
O4 C21 C20 120.9(4) . .
C20 C21 Ca1 165.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 Ca1 4.1280(17) 2_666
Ca1 O1 2.349(3) .
Ca1 O2 2.324(3) 2_566
Ca1 O3 2.552(3) .
Ca1 O3 2.442(3) 2_666
Ca1 O4 2.493(3) .
Ca1 O5 2.396(3) .
Ca1 O6 2.409(3) .
Ca1 C1 3.205(5) .
Ca1 C21 2.833(4) .
O1 C1 1.266(5) .
O2 Ca1 2.324(3) 2_566
O2 C1 1.246(5) .
O3 Ca1 2.442(3) 2_666
O3 C21 1.265(5) .
O4 C21 1.243(5) .
O5 H5A 0.9386 .
O5 H5B 0.9572 .
O6 H6A 0.8622 .
O6 H6B 0.7787 .
O7 H7A 0.8501 .
O7 H7B 0.8820 .
O8A H8AA 0.8499 .
O8A H8AB 0.8499 .
O8B H8BA 0.8502 .
O8B H8BB 0.8497 .
O9 H9A 0.8505 .
O9 H9B 0.8491 .
N1 C2 1.465(5) .
N1 C3 1.375(6) .
N1 C5 1.329(6) .
N2 C4 1.376(5) .
N2 C5 1.326(6) .
N2 C6 1.483(5) .
N3 C17 1.329(6) .
N3 C19 1.372(6) .
N3 C20 1.463(5) .
N4 C16 1.495(5) .
N4 C17 1.328(5) .
N4 C18 1.366(6) .
C1 C2 1.513(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3 0.9300 .
C3 C4 1.358(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6C 0.9700 .
C6 H6D 0.9700 .
C6 C7 1.518(6) .
C7 C8 1.398(6) .
C7 C12 1.408(6) .
C8 C9 1.401(6) .
C8 C14 1.504(6) .
C9 H9 0.9300 .
C9 C10 1.380(6) .
C10 C11 1.407(6) .
C10 C13 1.514(7) .
C11 C12 1.399(6) .
C11 C16 1.508(6) .
C12 C15 1.505(6) .
C13 H13A 0.93(6) .
C13 H13B 1.00(5) .
C13 H13C 0.78(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C18 C19 1.346(7) .
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.521(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Ca1 O1 C1 O2 5.2(6) .
Ca1 O1 C1 C2 -172.6(3) .
Ca1 O3 C21 Ca1 129.3(5) 2_666
Ca1 O3 C21 O4 13.3(5) .
Ca1 O3 C21 O4 142.6(4) 2_666
Ca1 O3 C21 C20 -35.0(7) 2_666
Ca1 O3 C21 C20 -164.4(3) .
Ca1 O4 C21 O3 -13.6(5) .
Ca1 O4 C21 C20 163.9(4) .
Ca1 C1 C2 N1 -169.5(4) .
O1 C1 C2 N1 -159.6(4) .
O2 C1 C2 N1 22.5(6) .
N1 C3 C4 N2 -1.2(5) .
N2 C6 C7 C8 112.1(4) .
N2 C6 C7 C12 -69.6(5) .
N3 C20 C21 Ca1 107.1(12) .
N3 C20 C21 O3 -170.9(4) .
N3 C20 C21 O4 11.3(6) .
N4 C18 C19 N3 0.6(6) .
C2 N1 C3 C4 176.7(4) .
C2 N1 C5 N2 -176.4(4) .
C3 N1 C2 C1 -88.7(5) .
C3 N1 C5 N2 -0.7(5) .
C4 N2 C5 N1 0.0(5) .
C4 N2 C6 C7 160.7(4) .
C5 N1 C2 C1 86.1(5) .
C5 N1 C3 C4 1.2(5) .
C5 N2 C4 C3 0.8(5) .
C5 N2 C6 C7 -21.1(6) .
C6 N2 C4 C3 179.2(4) .
C6 N2 C5 N1 -178.5(4) .
C6 C7 C8 C9 177.8(4) .
C6 C7 C8 C14 -2.5(6) .
C6 C7 C12 C11 -178.8(4) .
C6 C7 C12 C15 0.8(6) .
C7 C8 C9 C10 1.4(6) .
C8 C7 C12 C11 -0.4(6) .
C8 C7 C12 C15 179.2(4) .
C8 C9 C10 C11 -1.3(6) .
C8 C9 C10 C13 178.8(4) .
C9 C10 C11 C12 0.3(6) .
C9 C10 C11 C16 -179.2(4) .
C10 C11 C12 C7 0.6(6) .
C10 C11 C12 C15 -179.1(4) .
C10 C11 C16 N4 -79.7(5) .
C12 C7 C8 C9 -0.5(6) .
C12 C7 C8 C14 179.2(4) .
C12 C11 C16 N4 100.8(5) .
C13 C10 C11 C12 -179.8(4) .
C13 C10 C11 C16 0.7(6) .
C14 C8 C9 C10 -178.3(4) .
C16 N4 C17 N3 -179.4(4) .
C16 N4 C18 C19 178.8(4) .
C16 C11 C12 C7 -180.0(4) .
C16 C11 C12 C15 0.4(6) .
C17 N3 C19 C18 -1.0(6) .
C17 N3 C20 C21 -91.0(5) .
C17 N4 C16 C11 -16.9(6) .
C17 N4 C18 C19 0.0(6) .
C18 N4 C16 C11 164.5(4) .
C18 N4 C17 N3 -0.6(5) .
C19 N3 C17 N4 1.0(5) .
C19 N3 C20 C21 85.4(5) .
C20 N3 C17 N4 177.9(4) .
C20 N3 C19 C18 -177.9(4) .
