#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:16:58 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224909.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_7224909
loop_
_publ_author_name
'Danylyuk, Oksana'
'Butkiewicz, Helena'
'Sashuk, Volodymyr'
_publ_section_title
;
 Host--guest complexes of cucurbit[6]uril with the trypanocide drug
 diminazene and its degradation product 4-aminobenzamidine
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4905
_journal_paper_doi               10.1039/C6CE00257A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C86 H92 Ca2 Cl5.5 N54 O77'
_chemical_formula_weight         3461.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-25 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.389(2)
_cell_angle_beta                 94.251(2)
_cell_angle_gamma                109.497(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8539(3)
_cell_length_b                   19.7194(3)
_cell_length_c                   26.8892(5)
_cell_measurement_reflns_used    24667
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      71.92
_cell_measurement_theta_min      2.97
_cell_volume                     7771.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.29
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55356
_diffrn_reflns_theta_full        72.12
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3543
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         29924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1752P)²+15.2972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3010
_reflns_number_gt                24928
_reflns_number_total             29924
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6ce00257a1.cif
_cod_data_source_block           q6_dim_ca
_cod_depositor_comments
'Adding full bibliography for 7224907--7224910.cif.'
_cod_original_cell_volume        7771.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C86 H92 Ca2 Cl5.50 N54 O77'
_cod_database_code               7224909
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.14236(5) 0.47002(4) 0.42354(3) 0.02526(18) Uani 1 1 d . . .
Ca2 Ca -0.16070(6) -0.02818(4) -0.09465(3) 0.0316(2) Uani 1 1 d . . .
C3X C 0.2550(3) 0.2406(2) -0.01395(16) 0.0261(8) Uani 1 1 d . . .
H3X H 0.2702 0.1979 -0.0219 0.031 Uiso 1 1 calc R . .
C2X C 0.1739(3) 0.2351(2) 0.00509(15) 0.0256(8) Uani 1 1 d . . .
N1X N 0.1148(3) 0.1691(2) 0.01161(19) 0.0453(10) Uani 1 1 d . . .
H1X1 H 0.1277 0.1290 0.0037 0.054 Uiso 1 1 calc R . .
H1X2 H 0.0640 0.1667 0.0237 0.054 Uiso 1 1 calc R . .
C1X C 0.1545(3) 0.2995(2) 0.01686(16) 0.0272(8) Uani 1 1 d . . .
H1X H 0.1001 0.2975 0.0303 0.033 Uiso 1 1 calc R . .
O1W O 0.1035(2) 0.45889(17) 0.50769(13) 0.0398(7) Uani 1 1 d . . .
O4W O 0.0121(2) 0.49910(17) 0.39973(15) 0.0407(8) Uani 1 1 d . . .
C3Y C 0.2607(3) 0.7496(2) 0.51677(16) 0.0251(8) Uani 1 1 d . . .
H3Y H 0.2792 0.7124 0.5276 0.030 Uiso 1 1 calc R . .
O6W O -0.0335(2) -0.06421(17) -0.10205(15) 0.0437(8) Uani 1 1 d . . .
C4Y C 0.3216(3) 0.8201(2) 0.52318(16) 0.0248(8) Uani 1 1 d . . .
H4Y H 0.3813 0.8309 0.5390 0.030 Uiso 1 1 calc R . .
C7X C 0.3551(2) 0.4416(2) -0.01818(15) 0.0234(7) Uani 1 1 d . . .
C5Y C 0.2977(2) 0.87593(19) 0.50695(14) 0.0207(7) Uani 1 1 d . . .
C6X C 0.2129(3) 0.3655(2) 0.00930(15) 0.0247(7) Uani 1 1 d . . .
H6X H 0.1980 0.4083 0.0175 0.030 Uiso 1 1 calc R . .
C4X C 0.3134(2) 0.3070(2) -0.02139(14) 0.0230(7) Uani 1 1 d . . .
H4X H 0.3681 0.3091 -0.0344 0.028 Uiso 1 1 calc R . .
C5X C 0.2936(2) 0.37082(19) -0.01017(14) 0.0213(7) Uani 1 1 d . . .
C6Y C 0.2091(3) 0.8585(2) 0.48377(16) 0.0246(8) Uani 1 1 d . . .
H6Y H 0.1911 0.8956 0.4723 0.030 Uiso 1 1 calc R . .
C1Y C 0.1477(3) 0.7881(2) 0.47734(16) 0.0269(8) Uani 1 1 d . . .
H1Y H 0.0883 0.7774 0.4611 0.032 Uiso 1 1 calc R . .
O7W O -0.1523(3) -0.0349(2) -0.18691(14) 0.0562(11) Uani 1 1 d . . .
O2W O 0.2538(3) 0.4160(2) 0.4356(3) 0.089(2) Uani 1 1 d . . .
C2Y C 0.1710(3) 0.7325(2) 0.49420(16) 0.0255(8) Uani 1 1 d . . .
O3W O 0.1454(4) 0.4136(2) 0.3391(2) 0.0846(18) Uani 1 1 d . . .
O5W O -0.0928(3) 0.0220(4) -0.00906(17) 0.097(2) Uani 1 1 d . . .
O8W O -0.2720(3) 0.0176(2) -0.1211(2) 0.0680(13) Uani 1 1 d . . .
N2X N 0.3520(2) 0.50263(17) 0.00724(14) 0.0280(7) Uani 1 1 d . . .
H2X1 H 0.3890 0.5450 0.0025 0.034 Uiso 1 1 calc R . .
H2X2 H 0.3129 0.5012 0.0290 0.034 Uiso 1 1 calc R . .
N3X N 0.4135(2) 0.44373(18) -0.05084(14) 0.0292(7) Uani 1 1 d . . .
H3X1 H 0.4505 0.4861 -0.0556 0.035 Uiso 1 1 calc R . .
H3X2 H 0.4156 0.4028 -0.0679 0.035 Uiso 1 1 calc R . .
N2Y N 0.3504(2) 0.99613(17) 0.48528(14) 0.0273(7) Uani 1 1 d . . .
H2Y1 H 0.3890 1.0412 0.4897 0.033 Uiso 1 1 calc R . .
H2Y2 H 0.3037 0.9812 0.4614 0.033 Uiso 1 1 calc R . .
N3Y N 0.4318(2) 0.97332(18) 0.54988(15) 0.0319(8) Uani 1 1 d . . .
H3Y1 H 0.4705 1.0184 0.5544 0.038 Uiso 1 1 calc R . .
H3Y2 H 0.4396 0.9431 0.5693 0.038 Uiso 1 1 calc R . .
C7Y C 0.3623(2) 0.95127(19) 0.51424(15) 0.0231(7) Uani 1 1 d . . .
N1Y N 0.1095(3) 0.6621(2) 0.48881(16) 0.0368(8) Uani 1 1 d . . .
H1Y1 H 0.0539 0.6516 0.4744 0.044 Uiso 1 1 calc R . .
H1Y2 H 0.1260 0.6279 0.4998 0.044 Uiso 1 1 calc R . .
Cl1 Cl -0.10887(11) 0.08211(9) -0.25542(6) 0.0735(6) Uani 1 1 d . . .
Cl2 Cl 0.17467(14) 0.14254(13) -0.30510(6) 0.0788(6) Uani 1 1 d . . .
Cl3 Cl -0.22836(15) 0.25814(12) -0.19414(7) 0.0540(7) Uani 0.724(7) 1 d P A 1
O32W O -0.1642(7) 0.4273(4) -0.1923(4) 0.106(4) Uani 0.724(7) 1 d P A 1
Cl3A Cl -0.1776(7) 0.3585(12) -0.1805(4) 0.161(9) Uani 0.276(7) 1 d P A 2
Cl4 Cl 0.1089(3) 0.24547(19) 0.29979(13) 0.0342(15) Uani 0.354(10) 1 d P B 1
O39W O 0.2974(9) 0.2928(18) 0.3812(8) 0.141(14) Uani 0.354(10) 1 d P B 1
O41W O 0.3090(5) 1.2412(5) 0.4469(7) 0.141(7) Uani 0.646(10) 1 d P B 2
Cl4A Cl 0.0784(13) 0.2538(6) 0.2871(7) 0.362(11) Uani 0.646(10) 1 d P B 2
O39A O 0.2740(13) 0.3058(6) 0.3624(9) 0.186(11) Uani 0.646(10) 1 d P B 2
O9W O 0.0501(2) 0.33069(19) -0.23899(13) 0.0440(8) Uani 1 1 d . . .
Cl5 Cl 0.4306(2) 0.47047(19) 0.5095(3) 0.107(2) Uani 0.50 1 d P C -1
O59W O 0.2997(9) 0.4075(9) 0.5684(7) 0.147(8) Uani 0.50 1 d P D -1
O11W O -0.1769(4) 0.1026(2) 0.0822(3) 0.0918(19) Uani 1 1 d . . .
O12W O 0.2966(4) 0.4668(3) 0.29226(18) 0.094(2) Uani 1 1 d . . .
O13W O 0.0120(4) 0.4646(3) -0.2118(2) 0.0826(16) Uani 1 1 d . . .
O14W O -0.2283(3) 0.6126(3) 0.2680(2) 0.0772(15) Uani 1 1 d . . .
O15W O 0.1566(5) 0.7752(4) 0.7849(2) 0.101(2) Uani 1 1 d . . .
Cl6 Cl 0.6845(5) 0.2599(4) 0.1660(3) 0.129(2) Uani 0.50 1 d P E 1
O61W O 0.695(2) 0.3800(12) 0.2105(11) 0.39(2) Uani 0.794(16) 1 d P F 1
O40W O -0.1969(9) 0.4273(6) 0.2954(4) 0.136(5) Uani 0.794(16) 1 d P F 1
Cl6A Cl 0.6335(12) 0.209(2) 0.1768(12) 0.67(4) Uani 0.50 1 d P G 2
O61A O 0.6590(16) 0.3729(13) 0.2609(10) 0.065(8) Uiso 0.206(16) 1 d P F 2
O17W O -0.0267(6) -0.0993(4) -0.2274(2) 0.109(2) Uani 1 1 d . . .
O18W O 0.3189(6) 0.5905(3) 0.2497(3) 0.109(2) Uani 1 1 d . . .
O19W O -0.0074(6) 0.6703(4) 0.7617(3) 0.111(2) Uani 1 1 d . . .
O20W O 0.1397(6) 0.5698(4) -0.1508(3) 0.108(2) Uani 1 1 d . . .
O23W O 0.0047(7) 0.5415(3) -0.2853(3) 0.126(3) Uani 1 1 d . . .
O24W O -0.3086(5) 0.5151(4) 0.1770(3) 0.104(2) Uani 1 1 d . . .
O25W O -0.1996(4) 0.5504(3) 0.3594(4) 0.145(4) Uani 1 1 d . . .
O26W O 0.2636(6) -0.0094(5) -0.2178(3) 0.084(3) Uiso 0.716(16) 1 d P H 1
O26A O 0.2127(18) -0.0083(14) -0.2591(10) 0.100(9) Uiso 0.284(16) 1 d P . 2
O22W O 0.2726(4) 1.1211(4) 0.5488(3) 0.074(3) Uani 0.685(11) 1 d P I 1
O27W O 0.3347(6) 1.1043(3) 0.6440(4) 0.077(3) Uani 0.685(11) 1 d P I 1
O35W O 0.5056(6) 1.1548(6) 0.6963(4) 0.097(4) Uani 0.685(11) 1 d P I 1
O55W O 0.5370(13) 1.2144(11) 0.7917(7) 0.085(6) Uiso 0.315(11) 1 d P I 2
O27A O 0.2827(15) 1.1077(9) 0.6037(12) 0.107(9) Uani 0.315(11) 1 d P I 2
O35A O 0.4490(18) 1.1549(16) 0.6689(10) 0.112(8) Uani 0.315(11) 1 d P I 2
O29W O 0.1259(6) 0.9841(4) 0.7117(3) 0.130(3) Uani 1 1 d . . .
O30W O -0.3308(6) 0.6999(5) 0.2848(3) 0.129(3) Uani 1 1 d . . .
O28W O 0.2098(6) 1.0994(3) 0.4119(4) 0.131(3) Uani 1 1 d . . .
O33W O -0.2685(6) 0.0897(4) -0.2036(3) 0.116(2) Uani 1 1 d . . .
O31W O 0.2985(6) 0.6654(3) 0.0987(4) 0.151(4) Uani 1 1 d . . .
O34W O -0.1361(6) 0.0959(5) 0.1771(3) 0.131(3) Uani 1 1 d . . .
O36W O -0.4166(7) 0.6475(7) 0.3618(4) 0.124(5) Uani 0.745(18) 1 d P . .
O36A O -0.3816(11) 0.6192(10) 0.3837(7) 0.056(6) Uani 0.255(18) 1 d P . .
O38W O 0.4702(7) 0.8392(5) 0.7584(3) 0.163(5) Uani 1 1 d . . .
O42W O 0.2819(4) 1.2568(5) 0.5398(7) 0.231(8) Uani 1 1 d . . .
O44W O 0.4520(8) 0.3670(7) 0.3263(5) 0.084(4) Uiso 0.481(10) 1 d P J 1
O37W O 0.4258(7) 0.2424(5) 0.2582(4) 0.070(3) Uiso 0.519(10) 1 d P J 2
O44A O 0.5347(10) 0.3884(8) 0.2897(6) 0.110(5) Uiso 0.519(10) 1 d P J 2
O45W O 0.4780(9) 0.4958(8) 0.3077(5) 0.103(4) Uiso 0.519(10) 1 d P J 2
O46W O -0.2443(8) -0.1586(6) -0.2620(4) 0.050(4) Uani 0.334(14) 1 d P K 1
O46A O -0.3247(13) -0.1169(7) -0.2551(6) 0.185(9) Uani 0.666(14) 1 d P K 2
O47W O 0.273(2) 0.7009(18) -0.0683(13) 0.047(9) Uiso 0.122(13) 1 d P L 1
O21W O 0.2582(5) 0.5745(4) -0.0712(3) 0.095(2) Uiso 0.878(13) 1 d P L 2
O47A O 0.2863(6) 0.7151(11) -0.0119(11) 0.289(14) Uani 0.878(13) 1 d P L 2
O62W O 0.2983(11) 0.801(3) 0.0182(14) 0.60(4) Uani 0.878(13) 1 d P L 2
O48W O 0.6421(8) 0.9603(6) 0.6639(6) 0.163(7) Uani 0.724(11) 1 d P M 1
O49W O 0.5263(13) 1.0347(6) 0.7044(7) 0.247(13) Uani 0.724(11) 1 d P M 1
O57W O 0.7385(13) 0.9356(7) 0.6784(6) 0.061(5) Uani 0.276(11) 1 d P M 2
O48A O 0.6105(15) 0.9799(12) 0.7267(8) 0.085(7) Uani 0.276(11) 1 d P M 2
O50W O -0.4731(9) 0.0095(7) -0.0944(5) 0.080(4) Uiso 0.468(11) 1 d P N 1
O43W O 0.4271(6) 0.9678(6) 0.7807(5) 0.072(3) Uani 0.468(11) 1 d P N 1
O60W O -0.5223(12) -0.0251(10) -0.0283(7) 0.140(6) Uiso 0.532(11) 1 d P . 2
O50A O -0.3881(14) 0.0653(14) -0.0727(9) 0.196(11) Uani 0.532(11) 1 d P N 2
O50B O -0.4913(13) 0.0608(13) -0.1395(9) 0.204(13) Uani 0.532(11) 1 d P N 2
O51W O -0.0727(18) -0.0471(11) -0.3174(8) 0.370(16) Uani 1 1 d . . .
O52W O -0.4599(11) 0.4787(16) 0.2195(7) 0.243(16) Uani 0.770(19) 1 d P O 1
O53W O 0.5033(14) 0.3568(10) -0.2091(5) 0.248(13) Uani 0.770(19) 1 d P O 1
O52A O -0.439(4) 0.4411(17) 0.224(2) 0.111(17) Uani 0.230(19) 1 d P O 2
O58W O -0.4647(16) 0.5693(17) 0.1911(11) 0.088(11) Uani 0.230(19) 1 d P O 2
O54W O -0.3199(12) 0.1374(9) 0.0771(7) 0.284(11) Uani 1 1 d . . .
O24 O 0.16322(18) 0.59022(14) 0.58356(11) 0.0244(5) Uani 1 1 d . . .
O18 O 0.44483(19) 0.89938(15) 0.63288(12) 0.0313(6) Uani 1 1 d . . .
O19 O 0.26423(17) 0.55954(14) 0.48154(11) 0.0252(6) Uani 1 1 d . . .
O21 O -0.01122(18) 0.62898(14) 0.37037(11) 0.0278(6) Uani 1 1 d . . .
O17 O 0.24649(19) 0.95920(14) 0.60577(11) 0.0282(6) Uani 1 1 d . . .
O20 O 0.18794(17) 0.56545(14) 0.37557(11) 0.0252(6) Uani 1 1 d . . .
O14 O 0.42773(18) 0.88654(14) 0.41950(12) 0.0285(6) Uani 1 1 d . . .
O22 O -0.0983(2) 0.67498(14) 0.46848(12) 0.0302(6) Uani 1 1 d . . .
O23 O -0.03076(18) 0.64755(14) 0.58440(11) 0.0266(6) Uani 1 1 d . . .
O13 O 0.54360(19) 0.86278(14) 0.53303(13) 0.0324(7) Uani 1 1 d . . .
O15 O 0.22989(19) 0.95370(14) 0.39266(12) 0.0294(6) Uani 1 1 d . . .
O16 O 0.13374(19) 0.99728(14) 0.49207(12) 0.0305(6) Uani 1 1 d . . .
N46 N 0.0845(2) 0.73779(16) 0.63850(13) 0.0245(7) Uani 1 1 d . . .
N37 N 0.3869(2) 0.63088(17) 0.53961(13) 0.0241(6) Uani 1 1 d . . .
N29 N 0.1964(2) 0.83838(17) 0.34521(14) 0.0259(7) Uani 1 1 d . . .
N33 N 0.0948(2) 0.89174(16) 0.60107(14) 0.0249(7) Uani 1 1 d . . .
N34 N 0.1950(2) 0.86055(17) 0.64625(13) 0.0256(7) Uani 1 1 d . . .
N28 N 0.3245(2) 0.79837(17) 0.35766(13) 0.0246(7) Uani 1 1 d . . .
N44 N -0.0789(2) 0.78736(17) 0.51607(14) 0.0267(7) Uani 1 1 d . . .
N38 N 0.4009(2) 0.62460(16) 0.45782(13) 0.0234(6) Uani 1 1 d . . .
N43 N -0.0771(2) 0.77809(18) 0.43301(14) 0.0270(7) Uani 1 1 d . . .
N26 N 0.5027(2) 0.75179(17) 0.47820(14) 0.0265(7) Uani 1 1 d . . .
N35 N 0.3217(2) 0.81941(17) 0.66029(13) 0.0264(7) Uani 1 1 d . . .
N41 N 0.1006(2) 0.71008(17) 0.33605(13) 0.0245(7) Uani 1 1 d . . .
N39 N 0.3364(2) 0.63888(16) 0.37778(13) 0.0229(6) Uani 1 1 d . . .
N48 N 0.3134(2) 0.65477(17) 0.61244(13) 0.0252(7) Uani 1 1 d . . .
C69 C 0.0087(2) 0.71165(19) 0.60395(15) 0.0227(7) Uani 1 1 d . . .
N47 N 0.2110(2) 0.69560(17) 0.64396(13) 0.0259(7) Uani 1 1 d . . .
N25 N 0.5021(2) 0.75241(18) 0.56052(15) 0.0298(7) Uani 1 1 d . . .
N45 N -0.0158(2) 0.76938(17) 0.59515(14) 0.0261(7) Uani 1 1 d . . .
N32 N 0.0216(2) 0.91463(17) 0.52604(14) 0.0278(7) Uani 1 1 d . . .
N42 N -0.0140(2) 0.74238(18) 0.35937(14) 0.0263(7) Uani 1 1 d . . .
N31 N 0.0102(2) 0.90896(18) 0.44249(14) 0.0286(7) Uani 1 1 d . . .
N27 N 0.4275(2) 0.76817(17) 0.40100(14) 0.0259(7) Uani 1 1 d . . .
C62 C 0.3781(3) 0.59750(19) 0.40401(16) 0.0248(8) Uani 1 1 d . . .
H62A H 0.4337 0.5981 0.3893 0.030 Uiso 1 1 calc R . .
H62B H 0.3366 0.5460 0.3983 0.030 Uiso 1 1 calc R . .
C61 C 0.3425(2) 0.60092(19) 0.49189(15) 0.0221(7) Uani 1 1 d . . .
N40 N 0.2285(2) 0.66990(16) 0.34058(13) 0.0237(6) Uani 1 1 d . . .
C67 C -0.0863(2) 0.7403(2) 0.47252(16) 0.0258(8) Uani 1 1 d . . .
C63 C 0.2454(2) 0.61989(19) 0.36596(14) 0.0214(7) Uani 1 1 d . . .
N30 N 0.0844(2) 0.87091(18) 0.37320(14) 0.0269(7) Uani 1 1 d . . .
C39 C 0.3968(2) 0.82437(19) 0.39543(16) 0.0231(7) Uani 1 1 d . . .
N36 N 0.4269(2) 0.77858(19) 0.63227(14) 0.0292(7) Uani 1 1 d . . .
C68 C -0.0965(2) 0.7623(2) 0.56354(17) 0.0269(8) Uani 1 1 d . . .
H68A H -0.1289 0.7907 0.5822 0.032 Uiso 1 1 calc R . .
H68B H -0.1364 0.7103 0.5562 0.032 Uiso 1 1 calc R . .
C65 C 0.0222(3) 0.6881(2) 0.35699(15) 0.0251(8) Uani 1 1 d . . .
C44 C 0.0588(3) 0.9407(2) 0.57805(17) 0.0290(8) Uani 1 1 d . . .
H44A H 0.0113 0.9488 0.5975 0.035 Uiso 1 1 calc R . .
H44B H 0.1077 0.9885 0.5810 0.035 Uiso 1 1 calc R . .
C64 C 0.1409(3) 0.6586(2) 0.31439(15) 0.0251(8) Uani 1 1 d . . .
H64A H 0.1002 0.6083 0.3152 0.030 Uiso 1 1 calc R . .
H64B H 0.1466 0.6627 0.2785 0.030 Uiso 1 1 calc R . .
C45 C 0.1851(3) 0.90926(19) 0.61644(15) 0.0235(7) Uani 1 1 d . . .
C46 C 0.2800(3) 0.8723(2) 0.67680(16) 0.0281(8) Uani 1 1 d . . .
H46A H 0.3224 0.9219 0.6758 0.034 Uiso 1 1 calc R . .
H46B H 0.2693 0.8706 0.7125 0.034 Uiso 1 1 calc R . .
C48 C 0.5116(3) 0.7805(2) 0.61376(18) 0.0323(9) Uani 1 1 d . . .
H48A H 0.5541 0.8317 0.6208 0.039 Uiso 1 1 calc R . .
H48B H 0.5384 0.7517 0.6328 0.039 Uiso 1 1 calc R . .
C49 C 0.4807(2) 0.6761(2) 0.53944(16) 0.0261(8) Uani 1 1 d . . .
H49 H 0.5236 0.6553 0.5551 0.031 Uiso 1 1 calc R . .
C70 C 0.1243(3) 0.6905(2) 0.66008(16) 0.0272(8) Uani 1 1 d . . .
H70A H 0.1318 0.7036 0.6975 0.033 Uiso 1 1 calc R . .
H70B H 0.0824 0.6393 0.6502 0.033 Uiso 1 1 calc R . .
C66 C -0.0947(3) 0.7405(2) 0.38104(16) 0.0275(8) Uani 1 1 d . . .
H66A H -0.1333 0.6888 0.3794 0.033 Uiso 1 1 calc R . .
H66B H -0.1286 0.7631 0.3605 0.033 Uiso 1 1 calc R . .
C71 C 0.2236(3) 0.64186(19) 0.61058(15) 0.0227(7) Uani 1 1 d . . .
C37 C 0.5188(2) 0.7958(2) 0.52424(17) 0.0269(8) Uani 1 1 d . . .
C42 C 0.0398(3) 0.9200(2) 0.39336(17) 0.0295(8) Uani 1 1 d . . .
H42A H -0.0134 0.9135 0.3689 0.035 Uiso 1 1 calc R . .
H42B H 0.0816 0.9710 0.3966 0.035 Uiso 1 1 calc R . .
C40 C 0.2872(3) 0.8462(2) 0.33488(17) 0.0280(8) Uani 1 1 d . . .
H40A H 0.3269 0.8975 0.3475 0.034 Uiso 1 1 calc R . .
H40B H 0.2870 0.8360 0.2977 0.034 Uiso 1 1 calc R . .
C54 C 0.0381(3) 0.8031(2) 0.33729(16) 0.0267(8) Uani 1 1 d . . .
H54 H 0.0011 0.8111 0.3085 0.032 Uiso 1 1 calc R . .
C43 C 0.0633(3) 0.9452(2) 0.48738(17) 0.0270(8) Uani 1 1 d . . .
C59 C 0.2951(3) 0.7466(2) 0.67219(15) 0.0258(8) Uani 1 1 d . . .
H59 H 0.2956 0.7477 0.7095 0.031 Uiso 1 1 calc R . .
C53 C 0.1159(3) 0.7795(2) 0.31901(16) 0.0254(8) Uani 1 1 d . . .
H53 H 0.1143 0.7739 0.2813 0.030 Uiso 1 1 calc R . .
C72 C 0.3503(3) 0.6058(2) 0.58427(16) 0.0248(8) Uani 1 1 d . . .
H72A H 0.3024 0.5571 0.5737 0.030 Uiso 1 1 calc R . .
H72B H 0.3987 0.5999 0.6068 0.030 Uiso 1 1 calc R . .
C51 C 0.3865(2) 0.70547(19) 0.36064(15) 0.0232(7) Uani 1 1 d . . .
H51 H 0.4310 0.6979 0.3379 0.028 Uiso 1 1 calc R . .
C47 C 0.4019(3) 0.8383(2) 0.64107(15) 0.0269(8) Uani 1 1 d . . .
C56 C -0.0677(3) 0.8604(2) 0.50787(17) 0.0276(8) Uani 1 1 d . . .
H56 H -0.1163 0.8771 0.5208 0.033 Uiso 1 1 calc R . .
C38 C 0.5127(2) 0.7801(2) 0.43106(17) 0.0261(8) Uani 1 1 d . . .
H38A H 0.5474 0.8333 0.4391 0.031 Uiso 1 1 calc R . .
H38B H 0.5481 0.7565 0.4106 0.031 Uiso 1 1 calc R . .
C60 C 0.3670(3) 0.7170(2) 0.65121(15) 0.0258(8) Uani 1 1 d . . .
H60 H 0.3999 0.7019 0.6782 0.031 Uiso 1 1 calc R . .
C50 C 0.4875(2) 0.6762(2) 0.48213(16) 0.0255(8) Uani 1 1 d . . .
H50 H 0.5383 0.6608 0.4712 0.031 Uiso 1 1 calc R . .
C58 C 0.1096(3) 0.81558(19) 0.65848(15) 0.0240(7) Uani 1 1 d . . .
H58 H 0.1059 0.8250 0.6957 0.029 Uiso 1 1 calc R . .
C57 C 0.0396(2) 0.83731(19) 0.62754(16) 0.0244(8) Uani 1 1 d . . .
H57 H 0.0032 0.8579 0.6500 0.029 Uiso 1 1 calc R . .
C55 C -0.0726(3) 0.8528(2) 0.44939(17) 0.0283(8) Uani 1 1 d . . .
H55 H -0.1271 0.8612 0.4343 0.034 Uiso 1 1 calc R . .
C41 C 0.1756(3) 0.8935(2) 0.37232(16) 0.0255(8) Uani 1 1 d . . .
C52 C 0.3111(3) 0.72484(19) 0.33227(15) 0.0242(7) Uani 1 1 d . . .
H52 H 0.3169 0.7227 0.2953 0.029 Uiso 1 1 calc R . .
O3 O 0.45255(19) 0.44097(15) 0.08579(12) 0.0293(6) Uani 1 1 d . . .
O10 O 0.1402(2) 0.04468(15) -0.07746(12) 0.0327(6) Uani 1 1 d . . .
O2 O 0.2582(2) 0.51516(15) 0.09222(12) 0.0331(7) Uani 1 1 d . . .
O6 O 0.2076(2) 0.39095(15) -0.11690(12) 0.0323(6) Uani 1 1 d . . .
O12 O -0.0848(2) 0.18268(15) 0.01310(12) 0.0315(6) Uani 1 1 d . . .
O5 O 0.40578(19) 0.32341(16) -0.12593(12) 0.0320(6) Uani 1 1 d . . .
O1 O 0.1266(2) 0.48952(15) -0.01815(13) 0.0337(7) Uani 1 1 d . . .
O8 O 0.22820(19) 0.14982(15) 0.13563(11) 0.0300(6) Uani 1 1 d . . .
O4 O 0.53241(19) 0.35102(16) -0.01557(12) 0.0328(6) Uani 1 1 d . . .
O11 O -0.0540(2) 0.08759(15) -0.09719(12) 0.0321(6) Uani 1 1 d . . .
O7 O 0.0307(2) 0.20565(15) 0.12326(12) 0.0314(6) Uani 1 1 d . . .
O9 O 0.27495(19) 0.07410(15) 0.03815(12) 0.0316(6) Uani 1 1 d . . .
N23 N 0.0459(2) 0.14942(17) -0.14757(13) 0.0265(7) Uani 1 1 d . . .
N6 N 0.4642(2) 0.33965(18) 0.11514(14) 0.0276(7) Uani 1 1 d . . .
N24 N -0.0494(2) 0.19911(19) -0.11591(14) 0.0282(7) Uani 1 1 d . . .
N22 N 0.1716(2) 0.10640(18) -0.14418(14) 0.0288(7) Uani 1 1 d . . .
N11 N 0.1496(2) 0.26852(17) -0.15491(13) 0.0259(7) Uani 1 1 d . . .
N4 N 0.2407(2) 0.43250(18) 0.14672(14) 0.0301(7) Uani 1 1 d . . .
N20 N 0.3778(2) 0.11638(18) -0.01666(14) 0.0289(7) Uani 1 1 d . . .
N14 N -0.0643(2) 0.30384(19) 0.04207(14) 0.0306(7) Uani 1 1 d . . .
N12 N 0.0572(2) 0.31995(18) -0.11966(13) 0.0273(7) Uani 1 1 d . . .
N17 N 0.2805(2) 0.27321(18) 0.16761(13) 0.0273(7) Uani 1 1 d . . .
N13 N -0.0837(2) 0.26342(18) -0.04097(14) 0.0293(7) Uani 1 1 d . . .
N15 N 0.0282(2) 0.32136(18) 0.12163(14) 0.0295(7) Uani 1 1 d . . .
N10 N 0.2761(2) 0.22486(18) -0.15634(14) 0.0294(7) Uani 1 1 d . . .
N16 N 0.1504(2) 0.31080(18) 0.16062(13) 0.0278(7) Uani 1 1 d . . .
N1 N 0.0032(3) 0.38662(18) -0.05322(15) 0.0322(8) Uani 1 1 d . . .
N9 N 0.3927(2) 0.2058(2) -0.11789(15) 0.0319(8) Uani 1 1 d . . .
N5 N 0.3671(2) 0.38927(17) 0.14562(13) 0.0261(7) Uani 1 1 d . . .
N3 N 0.1184(2) 0.44254(18) 0.10791(14) 0.0300(7) Uani 1 1 d . . .
C31 C 0.3492(3) 0.1126(2) 0.03028(17) 0.0281(8) Uani 1 1 d . . .
C5 C 0.4302(2) 0.3948(2) 0.11256(15) 0.0238(7) Uani 1 1 d . . .
C36 C -0.1188(3) 0.2093(2) -0.08718(17) 0.0323(9) Uani 1 1 d . . .
H36A H -0.1544 0.1619 -0.0783 0.039 Uiso 1 1 calc R . .
H36B H -0.1601 0.2245 -0.1087 0.039 Uiso 1 1 calc R . .
N18 N 0.3765(2) 0.22344(19) 0.13758(14) 0.0287(7) Uani 1 1 d . . .
C10 C 0.2269(3) 0.2652(2) -0.17931(16) 0.0294(8) Uani 1 1 d . . .
H10A H 0.2687 0.3157 -0.1783 0.035 Uiso 1 1 calc R . .
H10B H 0.2062 0.2420 -0.2154 0.035 Uiso 1 1 calc R . .
C19 C 0.4961(3) 0.1984(2) 0.04394(18) 0.0303(9) Uani 1 1 d . . .
H19 H 0.5523 0.1927 0.0591 0.036 Uiso 1 1 calc R . .
C2 C 0.0645(3) 0.4729(2) 0.07830(18) 0.0336(9) Uani 1 1 d . . .
H2A H 0.0169 0.4804 0.0979 0.040 Uiso 1 1 calc R . .
H2B H 0.1035 0.5214 0.0726 0.040 Uiso 1 1 calc R . .
N2 N 0.0224(2) 0.4270(2) 0.02978(15) 0.0327(8) Uani 1 1 d . . .
N19 N 0.4177(2) 0.15852(19) 0.06618(15) 0.0301(7) Uani 1 1 d . . .
C4 C 0.3359(3) 0.4492(2) 0.16247(16) 0.0295(8) Uani 1 1 d . . .
H4A H 0.3478 0.4619 0.1999 0.035 Uiso 1 1 calc R . .
H4B H 0.3711 0.4926 0.1489 0.035 Uiso 1 1 calc R . .
C25 C -0.0784(3) 0.2437(2) 0.00530(16) 0.0285(8) Uani 1 1 d . . .
C1 C 0.0587(3) 0.4392(2) -0.01446(17) 0.0301(8) Uani 1 1 d . . .
C33 C 0.1936(3) 0.0794(2) -0.10371(16) 0.0280(8) Uani 1 1 d . . .
C12 C 0.0253(3) 0.3796(2) -0.10486(18) 0.0336(9) Uani 1 1 d . . .
H12A H -0.0291 0.3728 -0.1285 0.040 Uiso 1 1 calc R . .
H12B H 0.0723 0.4259 -0.1085 0.040 Uiso 1 1 calc R . .
N7 N 0.5083(2) 0.27477(18) 0.04374(14) 0.0293(7) Uani 1 1 d . . .
N21 N 0.2852(2) 0.09565(18) -0.09670(14) 0.0286(7) Uani 1 1 d . . .
C11 C 0.1447(3) 0.3328(2) -0.12909(15) 0.0258(8) Uani 1 1 d . . .
C29 C 0.2889(3) 0.2101(2) 0.14563(15) 0.0256(8) Uani 1 1 d . . .
C28 C 0.2003(3) 0.2759(2) 0.18856(16) 0.0301(8) Uani 1 1 d . . .
H28A H 0.2177 0.3026 0.2240 0.036 Uiso 1 1 calc R . .
H28B H 0.1604 0.2253 0.1893 0.036 Uiso 1 1 calc R . .
C9 C 0.3623(3) 0.2579(2) -0.13251(16) 0.0275(8) Uani 1 1 d . . .
N8 N 0.4870(2) 0.2254(2) -0.03803(15) 0.0323(8) Uani 1 1 d . . .
C26 C -0.0621(3) 0.3001(2) 0.09525(17) 0.0308(9) Uani 1 1 d . . .
H26A H -0.0966 0.2494 0.0989 0.037 Uiso 1 1 calc R . .
H26B H -0.0924 0.3323 0.1115 0.037 Uiso 1 1 calc R . .
C27 C 0.0666(3) 0.2725(2) 0.13381(15) 0.0266(8) Uani 1 1 d . . .
C8 C 0.4832(3) 0.2227(3) -0.09208(18) 0.0353(9) Uani 1 1 d . . .
H8A H 0.5077 0.1854 -0.1067 0.042 Uiso 1 1 calc R . .
H8B H 0.5223 0.2707 -0.0985 0.042 Uiso 1 1 calc R . .
C3 C 0.2098(3) 0.4679(2) 0.11379(16) 0.0289(8) Uani 1 1 d . . .
C35 C -0.0223(3) 0.1402(2) -0.11799(15) 0.0258(8) Uani 1 1 d . . .
C32 C 0.3290(3) 0.0644(2) -0.06187(18) 0.0320(9) Uani 1 1 d . . .
H32A H 0.2829 0.0225 -0.0519 0.038 Uiso 1 1 calc R . .
H32B H 0.3715 0.0455 -0.0794 0.038 Uiso 1 1 calc R . .
C34 C 0.0794(3) 0.0920(2) -0.16535(17) 0.0301(8) Uani 1 1 d . . .
H34A H 0.0756 0.0853 -0.2028 0.036 Uiso 1 1 calc R . .
H34B H 0.0402 0.0457 -0.1566 0.036 Uiso 1 1 calc R . .
C13 C -0.0773(3) 0.3391(2) -0.03727(18) 0.0321(9) Uani 1 1 d . . .
H13 H -0.1332 0.3432 -0.0543 0.039 Uiso 1 1 calc R . .
C22 C 0.2497(3) 0.1454(2) -0.16665(16) 0.0290(8) Uani 1 1 d . . .
H22 H 0.2438 0.1258 -0.2037 0.035 Uiso 1 1 calc R . .
C6 C 0.5375(3) 0.3321(2) 0.08843(17) 0.0300(8) Uani 1 1 d . . .
H6A H 0.5807 0.3217 0.1119 0.036 Uiso 1 1 calc R . .
H6B H 0.5697 0.3792 0.0781 0.036 Uiso 1 1 calc R . .
C20 C 0.4722(3) 0.1635(2) -0.01298(18) 0.0315(9) Uani 1 1 d . . .
H20 H 0.5113 0.1348 -0.0236 0.038 Uiso 1 1 calc R . .
C15 C 0.0827(3) 0.3962(2) 0.14424(17) 0.0301(9) Uani 1 1 d . . .
H15 H 0.0507 0.4187 0.1686 0.036 Uiso 1 1 calc R . .
C24 C -0.0030(3) 0.2495(2) -0.14724(16) 0.0272(8) Uani 1 1 d . . .
H24 H -0.0462 0.2551 -0.1740 0.033 Uiso 1 1 calc R . .
C18 C 0.4321(3) 0.2995(2) 0.15499(16) 0.0276(8) Uani 1 1 d . . .
H18 H 0.4827 0.3050 0.1816 0.033 Uiso 1 1 calc R . .
C7 C 0.5117(2) 0.2900(2) -0.00438(17) 0.0288(8) Uani 1 1 d . . .
C16 C 0.1680(3) 0.3887(2) 0.17128(16) 0.0296(8) Uani 1 1 d . . .
H16 H 0.1766 0.4077 0.2086 0.036 Uiso 1 1 calc R . .
C30 C 0.4108(3) 0.1668(2) 0.11942(18) 0.0313(9) Uani 1 1 d . . .
H30A H 0.3707 0.1198 0.1267 0.038 Uiso 1 1 calc R . .
H30B H 0.4713 0.1780 0.1383 0.038 Uiso 1 1 calc R . .
C17 C 0.3649(3) 0.3342(2) 0.17654(15) 0.0261(8) Uani 1 1 d . . .
H17 H 0.3830 0.3560 0.2134 0.031 Uiso 1 1 calc R . .
C23 C 0.0616(3) 0.2134(2) -0.17075(15) 0.0252(8) Uani 1 1 d . . .
H23 H 0.0476 0.2002 -0.2085 0.030 Uiso 1 1 calc R . .
C21 C 0.3286(3) 0.1327(2) -0.13618(17) 0.0299(8) Uani 1 1 d . . .
H21 H 0.3555 0.1020 -0.1580 0.036 Uiso 1 1 calc R . .
C14 C -0.0636(3) 0.3675(2) 0.02087(18) 0.0317(9) Uani 1 1 d . . .
H14 H -0.1133 0.3847 0.0313 0.038 Uiso 1 1 calc R . .
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'
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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O23 Ca1 O2W 88.38(13) 2_566 .
O23 Ca1 O20 138.62(10) 2_566 .
O2W Ca1 O20 112.23(18) . .
O23 Ca1 O4W 80.99(10) 2_566 .
O2W Ca1 O4W 167.41(14) . .
O20 Ca1 O4W 72.69(10) . .
O23 Ca1 O3W 77.13(13) 2_566 .
O2W Ca1 O3W 77.7(2) . .
O20 Ca1 O3W 73.18(13) . .
O4W Ca1 O3W 93.2(2) . .
O23 Ca1 O19 142.18(11) 2_566 .
O2W Ca1 O19 73.74(13) . .
O20 Ca1 O19 79.17(10) . .
O4W Ca1 O19 118.84(11) . .
O3W Ca1 O19 128.46(16) . .
O23 Ca1 O1W 74.19(10) 2_566 .
O2W Ca1 O1W 91.3(2) . .
O20 Ca1 O1W 136.76(11) . .
O4W Ca1 O1W 92.26(13) . .
O3W Ca1 O1W 149.54(13) . .
O19 Ca1 O1W 73.22(10) . .
O8 Ca2 O8W 99.33(15) 2 .
O8 Ca2 O11 145.98(11) 2 .
O8W Ca2 O11 87.05(13) . .
O8 Ca2 O6W 78.59(11) 2 .
O8W Ca2 O6W 155.72(17) . .
O11 Ca2 O6W 82.14(11) . .
O8 Ca2 O5W 130.41(19) 2 .
O8W Ca2 O5W 113.5(2) . .
O11 Ca2 O5W 74.48(15) . .
O6W Ca2 O5W 84.5(2) . .
O8 Ca2 O9 79.82(10) 2 2
O8W Ca2 O9 78.87(14) . 2
O11 Ca2 O9 134.06(11) . 2
O6W Ca2 O9 123.80(12) . 2
O5W Ca2 O9 71.79(13) . 2
O8 Ca2 O7W 70.93(11) 2 .
O8W Ca2 O7W 77.23(18) . .
O11 Ca2 O7W 78.15(11) . .
O6W Ca2 O7W 79.29(16) . .
O5W Ca2 O7W 149.80(15) . .
O9 Ca2 O7W 138.20(13) 2 .
C4X C3X C2X 121.1(4) . .
N1X C2X C3X 121.3(4) . .
N1X C2X C1X 121.0(4) . .
C3X C2X C1X 117.6(3) . .
C6X C1X C2X 121.1(4) . .
C4Y C3Y C2Y 120.3(4) . .
C3Y C4Y C5Y 121.6(4) . .
N2X C7X N3X 120.0(3) . .
N2X C7X C5X 120.0(4) . .
N3X C7X C5X 119.9(3) . .
C4Y C5Y C6Y 117.9(3) . .
C4Y C5Y C7Y 121.6(3) . .
C6Y C5Y C7Y 120.4(3) . .
C1X C6X C5X 121.3(3) . .
C3X C4X C5X 121.3(3) . .
C4X C5X C6X 117.7(3) . .
C4X C5X C7X 121.7(3) . .
C6X C5X C7X 120.7(3) . .
C1Y C6Y C5Y 120.8(3) . .
C6Y C1Y C2Y 121.4(4) . .
N1Y C2Y C1Y 121.8(4) . .
N1Y C2Y C3Y 120.3(4) . .
C1Y C2Y C3Y 117.9(3) . .
N2Y C7Y N3Y 120.2(3) . .
N2Y C7Y C5Y 120.0(4) . .
N3Y C7Y C5Y 119.8(4) . .
C61 O19 Ca1 151.5(3) . .
C63 O20 Ca1 150.8(3) . .
C69 O23 Ca1 154.9(3) . 2_566
C69 N46 C70 122.8(3) . .
C69 N46 C58 112.6(3) . .
C70 N46 C58 123.5(3) . .
C61 N37 C72 122.2(3) . .
C61 N37 C49 112.4(3) . .
C72 N37 C49 123.9(3) . .
C41 N29 C40 122.8(3) . .
C41 N29 C53 111.7(3) . .
C40 N29 C53 124.0(3) . .
C45 N33 C57 111.7(3) . .
C45 N33 C44 122.6(3) . .
C57 N33 C44 121.4(3) . .
C45 N34 C58 112.0(3) . .
C45 N34 C46 122.1(3) . .
C58 N34 C46 122.0(3) . .
C39 N28 C52 112.1(3) . .
C39 N28 C40 122.6(3) . .
C52 N28 C40 122.2(3) . .
C67 N44 C56 112.8(3) . .
C67 N44 C68 121.8(3) . .
C56 N44 C68 124.6(3) . .
C61 N38 C62 122.6(3) . .
C61 N38 C50 112.5(3) . .
C62 N38 C50 124.8(3) . .
C67 N43 C66 121.2(3) . .
C67 N43 C55 111.6(3) . .
C66 N43 C55 125.2(3) . .
C37 N26 C50 112.4(4) . .
C37 N26 C38 122.7(3) . .
C50 N26 C38 124.3(3) . .
C47 N35 C59 112.3(3) . .
C47 N35 C46 122.3(3) . .
C59 N35 C46 124.1(3) . .
C65 N41 C64 121.9(3) . .
C65 N41 C53 112.0(3) . .
C64 N41 C53 121.4(3) . .
C63 N39 C62 123.9(3) . .
C63 N39 C51 112.4(3) . .
C62 N39 C51 123.7(3) . .
C71 N48 C72 123.3(3) . .
C71 N48 C60 112.6(3) . .
C72 N48 C60 123.5(3) . .
O23 C69 N46 125.9(4) . .
O23 C69 N45 125.9(4) . .
N46 C69 N45 108.1(3) . .
C71 N47 C59 112.4(3) . .
C71 N47 C70 123.2(3) . .
C59 N47 C70 122.1(3) . .
C37 N25 C48 123.7(3) . .
C37 N25 C49 112.3(4) . .
C48 N25 C49 123.9(4) . .
C69 N45 C68 124.0(3) . .
C69 N45 C57 112.7(3) . .
C68 N45 C57 122.5(3) . .
C43 N32 C44 122.5(3) . .
C43 N32 C56 112.1(4) . .
C44 N32 C56 125.0(3) . .
C65 N42 C66 124.8(3) . .
C65 N42 C54 112.5(3) . .
C66 N42 C54 122.7(3) . .
C43 N31 C55 112.7(4) . .
C43 N31 C42 122.7(3) . .
C55 N31 C42 124.2(4) . .
C39 N27 C51 112.2(3) . .
C39 N27 C38 122.1(3) . .
C51 N27 C38 121.8(3) . .
N39 C62 N38 113.7(3) . .
O19 C61 N37 125.5(4) . .
O19 C61 N38 126.1(4) . .
N37 C61 N38 108.4(3) . .
C63 N40 C64 122.8(3) . .
C63 N40 C52 111.9(3) . .
C64 N40 C52 123.5(3) . .
O22 C67 N44 126.3(4) . .
O22 C67 N43 125.0(4) . .
N44 C67 N43 108.7(3) . .
O20 C63 N40 125.5(3) . .
O20 C63 N39 125.5(4) . .
N40 C63 N39 109.0(3) . .
C41 N30 C42 122.3(3) . .
C41 N30 C54 111.2(3) . .
C42 N30 C54 123.3(3) . .
O14 C39 N27 126.4(4) . .
O14 C39 N28 125.5(4) . .
N27 C39 N28 108.1(3) . .
C47 N36 C60 111.8(3) . .
C47 N36 C48 123.1(4) . .
C60 N36 C48 124.3(3) . .
N45 C68 N44 113.1(3) . .
O21 C65 N41 125.7(4) . .
O21 C65 N42 125.8(4) . .
N41 C65 N42 108.5(3) . .
N32 C44 N33 114.5(3) . .
N40 C64 N41 113.2(3) . .
O17 C45 N33 126.2(4) . .
O17 C45 N34 125.5(4) . .
N33 C45 N34 108.3(3) . .
N35 C46 N34 113.7(3) . .
N25 C48 N36 113.8(3) . .
N25 C49 N37 114.1(3) . .
N25 C49 C50 103.3(3) . .
N37 C49 C50 102.9(3) . .
N47 C70 N46 113.1(3) . .
N42 C66 N43 113.1(3) . .
O24 C71 N48 125.9(4) . .
O24 C71 N47 125.5(4) . .
N48 C71 N47 108.6(3) . .
O13 C37 N26 127.1(4) . .
O13 C37 N25 124.6(4) . .
N26 C37 N25 108.3(3) . .
N30 C42 N31 114.0(3) . .
N29 C40 N28 114.0(3) . .
N42 C54 N30 115.1(3) . .
N42 C54 C53 103.4(3) . .
N30 C54 C53 103.6(3) . .
O16 C43 N31 125.4(4) . .
O16 C43 N32 126.4(4) . .
N31 C43 N32 108.1(3) . .
N35 C59 N47 114.8(3) . .
N35 C59 C60 103.0(3) . .
N47 C59 C60 103.4(3) . .
N29 C53 N41 114.2(3) . .
N29 C53 C54 103.4(3) . .
N41 C53 C54 103.4(3) . .
N48 C72 N37 113.4(3) . .
N27 C51 N39 114.2(3) . .
N27 C51 C52 103.1(3) . .
N39 C51 C52 102.9(3) . .
O18 C47 N36 125.3(4) . .
O18 C47 N35 125.8(4) . .
N36 C47 N35 108.9(3) . .
N44 C56 N32 115.0(3) . .
N44 C56 C55 103.1(3) . .
N32 C56 C55 103.3(3) . .
N27 C38 N26 113.6(3) . .
N36 C60 N48 115.1(3) . .
N36 C60 C59 103.5(3) . .
N48 C60 C59 102.8(3) . .
N38 C50 N26 115.1(3) . .
N38 C50 C49 103.3(3) . .
N26 C50 C49 102.9(3) . .
N34 C58 N46 114.5(3) . .
N34 C58 C57 103.7(3) . .
N46 C58 C57 102.9(3) . .
N45 C57 N33 114.6(3) . .
N45 C57 C58 103.5(3) . .
N33 C57 C58 103.5(3) . .
N43 C55 N31 115.2(3) . .
N43 C55 C56 103.3(3) . .
N31 C55 C56 103.3(3) . .
O15 C41 N29 125.6(4) . .
O15 C41 N30 125.4(4) . .
N29 C41 N30 109.0(3) . .
N28 C52 N40 114.2(3) . .
N28 C52 C51 103.5(3) . .
N40 C52 C51 103.6(3) . .
C29 O8 Ca2 154.6(3) . 2
C35 O11 Ca2 152.1(3) . .
C31 O9 Ca2 152.5(3) . 2
C35 N23 C34 123.1(3) . .
C35 N23 C23 112.3(3) . .
C34 N23 C23 122.3(3) . .
C5 N6 C18 112.4(3) . .
C5 N6 C6 123.5(3) . .
C18 N6 C6 123.0(3) . .
C35 N24 C36 124.2(3) . .
C35 N24 C24 112.5(3) . .
C36 N24 C24 123.3(3) . .
C33 N22 C34 123.2(4) . .
C33 N22 C22 112.8(3) . .
C34 N22 C22 123.8(4) . .
C11 N11 C23 112.0(3) . .
C11 N11 C10 123.1(3) . .
C23 N11 C10 121.3(3) . .
C3 N4 C4 122.8(3) . .
C3 N4 C16 111.5(4) . .
C4 N4 C16 124.6(4) . .
C31 N20 C32 122.6(4) . .
C31 N20 C20 112.0(4) . .
C32 N20 C20 123.2(4) . .
C25 N14 C26 122.5(4) . .
C25 N14 C14 112.3(4) . .
C26 N14 C14 124.7(3) . .
C11 N12 C12 121.2(3) . .
C11 N12 C24 111.5(3) . .
C12 N12 C24 121.6(3) . .
C29 N17 C28 122.8(3) . .
C29 N17 C17 112.7(3) . .
C28 N17 C17 123.5(3) . .
C25 N13 C13 112.4(3) . .
C25 N13 C36 121.7(4) . .
C13 N13 C36 123.4(4) . .
C27 N15 C26 123.5(3) . .
C27 N15 C15 112.3(3) . .
C26 N15 C15 123.7(3) . .
C9 N10 C10 122.1(3) . .
C9 N10 C22 112.0(3) . .
C10 N10 C22 124.2(3) . .
C27 N16 C28 122.0(3) . .
C27 N16 C16 112.2(3) . .
C28 N16 C16 122.8(3) . .
C1 N1 C13 113.3(4) . .
C1 N1 C12 122.4(4) . .
C13 N1 C12 124.3(4) . .
C9 N9 C21 111.9(3) . .
C9 N9 C8 122.8(4) . .
C21 N9 C8 124.9(4) . .
C5 N5 C4 122.2(3) . .
C5 N5 C17 111.9(3) . .
C4 N5 C17 121.2(3) . .
C3 N3 C2 123.1(4) . .
C3 N3 C15 111.9(4) . .
C2 N3 C15 123.2(3) . .
O9 C31 N19 126.1(4) . .
O9 C31 N20 125.3(4) . .
N19 C31 N20 108.5(4) . .
O3 C5 N6 125.9(4) . .
O3 C5 N5 125.9(4) . .
N6 C5 N5 108.3(3) . .
N24 C36 N13 113.3(3) . .
C29 N18 C30 123.4(3) . .
C29 N18 C18 112.0(3) . .
C30 N18 C18 124.2(3) . .
N11 C10 N10 114.0(3) . .
N19 C19 N7 115.0(3) . .
N19 C19 C20 103.6(3) . .
N7 C19 C20 103.1(3) . .
N2 C2 N3 113.3(3) . .
C1 N2 C2 122.3(4) . .
C1 N2 C14 112.1(4) . .
C2 N2 C14 125.4(4) . .
C31 N19 C30 123.0(4) . .
C31 N19 C19 112.2(4) . .
C30 N19 C19 124.8(3) . .
N4 C4 N5 113.4(3) . .
O12 C25 N13 126.0(4) . .
O12 C25 N14 125.3(4) . .
N13 C25 N14 108.7(4) . .
O1 C1 N1 126.6(4) . .
O1 C1 N2 125.4(4) . .
N1 C1 N2 107.9(4) . .
O10 C33 N22 125.9(4) . .
O10 C33 N21 125.1(4) . .
N22 C33 N21 109.0(4) . .
N12 C12 N1 114.4(3) . .
C7 N7 C6 122.0(3) . .
C7 N7 C19 111.4(4) . .
C6 N7 C19 124.7(4) . .
C33 N21 C32 122.8(4) . .
C33 N21 C21 111.7(4) . .
C32 N21 C21 124.0(3) . .
O6 C11 N12 126.1(4) . .
O6 C11 N11 125.6(4) . .
N12 C11 N11 108.2(3) . .
O8 C29 N17 125.7(4) . .
O8 C29 N18 125.3(4) . .
N17 C29 N18 108.9(3) . .
N17 C28 N16 113.7(3) . .
O5 C9 N9 125.6(4) . .
O5 C9 N10 125.6(4) . .
N9 C9 N10 108.8(3) . .
C7 N8 C20 112.3(4) . .
C7 N8 C8 122.1(4) . .
C20 N8 C8 125.5(4) . .
N14 C26 N15 113.5(3) . .
O7 C27 N15 125.2(4) . .
O7 C27 N16 126.4(4) . .
N15 C27 N16 108.4(3) . .
N8 C8 N9 113.8(4) . .
O2 C3 N3 125.7(4) . .
O2 C3 N4 125.1(4) . .
N3 C3 N4 109.2(4) . .
O11 C35 N24 125.8(4) . .
O11 C35 N23 125.8(4) . .
N24 C35 N23 108.4(3) . .
N20 C32 N21 113.0(3) . .
N23 C34 N22 113.4(3) . .
N1 C13 N13 115.2(3) . .
N1 C13 C14 102.7(3) . .
N13 C13 C14 103.5(3) . .
N22 C22 N10 115.2(3) . .
N22 C22 C21 103.1(3) . .
N10 C22 C21 102.5(3) . .
N6 C6 N7 113.7(3) . .
N8 C20 N20 114.9(3) . .
N8 C20 C19 103.6(3) . .
N20 C20 C19 103.0(3) . .
N15 C15 N3 114.4(4) . .
N15 C15 C16 103.4(3) . .
N3 C15 C16 103.3(3) . .
N24 C24 N12 114.9(3) . .
N24 C24 C23 103.3(3) . .
N12 C24 C23 103.7(3) . .
N6 C18 N18 114.8(3) . .
N6 C18 C17 103.5(3) . .
N18 C18 C17 103.2(3) . .
O4 C7 N8 125.6(4) . .
O4 C7 N7 126.0(4) . .
N8 C7 N7 108.4(4) . .
N16 C16 N4 115.0(3) . .
N16 C16 C15 103.4(3) . .
N4 C16 C15 103.2(3) . .
N18 C30 N19 113.7(3) . .
N17 C17 N5 113.7(3) . .
N17 C17 C18 103.1(3) . .
N5 C17 C18 103.5(3) . .
N11 C23 N23 114.2(3) . .
N11 C23 C24 103.6(3) . .
N23 C23 C24 103.2(3) . .
N9 C21 N21 114.5(4) . .
N9 C21 C22 103.8(3) . .
N21 C21 C22 103.0(3) . .
N2 C14 N14 115.0(4) . .
N2 C14 C13 103.9(3) . .
N14 C14 C13 103.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O23 2.369(3) 2_566
Ca1 O2W 2.373(4) .
Ca1 O20 2.380(3) .
Ca1 O4W 2.389(3) .
Ca1 O3W 2.390(5) .
Ca1 O19 2.399(3) .
Ca1 O1W 2.410(4) .
Ca2 O8 2.335(3) 2
Ca2 O8W 2.345(4) .
Ca2 O11 2.359(3) .
Ca2 O6W 2.363(4) .
Ca2 O5W 2.386(4) .
Ca2 O9 2.475(3) 2
Ca2 O7W 2.481(4) .
C3X C4X 1.381(5) .
C3X C2X 1.395(6) .
C2X N1X 1.372(5) .
C2X C1X 1.401(5) .
C1X C6X 1.377(5) .
C3Y C4Y 1.381(5) .
C3Y C2Y 1.412(5) .
C4Y C5Y 1.392(5) .
C7X N2X 1.313(5) .
C7X N3X 1.318(5) .
C7X C5X 1.468(5) .
C5Y C6Y 1.402(5) .
C5Y C7Y 1.471(5) .
C6X C5X 1.395(5) .
C4X C5X 1.394(5) .
C6Y C1Y 1.382(5) .
C1Y C2Y 1.392(6) .
C2Y N1Y 1.384(5) .
N2Y C7Y 1.310(5) .
N3Y C7Y 1.312(5) .
O26A O29W 1.48(3) 1_544
O29W O26A 1.48(3) 1_566
O36W O36A 1.104(17) .
O47A O62W 1.70(4) .
O60W O60W 1.65(3) 2_455
O24 C71 1.229(5) .
O18 C47 1.230(5) .
O19 C61 1.221(5) .
O21 C65 1.228(5) .
O17 C45 1.218(5) .
O20 C63 1.229(5) .
O14 C39 1.218(5) .
O22 C67 1.225(5) .
O23 C69 1.223(5) .
O23 Ca1 2.369(3) 2_566
O13 C37 1.227(5) .
O15 C41 1.228(5) .
O16 C43 1.222(5) .
N46 C69 1.361(5) .
N46 C70 1.448(5) .
N46 C58 1.456(4) .
N37 C61 1.363(5) .
N37 C72 1.452(5) .
N37 C49 1.458(5) .
N29 C41 1.366(5) .
N29 C40 1.448(5) .
N29 C53 1.453(5) .
N33 C45 1.372(5) .
N33 C57 1.453(5) .
N33 C44 1.459(5) .
N34 C45 1.377(5) .
N34 C58 1.441(5) .
N34 C46 1.455(5) .
N28 C39 1.375(5) .
N28 C52 1.448(5) .
N28 C40 1.450(5) .
N44 C67 1.355(5) .
N44 C56 1.444(5) .
N44 C68 1.448(5) .
N38 C61 1.370(5) .
N38 C62 1.441(5) .
N38 C50 1.445(5) .
N43 C67 1.374(5) .
N43 C66 1.443(6) .
N43 C55 1.451(5) .
N26 C37 1.357(6) .
N26 C50 1.449(5) .
N26 C38 1.457(6) .
N35 C47 1.364(6) .
N35 C59 1.447(5) .
N35 C46 1.446(5) .
N41 C65 1.367(5) .
N41 C64 1.447(5) .
N41 C53 1.456(5) .
N39 C63 1.363(5) .
N39 C62 1.435(5) .
N39 C51 1.450(4) .
N48 C71 1.356(5) .
N48 C72 1.442(5) .
N48 C60 1.455(5) .
C69 N45 1.365(5) .
N47 C71 1.363(5) .
N47 C59 1.447(5) .
N47 C70 1.449(5) .
N25 C37 1.372(6) .
N25 C48 1.435(6) .
N25 C49 1.444(5) .
N45 C68 1.437(5) .
N45 C57 1.444(5) .
N32 C43 1.378(5) .
N32 C44 1.426(6) .
N32 C56 1.456(5) .
N42 C65 1.369(5) .
N42 C66 1.436(5) .
N42 C54 1.445(5) .
N31 C43 1.368(6) .
N31 C55 1.453(5) .
N31 C42 1.456(6) .
N27 C39 1.372(5) .
N27 C51 1.448(5) .
N27 C38 1.451(5) .
N40 C63 1.362(5) .
N40 C64 1.441(5) .
N40 C52 1.452(5) .
N30 C41 1.367(5) .
N30 C42 1.446(5) .
N30 C54 1.457(5) .
N36 C47 1.359(5) .
N36 C60 1.455(5) .
N36 C48 1.457(6) .
C49 C50 1.553(6) .
C54 C53 1.546(6) .
C59 C60 1.550(6) .
C51 C52 1.552(6) .
C56 C55 1.551(6) .
C58 C57 1.546(6) .
O3 C5 1.220(5) .
O10 C33 1.235(5) .
O2 C3 1.241(5) .
O6 C11 1.223(5) .
O12 C25 1.225(5) .
O5 C9 1.223(5) .
O1 C1 1.220(5) .
O8 C29 1.231(5) .
O8 Ca2 2.335(3) 2
O4 C7 1.225(5) .
O11 C35 1.227(5) .
O7 C27 1.228(5) .
O9 C31 1.222(5) .
O9 Ca2 2.475(3) 2
N23 C35 1.368(5) .
N23 C34 1.440(5) .
N23 C23 1.445(5) .
N6 C5 1.372(5) .
N6 C18 1.446(5) .
N6 C6 1.448(6) .
N24 C35 1.363(5) .
N24 C36 1.440(6) .
N24 C24 1.445(5) .
N22 C33 1.352(6) .
N22 C34 1.447(5) .
N22 C22 1.449(5) .
N11 C11 1.382(5) .
N11 C23 1.439(5) .
N11 C10 1.450(5) .
N4 C3 1.361(6) .
N4 C4 1.448(5) .
N4 C16 1.457(5) .
N20 C31 1.377(6) .
N20 C32 1.448(6) .
N20 C20 1.461(5) .
N14 C25 1.371(5) .
N14 C26 1.441(6) .
N14 C14 1.449(6) .
N12 C11 1.374(5) .
N12 C12 1.446(5) .
N12 C24 1.449(5) .
N17 C29 1.351(5) .
N17 C28 1.441(5) .
N17 C17 1.445(5) .
N13 C25 1.361(6) .
N13 C13 1.449(5) .
N13 C36 1.452(5) .
N15 C27 1.364(6) .
N15 C26 1.445(5) .
N15 C15 1.450(5) .
N10 C9 1.363(5) .
N10 C10 1.451(6) .
N10 C22 1.459(5) .
N16 C27 1.372(5) .
N16 C28 1.447(6) .
N16 C16 1.447(5) .
N1 C1 1.369(6) .
N1 C13 1.447(6) .
N1 C12 1.455(6) .
N9 C9 1.365(6) .
N9 C21 1.446(5) .
N9 C8 1.455(6) .
N5 C5 1.375(5) .
N5 C4 1.454(5) .
N5 C17 1.455(5) .
N3 C3 1.355(6) .
N3 C2 1.450(6) .
N3 C15 1.451(5) .
C31 N19 1.365(5) .
N18 C29 1.363(5) .
N18 C30 1.438(6) .
N18 C18 1.449(5) .
C19 N19 1.454(5) .
C19 N7 1.454(5) .
C19 C20 1.546(6) .
C2 N2 1.446(6) .
N2 C1 1.377(6) .
N2 C14 1.448(6) .
N19 C30 1.434(6) .
C33 N21 1.370(5) .
N7 C7 1.372(6) .
N7 C6 1.452(6) .
N21 C32 1.449(6) .
N21 C21 1.461(5) .
N8 C7 1.369(6) .
N8 C20 1.439(6) .
N8 C8 1.443(6) .
C13 C14 1.555(6) .
C22 C21 1.553(6) .
C15 C16 1.549(6) .
C24 C23 1.551(6) .
C18 C17 1.549(6) .
