#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:13:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180173 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/69/7106989.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_7106989
loop_
_publ_author_name
'Ana J. Nunez'
'Lindse N. Shear'
'Naween Dahal'
'Ilich A. Ibarra'
'Ji Woong Yoon'
'Young Kyu Hwang'
'Jong-San Chang'
'Simon M. Humphrey'
_publ_section_title
;
 A coordination polymer of (Ph3P)AuCl prepared by post-synthetic
 modification and its application in 1-hexene/n-hexane separation
;
_journal_name_full               Chem.Commun.
_journal_page_first              11855
_journal_paper_doi               10.1039/c1cc14682c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C48 H37 Ca3 N2 O15 P2'
_chemical_formula_sum            'C48 H37 Ca3 N2 O15 P2'
_chemical_formula_weight         1063.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.476(5)
_cell_length_b                   9.5054(19)
_cell_length_c                   27.629(6)
_cell_measurement_reflns_used    63081
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     6165(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19685
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1372P)²+2.4325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                2862
_reflns_number_total             4327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14682c.txt
_cod_data_source_block           sh0804
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               7106989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.20144(5) 0.34928(14) 0.12792(4) 0.0371(4) Uani 1 1 d .
Ca2 Ca 0.2500 0.0000 0.10670(5) 0.0329(5) Uani 1 2 d S
P1 P 0.58372(7) 0.3116(2) 0.16110(5) 0.0453(5) Uani 1 1 d .
O1 O 0.29779(17) 0.2140(5) 0.12372(15) 0.0526(13) Uani 1 1 d .
O2 O 0.29905(16) 0.4181(5) 0.16123(13) 0.0405(11) Uani 1 1 d .
O3 O 0.6836(2) -0.0309(6) -0.03907(15) 0.0586(14) Uani 1 1 d .
O4 O 0.69751(18) 0.1888(5) -0.06219(14) 0.0497(12) Uani 1 1 d .
O5 O 0.69655(19) -0.1123(5) 0.33417(14) 0.0585(14) Uani 1 1 d .
O6 O 0.6360(2) -0.2635(6) 0.30495(18) 0.0756(16) Uani 1 1 d .
O7 O 0.2500 0.5000 0.06696(17) 0.0437(15) Uani 1 2 d S
C1 C 0.5063(2) 0.2991(7) 0.15542(18) 0.0393(16) Uani 1 1 d .
C2 C 0.4749(2) 0.3873(7) 0.18388(19) 0.0399(16) Uani 1 1 d .
H2A H 0.4939 0.4479 0.2060 0.048 Uiso 1 1 calc R
C3 C 0.4153(2) 0.3899(7) 0.18111(19) 0.0396(15) Uani 1 1 d .
H3A H 0.3943 0.4537 0.2006 0.048 Uiso 1 1 calc R
C4 C 0.3873(2) 0.2996(6) 0.14992(17) 0.0312(14) Uani 1 1 d .
C5 C 0.4187(3) 0.2097(8) 0.1222(2) 0.0507(18) Uani 1 1 d .
H5A H 0.3996 0.1453 0.1015 0.061 Uiso 1 1 calc R
C6 C 0.4767(3) 0.2098(8) 0.1234(2) 0.0523(19) Uani 1 1 d .
H6A H 0.4974 0.1492 0.1024 0.063 Uiso 1 1 calc R
C7 C 0.3244(2) 0.3108(7) 0.14510(19) 0.0344(15) Uani 1 1 d .
C8 C 0.6100(2) 0.2386(8) 0.10331(19) 0.0420(17) Uani 1 1 d .
C9 C 0.6301(3) 0.3354(7) 0.0699(2) 0.0451(17) Uani 1 1 d .
H9A H 0.6296 0.4329 0.0775 0.054 Uiso 1 1 calc R
C10 C 0.6509(3) 0.2917(7) 0.0257(2) 0.0502(18) Uani 1 1 d .
H10A H 0.6635 0.3594 0.0028 0.060 Uiso 1 1 calc R
C11 C 0.6536(2) 0.1480(7) 0.01429(18) 0.0371(15) Uani 1 1 d .
C12 C 0.6330(3) 0.0510(8) 0.0478(2) 0.0500(18) Uani 1 1 d .
H12A H 0.6331 -0.0466 0.0405 0.060 Uiso 1 1 calc R
C13 C 0.6121(3) 0.0985(8) 0.0919(2) 0.055(2) Uani 1 1 d .
H13A H 0.5988 0.0317 0.1149 0.066 Uiso 1 1 calc R
C14 C 0.6795(3) 0.0994(8) -0.0313(2) 0.0418(16) Uani 1 1 d .
C15 C 0.6008(2) 0.1709(7) 0.20466(18) 0.0421(17) Uani 1 1 d .
C16 C 0.6534(3) 0.1815(7) 0.2278(2) 0.0464(17) Uani 1 1 d .
H16A H 0.6776 0.2590 0.2208 0.056 Uiso 1 1 calc R
C17 C 0.6708(3) 0.0813(7) 0.26065(19) 0.0424(16) Uani 1 1 d .
H17A H 0.7068 0.0906 0.2761 0.051 Uiso 1 1 calc R
C18 C 0.6367(2) -0.0318(7) 0.27132(18) 0.0350(15) Uani 1 1 d .
C19 C 0.5839(3) -0.0451(8) 0.2493(2) 0.058(2) Uani 1 1 d .
H19A H 0.5602 -0.1234 0.2562 0.070 Uiso 1 1 calc R
C20 C 0.5659(3) 0.0607(8) 0.2160(2) 0.057(2) Uani 1 1 d .
H20A H 0.5292 0.0545 0.2016 0.068 Uiso 1 1 calc R
C21 C 0.6574(3) -0.1424(9) 0.30541(19) 0.0469(18) Uani 1 1 d .
N100 N 0.0257(4) 0.3258(15) 0.0749(6) 0.193(7) Uani 1 1 d D
C101 C 0.0348(10) 0.186(2) 0.0880(13) 0.39(2) Uani 1 1 d D
H10B H 0.0756 0.1699 0.0931 0.585 Uiso 1 1 calc R
H10C H 0.0212 0.1238 0.0621 0.585 Uiso 1 1 calc R
H10D H 0.0141 0.1651 0.1179 0.585 Uiso 1 1 calc R
C102 C -0.0286(9) 0.360(3) 0.0599(14) 0.45(2) Uani 1 1 d D
H10E H -0.0282 0.4524 0.0443 0.673 Uiso 1 1 calc R
H10F H -0.0541 0.3623 0.0880 0.673 Uiso 1 1 calc R
H10G H -0.0421 0.2890 0.0369 0.673 Uiso 1 1 calc R
C100 C 0.0693(5) 0.4190(13) 0.0770(4) 0.122(4) Uani 1 1 d D
H10X H 0.0618 0.5087 0.0632 0.10(7) Uiso 0.50 1 calc PR
O100 O 0.1149(2) 0.4042(7) 0.09344(18) 0.0837(19) 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'
P P 0.1023 0.0942 '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
O100 Ca1 O4 78.18(17) . 6
O100 Ca1 O2 86.87(18) . 2_565
O4 Ca1 O2 152.52(15) 6 2_565
O100 Ca1 O5 109.8(2) . 4_455
O4 Ca1 O5 74.84(15) 6 4_455
O2 Ca1 O5 132.39(14) 2_565 4_455
O100 Ca1 O7 89.64(17) . .
O4 Ca1 O7 82.52(13) 6 .
O2 Ca1 O7 74.37(12) 2_565 .
O5 Ca1 O7 145.89(10) 4_455 .
O100 Ca1 O6 80.9(2) . 4_455
O4 Ca1 O6 109.19(18) 6 4_455
O2 Ca1 O6 90.74(16) 2_565 4_455
O5 Ca1 O6 51.26(16) 4_455 4_455
O7 Ca1 O6 162.83(14) . 4_455
O100 Ca1 O2 151.9(2) . .
O4 Ca1 O2 118.36(15) 6 .
O2 Ca1 O2 68.25(17) 2_565 .
O5 Ca1 O2 96.97(15) 4_455 .
O7 Ca1 O2 71.67(11) . .
O6 Ca1 O2 111.16(16) 4_455 .
O100 Ca1 O1 149.25(17) . .
O4 Ca1 O1 71.48(14) 6 .
O2 Ca1 O1 118.49(14) 2_565 .
O5 Ca1 O1 67.15(15) 4_455 .
O7 Ca1 O1 81.73(11) . .
O6 Ca1 O1 113.50(17) 4_455 .
O2 Ca1 O1 50.46(14) . .
O100 Ca1 C21 95.9(2) . 4_455
O4 Ca1 C21 92.10(17) 6 4_455
O2 Ca1 C21 112.46(17) 2_565 4_455
O5 Ca1 C21 25.51(17) 4_455 4_455
O7 Ca1 C21 171.38(16) . 4_455
O6 Ca1 C21 25.76(16) 4_455 4_455
O2 Ca1 C21 105.41(15) . 4_455
O1 Ca1 C21 90.18(18) . 4_455
O100 Ca1 C7 163.37(19) . .
O4 Ca1 C7 94.68(16) 6 .
O2 Ca1 C7 93.28(17) 2_565 .
O5 Ca1 C7 82.24(17) 4_455 .
O7 Ca1 C7 74.44(12) . .
O6 Ca1 C7 115.73(17) 4_455 .
O2 Ca1 C7 25.23(14) . .
O1 Ca1 C7 25.26(15) . .
C21 Ca1 C7 99.41(18) 4_455 .
O100 Ca1 Ca2 115.21(15) . .
O4 Ca1 Ca2 44.51(10) 6 .
O2 Ca1 Ca2 157.83(10) 2_565 .
O5 Ca1 Ca2 40.47(9) 4_455 .
O7 Ca1 Ca2 106.20(6) . .
O6 Ca1 Ca2 90.83(13) 4_455 .
O2 Ca1 Ca2 90.62(11) . .
O1 Ca1 Ca2 41.74(11) . .
C21 Ca1 Ca2 65.44(15) 4_455 .
C7 Ca1 Ca2 66.25(13) . .
O100 Ca1 Ca1 111.82(18) . 2_565
O4 Ca1 Ca1 121.81(11) 6 2_565
O2 Ca1 Ca1 43.99(9) 2_565 2_565
O5 Ca1 Ca1 137.52(12) 4_455 2_565
O7 Ca1 Ca1 42.61(8) . 2_565
O6 Ca1 Ca1 128.84(14) 4_455 2_565
O2 Ca1 Ca1 40.64(10) . 2_565
O1 Ca1 Ca1 81.12(12) . 2_565
C21 Ca1 Ca1 139.13(11) 4_455 2_565
C7 Ca1 Ca1 59.16(13) . 2_565
Ca2 Ca1 Ca1 122.04(5) . 2_565
O5 Ca2 O5 90.5(2) 3_655 4_455
O5 Ca2 O1 89.95(17) 3_655 .
O5 Ca2 O1 73.82(16) 4_455 .
O5 Ca2 O1 73.82(16) 3_655 2
O5 Ca2 O1 89.95(17) 4_455 2
O1 Ca2 O1 157.1(2) . 2
O5 Ca2 O3 145.66(17) 3_655 6
O5 Ca2 O3 104.37(17) 4_455 6
O1 Ca2 O3 123.71(17) . 6
O1 Ca2 O3 75.38(16) 2 6
O5 Ca2 O3 104.37(17) 3_655 5_655
O5 Ca2 O3 145.66(17) 4_455 5_655
O1 Ca2 O3 75.38(16) . 5_655
O1 Ca2 O3 123.71(17) 2 5_655
O3 Ca2 O3 80.6(2) 6 5_655
O5 Ca2 O4 75.50(14) 3_655 5_655
O5 Ca2 O4 160.58(16) 4_455 5_655
O1 Ca2 O4 118.71(15) . 5_655
O1 Ca2 O4 73.43(15) 2 5_655
O3 Ca2 O4 81.51(16) 6 5_655
O3 Ca2 O4 52.96(16) 5_655 5_655
O5 Ca2 O4 160.58(16) 3_655 6
O5 Ca2 O4 75.50(14) 4_455 6
O1 Ca2 O4 73.43(15) . 6
O1 Ca2 O4 118.71(15) 2 6
O3 Ca2 O4 52.96(16) 6 6
O3 Ca2 O4 81.51(16) 5_655 6
O4 Ca2 O4 121.08(19) 5_655 6
O5 Ca2 C14 92.81(17) 3_655 5_655
O5 Ca2 C14 172.1(2) 4_455 5_655
O1 Ca2 C14 98.99(18) . 5_655
O1 Ca2 C14 97.85(19) 2 5_655
O3 Ca2 C14 76.68(17) 6 5_655
O3 Ca2 C14 26.46(16) 5_655 5_655
O4 Ca2 C14 26.89(17) 5_655 5_655
O4 Ca2 C14 99.55(17) 6 5_655
O5 Ca2 C14 172.1(2) 3_655 6
O5 Ca2 C14 92.81(17) 4_455 6
O1 Ca2 C14 97.85(19) . 6
O1 Ca2 C14 98.99(18) 2 6
O3 Ca2 C14 26.46(16) 6 6
O3 Ca2 C14 76.68(17) 5_655 6
O4 Ca2 C14 99.55(17) 5_655 6
O4 Ca2 C14 26.89(17) 6 6
C14 Ca2 C14 84.9(2) 5_655 6
O5 Ca2 Ca1 119.11(12) 3_655 .
O5 Ca2 Ca1 44.08(12) 4_455 .
O1 Ca2 Ca1 47.02(10) . .
O1 Ca2 Ca1 128.05(11) 2 .
O3 Ca2 Ca1 91.93(13) 6 .
O3 Ca2 Ca1 102.57(13) 5_655 .
O4 Ca2 Ca1 155.30(11) 5_655 .
O4 Ca2 Ca1 41.71(10) 6 .
C14 Ca2 Ca1 128.41(16) 5_655 .
C14 Ca2 Ca1 67.78(15) 6 .
O5 Ca2 Ca1 44.08(12) 3_655 2
O5 Ca2 Ca1 119.11(12) 4_455 2
O1 Ca2 Ca1 128.05(11) . 2
O1 Ca2 Ca1 47.02(10) 2 2
O3 Ca2 Ca1 102.57(13) 6 2
O3 Ca2 Ca1 91.93(13) 5_655 2
O4 Ca2 Ca1 41.71(10) 5_655 2
O4 Ca2 Ca1 155.30(11) 6 2
C14 Ca2 Ca1 67.78(15) 5_655 2
C14 Ca2 Ca1 128.41(16) 6 2
Ca1 Ca2 Ca1 161.04(6) . 2
C1 P1 C15 103.0(3) . .
C1 P1 C8 103.5(3) . .
C15 P1 C8 102.7(3) . .
C7 O1 Ca2 162.7(4) . .
C7 O1 Ca1 92.8(4) . .
Ca2 O1 Ca1 91.23(14) . .
C7 O2 Ca1 127.8(3) . 2_565
C7 O2 Ca1 95.1(3) . .
Ca1 O2 Ca1 95.37(14) 2_565 .
C14 O3 Ca2 93.5(3) . 5_655
C14 O4 Ca1 162.3(4) . 6_655
C14 O4 Ca2 90.8(4) . 5_655
Ca1 O4 Ca2 93.77(13) 6_655 5_655
C21 O5 Ca2 162.2(5) . 3_655
C21 O5 Ca1 95.4(4) . 4
Ca2 O5 Ca1 95.46(14) 3_655 4
C21 O6 Ca1 92.6(4) . 4
Ca1 O7 Ca1 94.78(17) 2_565 .
C2 C1 C6 117.8(5) . .
C2 C1 P1 116.5(4) . .
C6 C1 P1 125.6(5) . .
C1 C2 C3 121.2(5) . .
C1 C2 H2A 119.4 . .
C3 C2 H2A 119.4 . .
C4 C3 C2 119.9(6) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C5 C4 C3 118.8(5) . .
C5 C4 C7 122.1(5) . .
C3 C4 C7 119.0(5) . .
C6 C5 C4 121.8(6) . .
C6 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C5 C6 C1 120.5(6) . .
C5 C6 H6A 119.7 . .
C1 C6 H6A 119.7 . .
O1 C7 O2 121.5(5) . .
O1 C7 C4 118.8(6) . .
O2 C7 C4 119.7(5) . .
O1 C7 Ca1 61.9(3) . .
O2 C7 Ca1 59.7(3) . .
C4 C7 Ca1 174.9(4) . .
C13 C8 C9 118.7(5) . .
C13 C8 P1 125.1(5) . .
C9 C8 P1 116.1(5) . .
C10 C9 C8 120.7(6) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C9 C10 C11 120.6(6) . .
C9 C10 H10A 119.7 . .
C11 C10 H10A 119.7 . .
C12 C11 C10 118.6(5) . .
C12 C11 C14 120.3(6) . .
C10 C11 C14 121.1(6) . .
C13 C12 C11 119.4(7) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C8 C13 C12 122.0(6) . .
C8 C13 H13A 119.0 . .
C12 C13 H13A 119.0 . .
O3 C14 O4 121.0(5) . .
O3 C14 C11 119.1(6) . .
O4 C14 C11 120.0(6) . .
O3 C14 Ca2 60.0(3) . 5_655
O4 C14 Ca2 62.3(3) . 5_655
C11 C14 Ca2 168.0(4) . 5_655
C20 C15 C16 118.8(6) . .
C20 C15 P1 125.1(5) . .
C16 C15 P1 116.1(5) . .
C17 C16 C15 121.0(6) . .
C17 C16 H16A 119.5 . .
C15 C16 H16A 119.5 . .
C18 C17 C16 120.7(6) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C17 C18 C19 119.9(6) . .
C17 C18 C21 119.8(5) . .
C19 C18 C21 120.2(6) . .
C18 C19 C20 118.9(6) . .
C18 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
C15 C20 C19 120.7(6) . .
C15 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
O5 C21 O6 120.7(6) . .
O5 C21 C18 118.6(7) . .
O6 C21 C18 120.6(5) . .
O5 C21 Ca1 59.1(4) . 4
O6 C21 Ca1 61.7(4) . 4
C18 C21 Ca1 177.6(5) . 4
C100 N100 C102 123.9(14) . .
C100 N100 C101 119.8(11) . .
C102 N100 C101 116.3(12) . .
N100 C101 H10B 109.5 . .
N100 C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N100 C101 H10D 109.5 . .
H10B C101 H10D 109.5 . .
H10C C101 H10D 109.5 . .
N100 C102 H10E 109.5 . .
N100 C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
N100 C102 H10G 109.5 . .
H10E C102 H10G 109.5 . .
H10F C102 H10G 109.5 . .
O100 C100 N100 128.9(12) . .
O100 C100 H10X 115.5 . .
N100 C100 H10X 115.5 . .
C100 O100 Ca1 173.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O100 2.304(5) .
Ca1 O4 2.373(4) 6
Ca1 O2 2.395(5) 2_565
Ca1 O5 2.487(5) 4_455
Ca1 O7 2.488(3) .
Ca1 O6 2.542(5) 4_455
Ca1 O2 2.555(4) .
Ca1 O1 2.604(4) .
Ca1 C21 2.886(7) 4_455
Ca1 C7 2.948(6) .
Ca1 Ca2 3.5589(15) .
Ca1 Ca1 3.662(3) 2_565
Ca2 O5 2.320(4) 3_655
Ca2 O5 2.320(4) 4_455
Ca2 O1 2.370(5) .
Ca2 O1 2.370(5) 2
Ca2 O3 2.450(4) 6
Ca2 O3 2.450(4) 5_655
Ca2 O4 2.501(4) 5_655
Ca2 O4 2.501(4) 6
Ca2 C14 2.823(6) 5_655
Ca2 C14 2.823(6) 6
Ca2 Ca1 3.5589(15) 2
P1 C1 1.829(6) .
P1 C15 1.843(6) .
P1 C8 1.847(6) .
O1 C7 1.260(7) .
O2 C7 1.262(7) .
O2 Ca1 2.395(5) 2_565
O3 C14 1.260(8) .
O3 Ca2 2.450(4) 5_655
O4 C14 1.277(7) .
O4 Ca1 2.373(4) 6_655
O4 Ca2 2.501(4) 5_655
O5 C21 1.248(7) .
O5 Ca2 2.320(4) 3_655
O5 Ca1 2.487(5) 4
O6 C21 1.255(8) .
O6 Ca1 2.542(5) 4
O7 Ca1 2.488(3) 2_565
C1 C2 1.364(8) .
C1 C6 1.409(9) .
C2 C3 1.401(8) .
C2 H2A 0.9500 .
C3 C4 1.383(8) .
C3 H3A 0.9500 .
C4 C5 1.365(8) .
C4 C7 1.486(8) .
C5 C6 1.362(9) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C8 C13 1.369(10) .
C8 C9 1.386(9) .
C9 C10 1.378(8) .
C9 H9A 0.9500 .
C10 C11 1.404(9) .
C10 H10A 0.9500 .
C11 C12 1.393(8) .
C11 C14 1.473(8) .
C12 C13 1.390(8) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 Ca2 2.823(6) 5_655
C15 C20 1.366(9) .
C15 C16 1.395(8) .
C16 C17 1.377(8) .
C16 H16A 0.9500 .
C17 C18 1.372(8) .
C17 H17A 0.9500 .
C18 C19 1.387(8) .
C18 C21 1.493(9) .
C19 C20 1.426(9) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 Ca1 2.886(7) 4
N100 C100 1.353(14) .
N100 C102 1.380(16) .
N100 C101 1.396(17) .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C101 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C102 H10G 0.9800 .
C100 O100 1.172(11) .
C100 H10X 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 -0.029 0.130 397 171 ' '
2 0.250 -0.026 0.370 399 171 ' '
3 0.750 -0.030 0.630 397 172 ' '
4 0.250 -0.026 0.870 399 172 ' '
5 0.500 0.000 0.000 46 13 ' '
6 1.000 0.000 0.000 46 14 ' '
7 0.500 0.000 0.500 46 13 ' '
8 0.000 0.000 0.500 46 14 ' '
9 0.000 0.335 0.250 2 1 ' '
10 0.500 0.335 0.750 2 1 ' '
11 0.500 0.665 0.250 2 1 ' '
12 0.000 0.665 0.750 2 1 ' '
