#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338858.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_4338858
loop_
_publ_author_name
'Gärtner, Martin'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Synthesis and molecular structures of phenylamides of magnesium, calcium,
 strontium, and barium--from molecular to polymeric structures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7678
_journal_page_last               7683
_journal_paper_doi               10.1021/ic7010524
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C80 H112 Ca4 N8 O8'
_chemical_formula_weight         1474.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.150(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3052(4)
_cell_length_b                   21.7989(5)
_cell_length_c                   14.8634(6)
_cell_measurement_temperature    183(2)
_cell_volume                     3984.1(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25829
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+2.5509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                6097
_reflns_number_total             9075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010524-file002.cif
_cod_data_source_block           FO3160
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.40829(4) -0.11080(2) 0.72023(3) 0.02809(13) Uani 1 1 d .
Ca2 Ca 0.52368(4) -0.05198(2) 0.90559(3) 0.02563(13) Uani 1 1 d .
O1 O 0.25720(16) -0.18125(9) 0.71514(14) 0.0449(5) Uani 1 1 d .
O2 O 0.47819(16) -0.17312(9) 0.59896(13) 0.0425(5) Uani 1 1 d .
O3 O 0.30861(15) -0.05902(9) 0.60085(13) 0.0420(5) Uani 1 1 d .
O4 O 0.70978(14) -0.08054(8) 0.94851(13) 0.0366(4) Uani 1 1 d .
N1 N 0.51306(19) -0.15860(9) 0.84265(15) 0.0324(5) Uani 1 1 d .
N2 N 0.55640(16) -0.03889(10) 0.73371(15) 0.0301(5) Uani 1 1 d .
N3 N 0.48785(18) -0.05953(10) 1.06679(15) 0.0300(5) Uani 1 1 d .
N4 N 0.33281(17) -0.05456(10) 0.84345(15) 0.0319(5) Uani 1 1 d .
C1 C 0.4934(2) -0.21444(11) 0.88342(18) 0.0340(6) Uani 1 1 d .
C2 C 0.5572(3) -0.26694(13) 0.8701(2) 0.0512(8) Uani 1 1 d .
H2A H 0.6176 -0.2644 0.8323 0.061 Uiso 1 1 calc R
C3 C 0.5338(4) -0.32279(15) 0.9111(3) 0.0732(12) Uani 1 1 d .
H3A H 0.5773 -0.3578 0.8999 0.088 Uiso 1 1 calc R
C4 C 0.4484(4) -0.32749(18) 0.9674(3) 0.0809(13) Uani 1 1 d .
H4A H 0.4317 -0.3656 0.9947 0.097 Uiso 1 1 calc R
C5 C 0.3877(3) -0.2764(2) 0.9835(3) 0.0763(12) Uani 1 1 d .
H5A H 0.3298 -0.2791 1.0238 0.092 Uiso 1 1 calc R
C6 C 0.4083(2) -0.22127(15) 0.9429(2) 0.0518(8) Uani 1 1 d .
H6A H 0.3638 -0.1869 0.9553 0.062 Uiso 1 1 calc R
C7 C 0.66418(19) -0.04484(11) 0.71225(16) 0.0283(5) Uani 1 1 d .
C8 C 0.7361(2) 0.00535(12) 0.70405(17) 0.0337(6) Uani 1 1 d .
H8A H 0.7086 0.0459 0.7093 0.040 Uiso 1 1 calc R
C9 C 0.8453(2) -0.00303(14) 0.68857(19) 0.0424(7) Uani 1 1 d .
H9A H 0.8915 0.0317 0.6849 0.051 Uiso 1 1 calc R
C10 C 0.8885(2) -0.06130(15) 0.6783(2) 0.0440(7) Uani 1 1 d .
H10A H 0.9636 -0.0668 0.6682 0.053 Uiso 1 1 calc R
C11 C 0.8195(2) -0.11116(13) 0.68326(18) 0.0388(6) Uani 1 1 d .
H11A H 0.8477 -0.1514 0.6760 0.047 Uiso 1 1 calc R
C12 C 0.7104(2) -0.10360(12) 0.69850(17) 0.0323(6) Uani 1 1 d .
H12A H 0.6649 -0.1388 0.6998 0.039 Uiso 1 1 calc R
C13 C 0.4055(2) -0.09135(11) 1.10696(17) 0.0298(5) Uani 1 1 d .
C14 C 0.4218(3) -0.13290(12) 1.1791(2) 0.0439(7) Uani 1 1 d .
H14A H 0.4934 -0.1401 1.2028 0.053 Uiso 1 1 calc R
C15 C 0.3351(3) -0.16341(14) 1.2160(2) 0.0585(9) Uani 1 1 d .
H15A H 0.3485 -0.1917 1.2637 0.070 Uiso 1 1 calc R
C16 C 0.2298(3) -0.15326(15) 1.1844(3) 0.0609(10) Uani 1 1 d .
H16A H 0.1708 -0.1739 1.2106 0.073 Uiso 1 1 calc R
C17 C 0.2116(2) -0.11268(14) 1.1143(2) 0.0487(8) Uani 1 1 d .
H17A H 0.1395 -0.1055 1.0917 0.058 Uiso 1 1 calc R
C18 C 0.2969(2) -0.08243(12) 1.07651(19) 0.0357(6) Uani 1 1 d .
H18A H 0.2820 -0.0546 1.0284 0.043 Uiso 1 1 calc R
C19 C 0.2569(2) -0.00873(12) 0.82909(18) 0.0345(6) Uani 1 1 d .
C20 C 0.1491(2) -0.01197(15) 0.8589(2) 0.0456(7) Uani 1 1 d .
H20A H 0.1277 -0.0467 0.8924 0.055 Uiso 1 1 calc R
C21 C 0.0746(3) 0.03370(19) 0.8407(2) 0.0586(10) Uani 1 1 d .
H21A H 0.0028 0.0296 0.8613 0.070 Uiso 1 1 calc R
C22 C 0.1020(3) 0.08515(19) 0.7933(2) 0.0635(11) Uani 1 1 d .
H22A H 0.0500 0.1166 0.7811 0.076 Uiso 1 1 calc R
C23 C 0.2071(3) 0.09014(15) 0.7638(2) 0.0542(9) Uani 1 1 d .
H23A H 0.2273 0.1256 0.7312 0.065 Uiso 1 1 calc R
C24 C 0.2835(2) 0.04438(13) 0.78089(19) 0.0410(7) Uani 1 1 d .
H24A H 0.3549 0.0490 0.7597 0.049 Uiso 1 1 calc R
C25 C 0.2333(3) -0.22553(18) 0.6445(3) 0.0767(12) Uani 1 1 d .
H25A H 0.2812 -0.2618 0.6517 0.092 Uiso 1 1 calc R
H25B H 0.2443 -0.2071 0.5846 0.092 Uiso 1 1 calc R
C26 C 0.1188(4) -0.2431(3) 0.6535(4) 0.120(2) Uani 1 1 d .
H26A H 0.0738 -0.2257 0.6031 0.144 Uiso 1 1 calc R
H26B H 0.1116 -0.2883 0.6518 0.144 Uiso 1 1 calc R
C27 C 0.0838(3) -0.2205(2) 0.7353(3) 0.0860(14) Uani 1 1 d .
H27A H 0.0640 -0.2549 0.7749 0.103 Uiso 1 1 calc R
H27B H 0.0188 -0.1943 0.7249 0.103 Uiso 1 1 calc R
C28 C 0.1726(3) -0.1844(2) 0.7785(3) 0.0805(13) Uani 1 1 d .
H28A H 0.1469 -0.1427 0.7933 0.097 Uiso 1 1 calc R
H28B H 0.1994 -0.2045 0.8347 0.097 Uiso 1 1 calc R
C29 C 0.5051(3) -0.14232(18) 0.5171(2) 0.0617(9) Uani 1 1 d .
H29A H 0.5365 -0.1014 0.5306 0.074 Uiso 1 1 calc R
H29B H 0.4393 -0.1369 0.4775 0.074 Uiso 1 1 calc R
C30 C 0.5865(5) -0.1820(2) 0.4721(3) 0.1000(17) Uani 1 1 d .
H30A H 0.5711 -0.1833 0.4062 0.120 Uiso 1 1 calc R
H30B H 0.6610 -0.1661 0.4835 0.120 Uiso 1 1 calc R
C31 C 0.5755(4) -0.24132(19) 0.5102(4) 0.0895(16) Uani 1 1 d .
H31A H 0.6470 -0.2621 0.5152 0.107 Uiso 1 1 calc R
H31B H 0.5255 -0.2668 0.4721 0.107 Uiso 1 1 calc R
C32 C 0.5305(3) -0.23249(14) 0.6017(2) 0.0563(9) Uani 1 1 d .
H32A H 0.4774 -0.2651 0.6146 0.068 Uiso 1 1 calc R
H32B H 0.5896 -0.2334 0.6488 0.068 Uiso 1 1 calc R
C33 C 0.1919(3) -0.06029(18) 0.5928(4) 0.0906(17) Uani 1 1 d .
H33A H 0.1614 -0.0674 0.6526 0.109 Uiso 1 1 calc R
H33B H 0.1679 -0.0942 0.5524 0.109 Uiso 1 1 calc R
C34 C 0.1531(3) -0.00233(16) 0.5566(2) 0.0562(9) Uani 1 1 d .
H34A H 0.1071 0.0187 0.6004 0.067 Uiso 1 1 calc R
H34B H 0.1095 -0.0089 0.5001 0.067 Uiso 1 1 calc R
C35 C 0.2528(2) 0.03570(14) 0.5388(2) 0.0456(7) Uani 1 1 d .
H35A H 0.2472 0.0547 0.4783 0.055 Uiso 1 1 calc R
H35B H 0.2631 0.0684 0.5846 0.055 Uiso 1 1 calc R
C36 C 0.3447(3) -0.01004(17) 0.5450(2) 0.0603(10) Uani 1 1 d .
H36A H 0.3612 -0.0256 0.4845 0.072 Uiso 1 1 calc R
H36B H 0.4111 0.0092 0.5721 0.072 Uiso 1 1 calc R
C37 C 0.8179(2) -0.06315(13) 0.92216(19) 0.0367(6) Uani 1 1 d .
H37A H 0.8487 -0.0314 0.9633 0.044 Uiso 1 1 calc R
H37B H 0.8154 -0.0467 0.8601 0.044 Uiso 1 1 calc R
C38 C 0.8869(2) -0.12129(15) 0.9277(2) 0.0511(8) Uani 1 1 d .
H38A H 0.9224 -0.1290 0.8701 0.061 Uiso 1 1 calc R
H38B H 0.9435 -0.1182 0.9765 0.061 Uiso 1 1 calc R
C39 C 0.8065(3) -0.17146(15) 0.9472(3) 0.0594(9) Uani 1 1 d .
H39A H 0.7766 -0.1902 0.8909 0.071 Uiso 1 1 calc R
H39B H 0.8404 -0.2038 0.9856 0.071 Uiso 1 1 calc R
C40 C 0.7193(2) -0.13759(13) 0.9964(2) 0.0425(7) Uani 1 1 d .
H40A H 0.6497 -0.1605 0.9934 0.051 Uiso 1 1 calc R
H40B H 0.7416 -0.1308 1.0603 0.051 Uiso 1 1 calc R
H1N3 H 0.550(3) -0.0695(13) 1.092(2) 0.039(8) Uiso 1 1 d .
H1N4 H 0.302(2) -0.0824(13) 0.877(2) 0.033(8) Uiso 1 1 d .
H1N1 H 0.580(3) -0.1606(14) 0.816(2) 0.046(9) Uiso 1 1 d .
H1N2 H 0.543(2) 0.0011(15) 0.736(2) 0.046(9) 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 0.0033 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
O3 Ca1 N2 96.87(7) . .
O3 Ca1 O1 84.51(7) . .
N2 Ca1 O1 176.79(7) . .
O3 Ca1 N4 96.97(7) . .
N2 Ca1 N4 85.29(7) . .
O1 Ca1 N4 91.67(7) . .
O3 Ca1 N1 177.33(7) . .
N2 Ca1 N1 80.67(7) . .
O1 Ca1 N1 97.90(7) . .
N4 Ca1 N1 81.84(8) . .
O3 Ca1 O2 84.27(7) . .
N2 Ca1 O2 97.89(7) . .
O1 Ca1 O2 85.12(7) . .
N4 Ca1 O2 176.44(8) . .
N1 Ca1 O2 97.06(7) . .
O3 Ca1 Ca2 128.63(5) . .
N2 Ca1 Ca2 51.58(5) . .
O1 Ca1 Ca2 125.40(5) . .
N4 Ca1 Ca2 48.56(5) . .
N1 Ca1 Ca2 48.91(5) . .
O2 Ca1 Ca2 132.74(5) . .
O3 Ca1 H1N1 159.5(7) . .
N2 Ca1 H1N1 69.3(6) . .
O1 Ca1 H1N1 110.1(6) . .
N4 Ca1 H1N1 96.9(7) . .
N1 Ca1 H1N1 19.7(7) . .
O2 Ca1 H1N1 82.8(7) . .
Ca2 Ca1 H1N1 54.7(6) . .
O4 Ca2 N3 85.92(7) . .
O4 Ca2 N3 105.51(7) . 3_657
N3 Ca2 N3 83.71(8) . 3_657
O4 Ca2 N4 162.82(7) . .
N3 Ca2 N4 99.13(8) . .
N3 Ca2 N4 91.41(7) 3_657 .
O4 Ca2 N1 84.03(7) . .
N3 Ca2 N1 107.03(7) . .
N3 Ca2 N1 166.37(7) 3_657 .
N4 Ca2 N1 78.79(7) . .
O4 Ca2 N2 96.09(7) . .
N3 Ca2 N2 177.18(7) . .
N3 Ca2 N2 93.84(7) 3_657 .
N4 Ca2 N2 79.52(7) . .
N1 Ca2 N2 75.20(7) . .
O4 Ca2 Ca1 119.26(5) . .
N3 Ca2 Ca1 134.30(5) . .
N3 Ca2 Ca1 119.60(6) 3_657 .
N4 Ca2 Ca1 46.68(5) . .
N1 Ca2 Ca1 46.81(5) . .
N2 Ca2 Ca1 46.10(5) . .
O4 Ca2 Ca2 97.60(5) . 3_657
N3 Ca2 Ca2 41.98(5) . 3_657
N3 Ca2 Ca2 41.73(5) 3_657 3_657
N4 Ca2 Ca2 97.06(5) . 3_657
N1 Ca2 Ca2 148.22(6) . 3_657
N2 Ca2 Ca2 135.55(5) . 3_657
Ca1 Ca2 Ca2 143.14(2) . 3_657
C28 O1 C25 108.2(2) . .
C28 O1 Ca1 126.07(19) . .
C25 O1 Ca1 125.64(19) . .
C29 O2 C32 109.0(2) . .
C29 O2 Ca1 117.63(18) . .
C32 O2 Ca1 130.31(18) . .
C36 O3 C33 107.3(2) . .
C36 O3 Ca1 128.12(18) . .
C33 O3 Ca1 122.3(2) . .
C40 O4 C37 107.57(19) . .
C40 O4 Ca2 114.17(15) . .
C37 O4 Ca2 136.48(15) . .
C1 N1 Ca1 127.52(17) . .
C1 N1 Ca2 131.23(17) . .
Ca1 N1 Ca2 84.28(7) . .
C1 N1 H1N1 108.7(19) . .
Ca1 N1 H1N1 98.6(19) . .
Ca2 N1 H1N1 99.8(19) . .
C7 N2 Ca1 130.55(17) . .
C7 N2 Ca2 113.54(15) . .
Ca1 N2 Ca2 82.33(6) . .
C7 N2 H1N2 106(2) . .
Ca1 N2 H1N2 120(2) . .
Ca2 N2 H1N2 92(2) . .
C13 N3 Ca2 128.03(17) . .
C13 N3 Ca2 112.00(15) . 3_657
Ca2 N3 Ca2 96.29(8) . 3_657
C13 N3 H1N3 110(2) . .
Ca2 N3 H1N3 104(2) . .
Ca2 N3 H1N3 103.4(19) 3_657 .
C19 N4 Ca1 121.83(17) . .
C19 N4 Ca2 131.66(17) . .
Ca1 N4 Ca2 84.76(7) . .
C19 N4 H1N4 106.5(18) . .
Ca1 N4 H1N4 105.2(18) . .
Ca2 N4 H1N4 103.1(18) . .
N1 C1 C6 121.0(3) . .
N1 C1 C2 123.1(3) . .
C6 C1 C2 115.9(3) . .
C3 C2 C1 121.5(3) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C4 C3 C2 120.5(3) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 118.8(3) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C4 C5 C6 121.7(4) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C5 C6 C1 121.6(3) . .
C5 C6 H6A 119.2 . .
C1 C6 H6A 119.2 . .
N2 C7 C8 123.8(2) . .
N2 C7 C12 120.7(2) . .
C8 C7 C12 115.5(2) . .
C9 C8 C7 121.8(3) . .
C9 C8 H8A 119.1 . .
C7 C8 H8A 119.1 . .
C8 C9 C10 121.2(3) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C11 C10 C9 118.4(2) . .
C11 C10 H10A 120.8 . .
C9 C10 H10A 120.8 . .
C12 C11 C10 121.2(3) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C7 121.9(2) . .
C11 C12 H12A 119.0 . .
C7 C12 H12A 119.0 . .
N3 C13 C18 119.6(2) . .
N3 C13 C14 124.4(2) . .
C18 C13 C14 116.0(2) . .
C15 C14 C13 121.2(3) . .
C15 C14 H14A 119.4 . .
C13 C14 H14A 119.4 . .
C16 C15 C14 121.0(3) . .
C16 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
C15 C16 C17 118.9(3) . .
C15 C16 H16A 120.5 . .
C17 C16 H16A 120.5 . .
C18 C17 C16 120.7(3) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C17 C18 C13 122.1(3) . .
C17 C18 H18A 118.9 . .
C13 C18 H18A 118.9 . .
N4 C19 C24 120.4(2) . .
N4 C19 C20 123.6(3) . .
C24 C19 C20 116.0(3) . .
C21 C20 C19 121.9(3) . .
C21 C20 H20A 119.0 . .
C19 C20 H20A 119.0 . .
C20 C21 C22 121.2(3) . .
C20 C21 H21A 119.4 . .
C22 C21 H21A 119.4 . .
C21 C22 C23 118.4(3) . .
C21 C22 H22A 120.8 . .
C23 C22 H22A 120.8 . .
C22 C23 C24 121.3(3) . .
C22 C23 H23A 119.4 . .
C24 C23 H23A 119.4 . .
C23 C24 C19 121.1(3) . .
C23 C24 H24A 119.5 . .
C19 C24 H24A 119.5 . .
O1 C25 C26 106.0(3) . .
O1 C25 H25A 110.5 . .
C26 C25 H25A 110.5 . .
O1 C25 H25B 110.5 . .
C26 C25 H25B 110.5 . .
H25A C25 H25B 108.7 . .
C27 C26 C25 108.4(4) . .
C27 C26 H26A 110.0 . .
C25 C26 H26A 110.0 . .
C27 C26 H26B 110.0 . .
C25 C26 H26B 110.0 . .
H26A C26 H26B 108.4 . .
C26 C27 C28 108.6(3) . .
C26 C27 H27A 110.0 . .
C28 C27 H27A 110.0 . .
C26 C27 H27B 110.0 . .
C28 C27 H27B 110.0 . .
H27A C27 H27B 108.3 . .
O1 C28 C27 106.5(3) . .
O1 C28 H28A 110.4 . .
C27 C28 H28A 110.4 . .
O1 C28 H28B 110.4 . .
C27 C28 H28B 110.4 . .
H28A C28 H28B 108.6 . .
O2 C29 C30 106.7(3) . .
O2 C29 H29A 110.4 . .
C30 C29 H29A 110.4 . .
O2 C29 H29B 110.4 . .
C30 C29 H29B 110.4 . .
H29A C29 H29B 108.6 . .
C31 C30 C29 105.8(4) . .
C31 C30 H30A 110.6 . .
C29 C30 H30A 110.6 . .
C31 C30 H30B 110.6 . .
C29 C30 H30B 110.6 . .
H30A C30 H30B 108.7 . .
C30 C31 C32 106.8(3) . .
C30 C31 H31A 110.4 . .
C32 C31 H31A 110.4 . .
C30 C31 H31B 110.4 . .
C32 C31 H31B 110.4 . .
H31A C31 H31B 108.6 . .
O2 C32 C31 105.6(3) . .
O2 C32 H32A 110.6 . .
C31 C32 H32A 110.6 . .
O2 C32 H32B 110.6 . .
C31 C32 H32B 110.6 . .
H32A C32 H32B 108.8 . .
O3 C33 C34 109.2(3) . .
O3 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O3 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
C33 C34 C35 106.6(3) . .
C33 C34 H34A 110.4 . .
C35 C34 H34A 110.4 . .
C33 C34 H34B 110.4 . .
C35 C34 H34B 110.4 . .
H34A C34 H34B 108.6 . .
C36 C35 C34 103.8(3) . .
C36 C35 H35A 111.0 . .
C34 C35 H35A 111.0 . .
C36 C35 H35B 111.0 . .
C34 C35 H35B 111.0 . .
H35A C35 H35B 109.0 . .
O3 C36 C35 106.3(2) . .
O3 C36 H36A 110.5 . .
C35 C36 H36A 110.5 . .
O3 C36 H36B 110.5 . .
C35 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
O4 C37 C38 106.4(2) . .
O4 C37 H37A 110.4 . .
C38 C37 H37A 110.4 . .
O4 C37 H37B 110.4 . .
C38 C37 H37B 110.4 . .
H37A C37 H37B 108.6 . .
C39 C38 C37 104.2(2) . .
C39 C38 H38A 110.9 . .
C37 C38 H38A 110.9 . .
C39 C38 H38B 110.9 . .
C37 C38 H38B 110.9 . .
H38A C38 H38B 108.9 . .
C40 C39 C38 102.8(3) . .
C40 C39 H39A 111.2 . .
C38 C39 H39A 111.2 . .
C40 C39 H39B 111.2 . .
C38 C39 H39B 111.2 . .
H39A C39 H39B 109.1 . .
O4 C40 C39 103.3(2) . .
O4 C40 H40A 111.1 . .
C39 C40 H40A 111.1 . .
O4 C40 H40B 111.1 . .
C39 C40 H40B 111.1 . .
H40A C40 H40B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O3 2.4008(19) .
Ca1 N2 2.407(2) .
Ca1 O1 2.4105(19) .
Ca1 N4 2.418(2) .
Ca1 N1 2.425(2) .
Ca1 O2 2.4395(19) .
Ca1 Ca2 3.3101(7) .
Ca1 H1N1 2.72(3) .
Ca2 O4 2.4350(18) .
Ca2 N3 2.458(2) .
Ca2 N3 2.470(2) 3_657
Ca2 N4 2.492(2) .
Ca2 N1 2.507(2) .
Ca2 N2 2.617(2) .
Ca2 Ca2 3.6708(9) 3_657
O1 C28 1.432(4) .
O1 C25 1.448(4) .
O2 C29 1.440(4) .
O2 C32 1.445(4) .
O3 C36 1.433(4) .
O3 C33 1.437(4) .
O4 C40 1.435(3) .
O4 C37 1.451(3) .
N1 C1 1.385(3) .
N1 H1N1 0.93(3) .
N2 C7 1.382(3) .
N2 H1N2 0.89(3) .
N3 C13 1.382(3) .
N3 Ca2 2.470(2) 3_657
N3 H1N3 0.86(3) .
N4 C19 1.379(3) .
N4 H1N4 0.88(3) .
C1 C6 1.403(4) .
C1 C2 1.406(4) .
C2 C3 1.397(5) .
C2 H2A 0.9500 .
C3 C4 1.372(6) .
C3 H3A 0.9500 .
C4 C5 1.367(6) .
C4 H4A 0.9500 .
C5 C6 1.373(5) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.415(3) .
C7 C12 1.419(3) .
C8 C9 1.384(4) .
C8 H8A 0.9500 .
C9 C10 1.387(4) .
C9 H9A 0.9500 .
C10 C11 1.383(4) .
C10 H10A 0.9500 .
C11 C12 1.379(4) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.409(4) .
C13 C14 1.412(4) .
C14 C15 1.387(4) .
C14 H14A 0.9500 .
C15 C16 1.379(5) .
C15 H15A 0.9500 .
C16 C17 1.379(5) .
C16 H16A 0.9500 .
C17 C18 1.376(4) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.406(4) .
C19 C20 1.415(4) .
C20 C21 1.373(4) .
C20 H20A 0.9500 .
C21 C22 1.373(6) .
C21 H21A 0.9500 .
C22 C23 1.387(5) .
C22 H22A 0.9500 .
C23 C24 1.387(4) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.471(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.395(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.474(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.499(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.421(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.500(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.447(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.512(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.508(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.526(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.510(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.513(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
