# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZNZ8390_2_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2093140'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79.46 H56 Ca3 N4 O18'
_chemical_formula_weight         1475.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Ca Ca 0.3953 1.0257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9598(4)
_cell_length_b                   12.2596(5)
_cell_length_c                   16.6543(7)
_cell_angle_alpha                104.7154(17)
_cell_angle_beta                 100.9054(16)
_cell_angle_gamma                99.7692(18)
_cell_volume                     1879.88(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      53.14

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             769
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.651
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6504
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.040
_diffrn_reflns_theta_max         53.109
_diffrn_reflns_theta_full        53.109
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             6504
_reflns_number_gt                5993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1076P)²+0.7870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6504
_refine_ls_number_parameters     577
_refine_ls_number_restraints     573
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 1.36238(5) 0.97694(5) 1.06040(3) 0.02527(16) Uani 1 1 d . . . . .
Ca2 Ca 1.000000 0.000000 0.000000 0.02264(18) Uani 1 2 d S . P . .
O1 O 0.2669(3) 0.3179(3) 0.0885(2) 0.0775(9) Uani 1 1 d G . . . .
H1A H 0.179291 0.283414 0.085064 0.116 Uiso 1 1 d G U . . .
H1B H 0.257663 0.377256 0.070718 0.116 Uiso 1 1 d G U . . .
C1_1 C 1.2241(3) -0.0114(3) 0.18943(18) 0.0313(6) Uani 1 1 d . U . . .
N1_1 N 1.1296(3) 0.1928(2) 0.56802(15) 0.0337(6) Uani 1 1 d . U . . .
C2_1 C 1.1789(3) 0.0408(3) 0.26800(18) 0.0341(6) Uani 1 1 d . U . . .
N2_1 N 0.9621(3) 0.3485(2) 0.57080(15) 0.0316(5) Uani 1 1 d . U . . .
C3_1 C 1.1213(4) 0.1371(3) 0.2726(2) 0.0445(8) Uani 1 1 d . U . . .
H3_1 H 1.107957 0.166680 0.224916 0.053 Uiso 1 1 calc R U . . .
C4_1 C 1.0834(5) 0.1899(3) 0.3452(2) 0.0479(8) Uani 1 1 d . U . . .
H4_1 H 1.046813 0.257068 0.348056 0.057 Uiso 1 1 calc R U . . .
C5_1 C 1.0982(4) 0.1456(3) 0.41517(19) 0.0394(7) Uani 1 1 d . U . . .
C6_1 C 1.1528(4) 0.0480(3) 0.41004(19) 0.0415(7) Uani 1 1 d . U . . .
H6_1 H 1.161369 0.016023 0.456601 0.050 Uiso 1 1 calc R U . . .
C7_1 C 1.1952(4) -0.0036(3) 0.33778(19) 0.0414(7) Uani 1 1 d . U . . .
H7_1 H 1.235186 -0.069024 0.335684 0.050 Uiso 1 1 calc R U . . .
C8_1 C 1.0595(4) 0.2037(3) 0.49452(18) 0.0352(7) Uani 1 1 d . U . . .
C9_1 C 0.9591(3) 0.2726(2) 0.49720(18) 0.0327(6) Uani 1 1 d . U . . .
C10_1 C 0.8449(4) 0.2661(3) 0.42327(19) 0.0383(7) Uani 1 1 d . U . . .
C11_1 C 0.7728(5) 0.1608(3) 0.3628(2) 0.0544(10) Uani 1 1 d . U . . .
H11_1 H 0.796910 0.090989 0.368600 0.065 Uiso 1 1 calc R U . . .
C12_1 C 0.6675(5) 0.1570(3) 0.2953(2) 0.0584(10) Uani 1 1 d . U . . .
H12_1 H 0.619842 0.084660 0.254559 0.070 Uiso 1 1 calc R U . . .
C13_1 C 0.6299(4) 0.2571(3) 0.2858(2) 0.0425(7) Uani 1 1 d . U . . .
C14_1 C 0.6985(4) 0.3622(3) 0.3469(2) 0.0394(7) Uani 1 1 d . U . . .
H14_1 H 0.671734 0.431448 0.341891 0.047 Uiso 1 1 calc R U . . .
C15_1 C 0.8048(4) 0.3665(3) 0.41460(19) 0.0381(7) Uani 1 1 d . U . . .
H15_1 H 0.851254 0.438826 0.455797 0.046 Uiso 1 1 calc R U . . .
C16_1 C 0.5168(4) 0.2491(3) 0.2115(2) 0.0432(8) Uani 1 1 d . U . . .
C17_1 C 1.0463(3) 0.3488(2) 0.64360(17) 0.0282(6) Uani 1 1 d . U . . .
C18_1 C 1.1167(3) 0.2572(2) 0.64243(18) 0.0294(6) Uani 1 1 d . U . . .
C19_1 C 1.1709(3) 0.2212(2) 0.71845(17) 0.0281(6) Uani 1 1 d . U . . .
C20_1 C 1.0927(3) 0.2178(3) 0.77921(19) 0.0341(6) Uani 1 1 d . U . . .
H20_1 H 1.009208 0.245788 0.774712 0.041 Uiso 1 1 calc R U . . .
C21_1 C 1.1356(3) 0.1739(3) 0.8459(2) 0.0358(7) Uani 1 1 d . U . . .
H21_1 H 1.080596 0.171106 0.886437 0.043 Uiso 1 1 calc R U . . .
C22_1 C 1.2583(3) 0.1340(2) 0.85428(17) 0.0274(6) Uani 1 1 d . U . . .
C23_1 C 1.3400(3) 0.1410(3) 0.79569(19) 0.0322(6) Uani 1 1 d . U . . .
H23_1 H 1.426585 0.117630 0.802450 0.039 Uiso 1 1 calc R U . . .
C24_1 C 1.2947(3) 0.1823(3) 0.72743(19) 0.0351(7) Uani 1 1 d . U . . .
H24_1 H 1.348803 0.183888 0.686338 0.042 Uiso 1 1 calc R U . . .
C25_1 C 1.2993(3) 0.0816(2) 0.92486(17) 0.0262(6) Uani 1 1 d . U . . .
C26_1 C 1.0609(3) 0.4496(2) 0.71857(17) 0.0278(6) Uani 1 1 d . U . . .
C27_1 C 1.1838(3) 0.4954(3) 0.78307(19) 0.0320(6) Uani 1 1 d . U . . .
H27_1 H 1.258437 0.456450 0.782803 0.038 Uiso 1 1 calc R U . . .
C28_1 C 1.1996(3) 0.5964(3) 0.84748(19) 0.0331(6) Uani 1 1 d . U . . .
H28_1 H 1.285877 0.627938 0.889717 0.040 Uiso 1 1 calc R U . . .
C29_1 C 1.0885(3) 0.6525(2) 0.85055(18) 0.0312(6) Uani 1 1 d . U . . .
C30_1 C 0.9643(3) 0.6056(3) 0.78761(19) 0.0350(7) Uani 1 1 d . U . . .
H30_1 H 0.887886 0.642454 0.789697 0.042 Uiso 1 1 calc R U . . .
C31_1 C 0.9500(3) 0.5065(3) 0.72208(19) 0.0345(6) Uani 1 1 d . U . . .
H31_1 H 0.864631 0.476363 0.678970 0.041 Uiso 1 1 calc R U . . .
C32_1 C 1.1088(3) 0.7643(3) 0.92088(19) 0.0347(6) Uani 1 1 d . U . . .
O1_1 O 1.3242(2) -0.0608(2) 0.19312(13) 0.0394(5) Uani 1 1 d . U . . .
O2_1 O 1.1608(2) 0.00142(18) 0.11926(12) 0.0314(4) Uani 1 1 d . U . . .
O3_1 O 0.4666(3) 0.1604(2) 0.15313(15) 0.0496(6) Uani 1 1 d . U . . .
O4_1 O 0.4746(3) 0.3450(2) 0.21401(17) 0.0588(7) Uani 1 1 d . U . . .
H4A_1 H 0.411563 0.334470 0.169660 0.088 Uiso 1 1 calc R U . . .
O5_1 O 1.4185(2) 0.05852(18) 0.94009(13) 0.0321(4) Uani 1 1 d . U . . .
O6_1 O 1.2121(2) 0.06075(19) 0.96769(12) 0.0323(5) Uani 1 1 d . U . . .
O7_1 O 1.2301(2) 0.8084(2) 0.96619(14) 0.0445(6) Uani 1 1 d . U . . .
O8_1 O 1.0031(2) 0.80634(18) 0.92903(14) 0.0394(5) Uani 1 1 d . U . . .
C1_3 C 0.3000(8) 0.4415(5) -0.0352(4) 0.084(2) Uani 0.5 1 d DG U P A -1
H1_3 H 0.272804 0.374537 -0.083590 0.101 Uiso 0.5 1 calc R U P A -1
C2_3 C 0.1982(6) 0.4895(6) -0.0019(5) 0.080(2) Uani 0.5 1 d DG U P A -1
C3_3 C 0.2380(8) 0.5875(6) 0.0689(5) 0.086(2) Uani 0.5 1 d DG U P A -1
C4_3 C 0.3796(9) 0.6375(6) 0.1063(5) 0.110(3) Uani 0.5 1 d DG U P A -1
H4_3 H 0.406778 0.704510 0.154693 0.131 Uiso 0.5 1 calc R U P A -1
C5_3 C 0.4814(6) 0.5895(7) 0.0730(6) 0.107(3) Uani 0.5 1 d DG U P A -1
H5_3 H 0.578108 0.623686 0.098525 0.129 Uiso 0.5 1 calc R U P A -1
C6_3 C 0.4416(7) 0.4915(7) 0.0022(6) 0.090(3) Uani 0.5 1 d DG U P A -1
H6_3 H 0.511123 0.458700 -0.020616 0.108 Uiso 0.5 1 calc R U P A -1
C7_3 C 0.0433(14) 0.4344(12) -0.0405(9) 0.108(4) Uani 0.5 1 d D U P A -1
H7A_3 H 0.032438 0.366683 -0.089523 0.162 Uiso 0.5 1 calc R U P A -1
H7B_3 H 0.001022 0.410230 0.002642 0.162 Uiso 0.5 1 calc R U P A -1
H7C_3 H -0.003728 0.490742 -0.059434 0.162 Uiso 0.5 1 calc R U P A -1
C8_3 C 0.1353(15) 0.6436(11) 0.1037(9) 0.100(4) Uani 0.5 1 d . U P A -1
H8A_3 H 0.183972 0.710779 0.153132 0.149 Uiso 0.5 1 calc R U P A -1
H8B_3 H 0.080007 0.669227 0.059713 0.149 Uiso 0.5 1 calc R U P A -1
H8C_3 H 0.072760 0.588680 0.121541 0.149 Uiso 0.5 1 calc R U P A -1
C1_2 C 0.4422(15) 0.5772(12) 0.3835(8) 0.092(3) Uani 0.267(5) 1 d DG U P B -2
H1_2 H 0.407979 0.519711 0.329416 0.110 Uiso 0.267(5) 1 calc R U P B -2
C2_2 C 0.4287(14) 0.6902(13) 0.3915(7) 0.077(3) Uani 0.267(5) 1 d DG U P B -2
C3_2 C 0.4787(15) 0.7742(10) 0.4706(9) 0.080(3) Uani 0.267(5) 1 d DG U P B -2
H3_2 H 0.469453 0.851498 0.476059 0.096 Uiso 0.267(5) 1 calc R U P B -2
C4_2 C 0.5422(15) 0.7453(12) 0.5416(7) 0.086(3) Uani 0.267(5) 1 d DG U P B -2
H4_2 H 0.576388 0.802710 0.595616 0.104 Uiso 0.267(5) 1 calc R U P B -2
C5_2 C 0.5557(15) 0.6322(13) 0.5335(8) 0.087(3) Uani 0.267(5) 1 d DG U P B -2
H5_2 H 0.599120 0.612423 0.582075 0.104 Uiso 0.267(5) 1 calc R U P B -2
C6_2 C 0.5057(16) 0.5482(10) 0.4545(10) 0.098(4) Uani 0.267(5) 1 d DG U P B -2
H6_2 H 0.514916 0.470922 0.448976 0.118 Uiso 0.267(5) 1 calc R U P B -2
C7_2 C 0.3565(18) 0.7228(17) 0.3143(12) 0.077(4) Uani 0.267(5) 1 d D U P B -2
H7A_2 H 0.356431 0.805423 0.331529 0.115 Uiso 0.267(5) 1 calc R U P B -2
H7B_2 H 0.407396 0.707029 0.269208 0.115 Uiso 0.267(5) 1 calc R U P B -2
H7C_2 H 0.259531 0.676955 0.292549 0.115 Uiso 0.267(5) 1 calc R U P B -2
C1_4 C 0.5454(17) 0.7649(16) 0.5559(9) 0.086(3) Uani 0.233(5) 1 d G U P B -1
H1_4 H 0.594812 0.763529 0.610220 0.103 Uiso 0.233(5) 1 calc R U P B -1
C2_4 C 0.5393(17) 0.6772(13) 0.4826(11) 0.084(3) Uani 0.233(5) 1 d G U P B -1
C3_4 C 0.4670(17) 0.6793(13) 0.4032(9) 0.078(3) Uani 0.233(5) 1 d G U P B -1
C4_4 C 0.4010(15) 0.7690(15) 0.3970(8) 0.082(3) Uani 0.233(5) 1 d G U P B -1
H4_4 H 0.351585 0.770435 0.342706 0.099 Uiso 0.233(5) 1 calc R U P B -1
C5_4 C 0.4071(15) 0.8567(13) 0.4703(10) 0.074(3) Uani 0.233(5) 1 d G U P B -1
H5_4 H 0.361969 0.918087 0.466078 0.088 Uiso 0.233(5) 1 calc R U P B -1
C6_4 C 0.4794(17) 0.8547(13) 0.5497(8) 0.086(3) Uani 0.233(5) 1 d G U P B -1
H6_4 H 0.483581 0.914636 0.599835 0.103 Uiso 0.233(5) 1 calc R U P B -1
C7_4 C 0.595137 0.604327 0.493929 0.109(6) Uani 0.233(5) 1 d . U P B -1
H7A_4 H 0.640657 0.607663 0.550327 0.131 Uiso 0.233(5) 1 calc R U P B -1
H7B_4 H 0.595157 0.541570 0.446740 0.131 Uiso 0.233(5) 1 calc R U P B -1
C8_4 C 0.463(2) 0.597(2) 0.3296(17) 0.080(5) Uani 0.233(5) 1 d . U P B -1
H8A_4 H 0.416175 0.602242 0.275921 0.096 Uiso 0.233(5) 1 calc R U P B -1
H8B_4 H 0.507519 0.534936 0.332060 0.096 Uiso 0.233(5) 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O7_1 2.262(2) . ?
Ca1 O5_1 2.2980(19) 2_867 ?
Ca1 O3_1 2.315(2) 1_666 ?
Ca1 O2_1 2.4251(19) 1_566 ?
Ca1 O1_1 2.454(2) 1_566 ?
Ca1 O6_1 2.4766(19) 1_565 ?
Ca1 O5_1 2.565(2) 1_565 ?
Ca1 C1_1 2.751(3) 1_566 ?
Ca1 C25_1 2.889(3) 1_565 ?
Ca1 Ca2 3.6381(5) 1_566 ?
Ca1 Ca1 3.7444(10) 2_877 ?
Ca2 O2_1 2.2977(19) . ?
Ca2 O2_1 2.2978(19) 2_755 ?
Ca2 O6_1 2.3252(19) 2_756 ?
Ca2 O6_1 2.3252(19) 1_554 ?
Ca2 O8_1 2.377(2) 2_766 ?
Ca2 O8_1 2.377(2) 1_544 ?
O1 H1A 0.8869 . ?
O1 H1B 0.8650 . ?
C1_1 O1_1 1.250(4) . ?
C1_1 O2_1 1.279(3) . ?
C1_1 C2_1 1.490(4) . ?
N1_1 C18_1 1.332(4) . ?
N1_1 C8_1 1.340(4) . ?
C2_1 C3_1 1.388(5) . ?
C2_1 C7_1 1.398(4) . ?
N2_1 C9_1 1.330(4) . ?
N2_1 C17_1 1.336(4) . ?
C3_1 C4_1 1.372(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.399(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.386(5) . ?
C5_1 C8_1 1.487(4) . ?
C6_1 C7_1 1.386(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.414(4) . ?
C9_1 C10_1 1.485(4) . ?
C10_1 C15_1 1.389(5) . ?
C10_1 C11_1 1.396(5) . ?
C11_1 C12_1 1.370(5) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.380(5) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.391(5) . ?
C13_1 C16_1 1.477(5) . ?
C14_1 C15_1 1.377(5) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
C16_1 O3_1 1.213(4) . ?
C16_1 O4_1 1.307(4) . ?
C17_1 C18_1 1.420(4) . ?
C17_1 C26_1 1.481(4) . ?
C18_1 C19_1 1.481(4) . ?
C19_1 C24_1 1.391(4) . ?
C19_1 C20_1 1.393(4) . ?
C20_1 C21_1 1.381(4) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.387(4) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.393(4) . ?
C22_1 C25_1 1.501(4) . ?
C23_1 C24_1 1.388(4) . ?
C23_1 H23_1 0.9500 . ?
C24_1 H24_1 0.9500 . ?
C25_1 O6_1 1.257(3) . ?
C25_1 O5_1 1.261(3) . ?
C26_1 C27_1 1.389(4) . ?
C26_1 C31_1 1.405(4) . ?
C27_1 C28_1 1.380(4) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.401(4) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.386(4) . ?
C29_1 C32_1 1.514(4) . ?
C30_1 C31_1 1.378(4) . ?
C30_1 H30_1 0.9500 . ?
C31_1 H31_1 0.9500 . ?
C32_1 O7_1 1.244(4) . ?
C32_1 O8_1 1.263(4) . ?
O4_1 H4A_1 0.8400 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.517(13) . ?
C3_3 C4_3 1.3900 . ?
C3_3 C8_3 1.454(12) . ?
C4_3 C5_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.530(16) . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C1_4 H1_4 0.9500 . ?
C2_4 C7_4 1.165(11) . ?
C2_4 C3_4 1.3900 . ?
C3_4 C8_4 1.36(3) . ?
C3_4 C4_4 1.3900 . ?
C4_4 C5_4 1.3900 . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7A_4 0.9500 . ?
C7_4 H7B_4 0.9500 . ?
C8_4 H8A_4 0.9500 . ?
C8_4 H8B_4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7_1 Ca1 O5_1 99.18(8) . 2_867 ?
O7_1 Ca1 O3_1 171.08(9) . 1_666 ?
O5_1 Ca1 O3_1 89.37(9) 2_867 1_666 ?
O7_1 Ca1 O2_1 88.61(8) . 1_566 ?
O5_1 Ca1 O2_1 155.69(7) 2_867 1_566 ?
O3_1 Ca1 O2_1 84.54(8) 1_666 1_566 ?
O7_1 Ca1 O1_1 98.64(9) . 1_566 ?
O5_1 Ca1 O1_1 102.02(7) 2_867 1_566 ?
O3_1 Ca1 O1_1 81.90(9) 1_666 1_566 ?
O2_1 Ca1 O1_1 53.85(7) 1_566 1_566 ?
O7_1 Ca1 O6_1 82.34(8) . 1_565 ?
O5_1 Ca1 O6_1 130.89(7) 2_867 1_565 ?
O3_1 Ca1 O6_1 90.17(8) 1_666 1_565 ?
O2_1 Ca1 O6_1 72.77(6) 1_566 1_565 ?
O1_1 Ca1 O6_1 126.47(7) 1_566 1_565 ?
O7_1 Ca1 O5_1 92.24(8) . 1_565 ?
O5_1 Ca1 O5_1 79.44(7) 2_867 1_565 ?
O3_1 Ca1 O5_1 86.82(8) 1_666 1_565 ?
O2_1 Ca1 O5_1 123.51(6) 1_566 1_565 ?
O1_1 Ca1 O5_1 168.60(8) 1_566 1_565 ?
O6_1 Ca1 O5_1 51.52(6) 1_565 1_565 ?
O7_1 Ca1 C1_1 99.16(9) . 1_566 ?
O5_1 Ca1 C1_1 128.01(8) 2_867 1_566 ?
O3_1 Ca1 C1_1 77.24(9) 1_666 1_566 ?
O2_1 Ca1 C1_1 27.71(8) 1_566 1_566 ?
O1_1 Ca1 C1_1 27.03(8) 1_566 1_566 ?
O6_1 Ca1 C1_1 99.57(8) 1_565 1_566 ?
O5_1 Ca1 C1_1 147.27(8) 1_565 1_566 ?
O7_1 Ca1 C25_1 86.82(9) . 1_565 ?
O5_1 Ca1 C25_1 105.27(7) 2_867 1_565 ?
O3_1 Ca1 C25_1 88.50(9) 1_666 1_565 ?
O2_1 Ca1 C25_1 98.08(7) 1_566 1_565 ?
O1_1 Ca1 C25_1 150.91(7) 1_566 1_565 ?
O6_1 Ca1 C25_1 25.64(7) 1_565 1_565 ?
O5_1 Ca1 C25_1 25.87(7) 1_565 1_565 ?
C1_1 Ca1 C25_1 123.96(8) 1_566 1_565 ?
O7_1 Ca1 Ca2 70.03(6) . 1_566 ?
O5_1 Ca1 Ca2 164.72(6) 2_867 1_566 ?
O3_1 Ca1 Ca2 101.10(7) 1_666 1_566 ?
O2_1 Ca1 Ca2 38.36(4) 1_566 1_566 ?
O1_1 Ca1 Ca2 90.55(5) 1_566 1_566 ?
O6_1 Ca1 Ca2 39.21(5) 1_565 1_566 ?
O5_1 Ca1 Ca2 89.96(4) 1_565 1_566 ?
C1_1 Ca1 Ca2 65.87(6) 1_566 1_566 ?
C25_1 Ca1 Ca2 64.36(5) 1_565 1_566 ?
O7_1 Ca1 Ca1 97.16(7) . 2_877 ?
O5_1 Ca1 Ca1 42.33(5) 2_867 2_877 ?
O3_1 Ca1 Ca1 87.44(7) 1_666 2_877 ?
O2_1 Ca1 Ca1 159.63(6) 1_566 2_877 ?
O1_1 Ca1 Ca1 143.07(6) 1_566 2_877 ?
O6_1 Ca1 Ca1 88.59(5) 1_565 2_877 ?
O5_1 Ca1 Ca1 37.11(4) 1_565 2_877 ?
C1_1 Ca1 Ca1 162.58(7) 1_566 2_877 ?
C25_1 Ca1 Ca1 62.96(5) 1_565 2_877 ?
Ca2 Ca1 Ca1 126.27(2) 1_566 2_877 ?
O2_1 Ca2 O2_1 180.0 . 2_755 ?
O2_1 Ca2 O6_1 102.04(7) . 2_756 ?
O2_1 Ca2 O6_1 77.96(7) 2_755 2_756 ?
O2_1 Ca2 O6_1 77.96(7) . 1_554 ?
O2_1 Ca2 O6_1 102.04(7) 2_755 1_554 ?
O6_1 Ca2 O6_1 180.00(11) 2_756 1_554 ?
O2_1 Ca2 O8_1 88.48(7) . 2_766 ?
O2_1 Ca2 O8_1 91.51(7) 2_755 2_766 ?
O6_1 Ca2 O8_1 88.39(8) 2_756 2_766 ?
O6_1 Ca2 O8_1 91.61(8) 1_554 2_766 ?
O2_1 Ca2 O8_1 91.52(7) . 1_544 ?
O2_1 Ca2 O8_1 88.49(7) 2_755 1_544 ?
O6_1 Ca2 O8_1 91.61(8) 2_756 1_544 ?
O6_1 Ca2 O8_1 88.39(8) 1_554 1_544 ?
O8_1 Ca2 O8_1 180.00(14) 2_766 1_544 ?
O2_1 Ca2 Ca1 40.91(5) . 1_544 ?
O2_1 Ca2 Ca1 139.08(5) 2_755 1_544 ?
O6_1 Ca2 Ca1 137.67(5) 2_756 1_544 ?
O6_1 Ca2 Ca1 42.33(5) 1_554 1_544 ?
O8_1 Ca2 Ca1 105.93(5) 2_766 1_544 ?
O8_1 Ca2 Ca1 74.07(5) 1_544 1_544 ?
O2_1 Ca2 Ca1 139.09(5) . 2_766 ?
O2_1 Ca2 Ca1 40.92(5) 2_755 2_766 ?
O6_1 Ca2 Ca1 42.33(5) 2_756 2_766 ?
O6_1 Ca2 Ca1 137.67(5) 1_554 2_766 ?
O8_1 Ca2 Ca1 74.07(5) 2_766 2_766 ?
O8_1 Ca2 Ca1 105.93(5) 1_544 2_766 ?
Ca1 Ca2 Ca1 180.000(17) 1_544 2_766 ?
H1A O1 H1B 103.6 . . ?
O1_1 C1_1 O2_1 121.7(3) . . ?
O1_1 C1_1 C2_1 121.1(3) . . ?
O2_1 C1_1 C2_1 117.1(2) . . ?
O1_1 C1_1 Ca1 63.14(15) . 1_544 ?
O2_1 C1_1 Ca1 61.84(14) . 1_544 ?
C2_1 C1_1 Ca1 158.4(2) . 1_544 ?
C18_1 N1_1 C8_1 119.8(3) . . ?
C3_1 C2_1 C7_1 119.2(3) . . ?
C3_1 C2_1 C1_1 119.2(3) . . ?
C7_1 C2_1 C1_1 121.6(3) . . ?
C9_1 N2_1 C17_1 120.1(2) . . ?
C4_1 C3_1 C2_1 120.7(3) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C3_1 C4_1 C5_1 120.6(3) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C6_1 C5_1 C4_1 118.8(3) . . ?
C6_1 C5_1 C8_1 120.5(3) . . ?
C4_1 C5_1 C8_1 120.7(3) . . ?
C7_1 C6_1 C5_1 120.8(3) . . ?
C7_1 C6_1 H6_1 119.6 . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C6_1 C7_1 C2_1 119.9(3) . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C2_1 C7_1 H7_1 120.1 . . ?
N1_1 C8_1 C9_1 118.9(3) . . ?
N1_1 C8_1 C5_1 116.8(3) . . ?
C9_1 C8_1 C5_1 124.3(3) . . ?
N2_1 C9_1 C8_1 119.4(3) . . ?
N2_1 C9_1 C10_1 115.5(3) . . ?
C8_1 C9_1 C10_1 125.1(3) . . ?
C15_1 C10_1 C11_1 118.4(3) . . ?
C15_1 C10_1 C9_1 119.8(3) . . ?
C11_1 C10_1 C9_1 121.8(3) . . ?
C12_1 C11_1 C10_1 120.7(3) . . ?
C12_1 C11_1 H11_1 119.7 . . ?
C10_1 C11_1 H11_1 119.7 . . ?
C11_1 C12_1 C13_1 120.8(3) . . ?
C11_1 C12_1 H12_1 119.6 . . ?
C13_1 C12_1 H12_1 119.6 . . ?
C12_1 C13_1 C14_1 119.0(3) . . ?
C12_1 C13_1 C16_1 118.9(3) . . ?
C14_1 C13_1 C16_1 122.1(3) . . ?
C15_1 C14_1 C13_1 120.4(3) . . ?
C15_1 C14_1 H14_1 119.8 . . ?
C13_1 C14_1 H14_1 119.8 . . ?
C14_1 C15_1 C10_1 120.7(3) . . ?
C14_1 C15_1 H15_1 119.7 . . ?
C10_1 C15_1 H15_1 119.7 . . ?
O3_1 C16_1 O4_1 122.7(3) . . ?
O3_1 C16_1 C13_1 122.7(3) . . ?
O4_1 C16_1 C13_1 114.6(3) . . ?
N2_1 C17_1 C18_1 118.6(2) . . ?
N2_1 C17_1 C26_1 115.5(2) . . ?
C18_1 C17_1 C26_1 125.9(3) . . ?
N1_1 C18_1 C17_1 119.4(3) . . ?
N1_1 C18_1 C19_1 115.8(2) . . ?
C17_1 C18_1 C19_1 124.7(2) . . ?
C24_1 C19_1 C20_1 118.7(3) . . ?
C24_1 C19_1 C18_1 121.0(2) . . ?
C20_1 C19_1 C18_1 120.1(3) . . ?
C21_1 C20_1 C19_1 120.6(3) . . ?
C21_1 C20_1 H20_1 119.7 . . ?
C19_1 C20_1 H20_1 119.7 . . ?
C20_1 C21_1 C22_1 120.6(3) . . ?
C20_1 C21_1 H21_1 119.7 . . ?
C22_1 C21_1 H21_1 119.7 . . ?
C21_1 C22_1 C23_1 119.3(3) . . ?
C21_1 C22_1 C25_1 119.7(2) . . ?
C23_1 C22_1 C25_1 121.0(2) . . ?
C24_1 C23_1 C22_1 119.9(3) . . ?
C24_1 C23_1 H23_1 120.1 . . ?
C22_1 C23_1 H23_1 120.1 . . ?
C23_1 C24_1 C19_1 120.8(3) . . ?
C23_1 C24_1 H24_1 119.6 . . ?
C19_1 C24_1 H24_1 119.6 . . ?
O6_1 C25_1 O5_1 121.1(2) . . ?
O6_1 C25_1 C22_1 118.6(2) . . ?
O5_1 C25_1 C22_1 120.3(2) . . ?
O6_1 C25_1 Ca1 58.53(13) . 1_545 ?
O5_1 C25_1 Ca1 62.58(14) . 1_545 ?
C22_1 C25_1 Ca1 176.93(19) . 1_545 ?
C27_1 C26_1 C31_1 118.2(3) . . ?
C27_1 C26_1 C17_1 122.6(3) . . ?
C31_1 C26_1 C17_1 119.0(3) . . ?
C28_1 C27_1 C26_1 121.4(3) . . ?
C28_1 C27_1 H27_1 119.3 . . ?
C26_1 C27_1 H27_1 119.3 . . ?
C27_1 C28_1 C29_1 119.9(3) . . ?
C27_1 C28_1 H28_1 120.0 . . ?
C29_1 C28_1 H28_1 120.0 . . ?
C30_1 C29_1 C28_1 119.0(3) . . ?
C30_1 C29_1 C32_1 121.9(3) . . ?
C28_1 C29_1 C32_1 119.1(3) . . ?
C31_1 C30_1 C29_1 121.0(3) . . ?
C31_1 C30_1 H30_1 119.5 . . ?
C29_1 C30_1 H30_1 119.5 . . ?
C30_1 C31_1 C26_1 120.4(3) . . ?
C30_1 C31_1 H31_1 119.8 . . ?
C26_1 C31_1 H31_1 119.8 . . ?
O7_1 C32_1 O8_1 124.8(3) . . ?
O7_1 C32_1 C29_1 116.8(3) . . ?
O8_1 C32_1 C29_1 118.3(3) . . ?
C1_1 O1_1 Ca1 89.83(17) . 1_544 ?
C1_1 O2_1 Ca2 166.02(19) . . ?
C1_1 O2_1 Ca1 90.44(16) . 1_544 ?
Ca2 O2_1 Ca1 100.73(7) . 1_544 ?
C16_1 O3_1 Ca1 169.8(3) . 1_444 ?
C16_1 O4_1 H4A_1 109.5 . . ?
C25_1 O5_1 Ca1 167.50(18) . 2_867 ?
C25_1 O5_1 Ca1 91.55(16) . 1_545 ?
Ca1 O5_1 Ca1 100.56(7) 2_867 1_545 ?
C25_1 O6_1 Ca2 160.23(18) . 1_556 ?
C25_1 O6_1 Ca1 95.82(15) . 1_545 ?
Ca2 O6_1 Ca1 98.47(7) 1_556 1_545 ?
C32_1 O7_1 Ca1 141.2(2) . . ?
C32_1 O8_1 Ca2 127.9(2) . 1_566 ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 H1_3 120.0 . . ?
C6_3 C1_3 H1_3 120.0 . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C3_3 C2_3 C7_3 119.2(7) . . ?
C1_3 C2_3 C7_3 120.7(7) . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 C8_3 121.9(8) . . ?
C4_3 C3_3 C8_3 118.1(8) . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C3_3 C8_3 H8A_3 109.5 . . ?
C3_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C3_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 C7_2 120.6(11) . . ?
C3_2 C2_2 C7_2 119.4(11) . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C2_4 C1_4 H1_4 120.0 . . ?
C6_4 C1_4 H1_4 120.0 . . ?
C7_4 C2_4 C1_4 115.4(12) . . ?
C7_4 C2_4 C3_4 124.6(12) . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C8_4 C3_4 C4_4 118.3(14) . . ?
C8_4 C3_4 C2_4 121.6(14) . . ?
C4_4 C3_4 C2_4 120.0 . . ?
C3_4 C4_4 C5_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C1_4 C6_4 H6_4 120.0 . . ?
C2_4 C7_4 H7A_4 120.0 . . ?
C2_4 C7_4 H7B_4 120.0 . . ?
H7A_4 C7_4 H7B_4 120.0 . . ?
C3_4 C8_4 H8A_4 120.0 . . ?
C3_4 C8_4 H8B_4 120.0 . . ?
H8A_4 C8_4 H8B_4 120.0 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_1 C1_1 C2_1 C3_1 149.3(3) . . . . ?
O2_1 C1_1 C2_1 C3_1 -27.3(5) . . . . ?
Ca1 C1_1 C2_1 C3_1 54.3(7) 1_544 . . . ?
O1_1 C1_1 C2_1 C7_1 -29.6(5) . . . . ?
O2_1 C1_1 C2_1 C7_1 153.7(3) . . . . ?
Ca1 C1_1 C2_1 C7_1 -124.7(5) 1_544 . . . ?
C7_1 C2_1 C3_1 C4_1 1.4(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -177.6(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.9(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.5(6) . . . . ?
C3_1 C4_1 C5_1 C8_1 179.0(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.5(6) . . . . ?
C8_1 C5_1 C6_1 C7_1 -177.0(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 -2.0(6) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.5(5) . . . . ?
C1_1 C2_1 C7_1 C6_1 179.5(3) . . . . ?
C18_1 N1_1 C8_1 C9_1 -8.0(5) . . . . ?
C18_1 N1_1 C8_1 C5_1 169.3(3) . . . . ?
C6_1 C5_1 C8_1 N1_1 27.5(5) . . . . ?
C4_1 C5_1 C8_1 N1_1 -151.0(4) . . . . ?
C6_1 C5_1 C8_1 C9_1 -155.3(3) . . . . ?
C4_1 C5_1 C8_1 C9_1 26.2(5) . . . . ?
C17_1 N2_1 C9_1 C8_1 -9.1(4) . . . . ?
C17_1 N2_1 C9_1 C10_1 169.7(3) . . . . ?
N1_1 C8_1 C9_1 N2_1 17.9(5) . . . . ?
C5_1 C8_1 C9_1 N2_1 -159.2(3) . . . . ?
N1_1 C8_1 C9_1 C10_1 -160.7(3) . . . . ?
C5_1 C8_1 C9_1 C10_1 22.1(5) . . . . ?
N2_1 C9_1 C10_1 C15_1 37.1(4) . . . . ?
C8_1 C9_1 C10_1 C15_1 -144.1(3) . . . . ?
N2_1 C9_1 C10_1 C11_1 -140.9(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 37.9(5) . . . . ?
C15_1 C10_1 C11_1 C12_1 1.8(6) . . . . ?
C9_1 C10_1 C11_1 C12_1 179.8(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 -0.4(7) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.4(6) . . . . ?
C11_1 C12_1 C13_1 C16_1 179.4(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 1.7(6) . . . . ?
C16_1 C13_1 C14_1 C15_1 -179.1(3) . . . . ?
C13_1 C14_1 C15_1 C10_1 -0.3(5) . . . . ?
C11_1 C10_1 C15_1 C14_1 -1.4(5) . . . . ?
C9_1 C10_1 C15_1 C14_1 -179.5(3) . . . . ?
C12_1 C13_1 C16_1 O3_1 -8.9(6) . . . . ?
C14_1 C13_1 C16_1 O3_1 171.9(4) . . . . ?
C12_1 C13_1 C16_1 O4_1 170.8(4) . . . . ?
C14_1 C13_1 C16_1 O4_1 -8.4(5) . . . . ?
C9_1 N2_1 C17_1 C18_1 -8.6(4) . . . . ?
C9_1 N2_1 C17_1 C26_1 169.3(3) . . . . ?
C8_1 N1_1 C18_1 C17_1 -9.6(4) . . . . ?
C8_1 N1_1 C18_1 C19_1 166.6(3) . . . . ?
N2_1 C17_1 C18_1 N1_1 18.5(4) . . . . ?
C26_1 C17_1 C18_1 N1_1 -159.1(3) . . . . ?
N2_1 C17_1 C18_1 C19_1 -157.5(3) . . . . ?
C26_1 C17_1 C18_1 C19_1 24.9(5) . . . . ?
N1_1 C18_1 C19_1 C24_1 39.3(4) . . . . ?
C17_1 C18_1 C19_1 C24_1 -144.7(3) . . . . ?
N1_1 C18_1 C19_1 C20_1 -135.9(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 40.2(4) . . . . ?
C24_1 C19_1 C20_1 C21_1 -1.5(5) . . . . ?
C18_1 C19_1 C20_1 C21_1 173.8(3) . . . . ?
C19_1 C20_1 C21_1 C22_1 0.9(5) . . . . ?
C20_1 C21_1 C22_1 C23_1 1.5(5) . . . . ?
C20_1 C21_1 C22_1 C25_1 -177.1(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 -3.2(5) . . . . ?
C25_1 C22_1 C23_1 C24_1 175.4(3) . . . . ?
C22_1 C23_1 C24_1 C19_1 2.6(5) . . . . ?
C20_1 C19_1 C24_1 C23_1 -0.2(5) . . . . ?
C18_1 C19_1 C24_1 C23_1 -175.5(3) . . . . ?
C21_1 C22_1 C25_1 O6_1 9.5(4) . . . . ?
C23_1 C22_1 C25_1 O6_1 -169.1(3) . . . . ?
C21_1 C22_1 C25_1 O5_1 -170.9(3) . . . . ?
C23_1 C22_1 C25_1 O5_1 10.5(4) . . . . ?
N2_1 C17_1 C26_1 C27_1 -147.8(3) . . . . ?
C18_1 C17_1 C26_1 C27_1 29.9(4) . . . . ?
N2_1 C17_1 C26_1 C31_1 27.7(4) . . . . ?
C18_1 C17_1 C26_1 C31_1 -154.7(3) . . . . ?
C31_1 C26_1 C27_1 C28_1 -2.3(4) . . . . ?
C17_1 C26_1 C27_1 C28_1 173.2(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 2.4(5) . . . . ?
C27_1 C28_1 C29_1 C30_1 -0.8(5) . . . . ?
C27_1 C28_1 C29_1 C32_1 -179.0(3) . . . . ?
C28_1 C29_1 C30_1 C31_1 -0.9(5) . . . . ?
C32_1 C29_1 C30_1 C31_1 177.2(3) . . . . ?
C29_1 C30_1 C31_1 C26_1 1.1(5) . . . . ?
C27_1 C26_1 C31_1 C30_1 0.5(4) . . . . ?
C17_1 C26_1 C31_1 C30_1 -175.1(3) . . . . ?
C30_1 C29_1 C32_1 O7_1 -169.2(3) . . . . ?
C28_1 C29_1 C32_1 O7_1 8.9(4) . . . . ?
C30_1 C29_1 C32_1 O8_1 10.2(5) . . . . ?
C28_1 C29_1 C32_1 O8_1 -171.6(3) . . . . ?
O2_1 C1_1 O1_1 Ca1 20.8(3) . . . 1_544 ?
C2_1 C1_1 O1_1 Ca1 -155.7(3) . . . 1_544 ?
O1_1 C1_1 O2_1 Ca2 122.3(7) . . . . ?
C2_1 C1_1 O2_1 Ca2 -61.1(9) . . . . ?
Ca1 C1_1 O2_1 Ca2 143.3(8) 1_544 . . . ?
O1_1 C1_1 O2_1 Ca1 -21.0(3) . . . 1_544 ?
C2_1 C1_1 O2_1 Ca1 155.6(3) . . . 1_544 ?
O4_1 C16_1 O3_1 Ca1 -123.0(14) . . . 1_444 ?
C13_1 C16_1 O3_1 Ca1 56.6(16) . . . 1_444 ?
O6_1 C25_1 O5_1 Ca1 166.6(7) . . . 2_867 ?
C22_1 C25_1 O5_1 Ca1 -13.0(11) . . . 2_867 ?
Ca1 C25_1 O5_1 Ca1 165.9(9) 1_545 . . 2_867 ?
O6_1 C25_1 O5_1 Ca1 0.7(3) . . . 1_545 ?
C22_1 C25_1 O5_1 Ca1 -178.9(2) . . . 1_545 ?
O5_1 C25_1 O6_1 Ca2 -136.9(5) . . . 1_556 ?
C22_1 C25_1 O6_1 Ca2 42.7(7) . . . 1_556 ?
Ca1 C25_1 O6_1 Ca2 -136.2(6) 1_545 . . 1_556 ?
O5_1 C25_1 O6_1 Ca1 -0.7(3) . . . 1_545 ?
C22_1 C25_1 O6_1 Ca1 178.9(2) . . . 1_545 ?
O8_1 C32_1 O7_1 Ca1 -15.4(6) . . . . ?
C29_1 C32_1 O7_1 Ca1 164.0(2) . . . . ?
O7_1 C32_1 O8_1 Ca2 19.1(5) . . . 1_566 ?
C29_1 C32_1 O8_1 Ca2 -160.30(19) . . . 1_566 ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
C6_3 C1_3 C2_3 C7_3 -178.5(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C7_3 C2_3 C3_3 C4_3 178.5(9) . . . . ?
C1_3 C2_3 C3_3 C8_3 177.3(9) . . . . ?
C7_3 C2_3 C3_3 C8_3 -4.3(11) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C8_3 C3_3 C4_3 C5_3 -177.4(9) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C6_2 C1_2 C2_2 C7_2 -178.8(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C7_2 C2_2 C3_2 C4_2 178.9(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C6_4 C1_4 C2_4 C7_4 -178.5(15) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C7_4 C2_4 C3_4 C8_4 -4.1(19) . . . . ?
C1_4 C2_4 C3_4 C8_4 177.5(18) . . . . ?
C7_4 C2_4 C3_4 C4_4 178.4(16) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C8_4 C3_4 C4_4 C5_4 -177.6(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?

_refine_diff_density_max         0.742
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.088

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_znz8930_1_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2093142'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H58 Ca3 N4 O18'
_chemical_formula_weight         1483.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Ca Ca 0.3953 1.0257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9450(4)
_cell_length_b                   11.9934(4)
_cell_length_c                   16.6979(6)
_cell_angle_alpha                103.8040(10)
_cell_angle_beta                 100.041(2)
_cell_angle_gamma                102.1880(10)
_cell_volume                     1836.77(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      53.00

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             770
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9742
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.423
_diffrn_reflns_theta_max         53.027
_diffrn_reflns_theta_full        53.027
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             9742
_reflns_number_gt                8605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1074P)²+2.0363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9742
_refine_ls_number_parameters     502
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 1.36310(8) 0.98132(7) 1.06432(4) 0.0249(2) Uani 1 1 d . . . . .
Ca2 Ca 1.000000 0.000000 0.000000 0.0230(3) Uani 1 2 d S . P . .
O1 O 0.2781(4) 0.3190(4) 0.0971(2) 0.0582(10) Uani 1 1 d G . . . .
H1A H 0.187929 0.286594 0.088304 0.087 Uiso 1 1 d G U . . .
H1B H 0.304225 0.275677 0.056014 0.087 Uiso 1 1 d DG U . . .
C1_1 C 1.2174(5) -0.0132(4) 0.1897(2) 0.0309(9) Uani 1 1 d . U . . .
N1_1 N 1.1357(4) 0.1934(3) 0.5684(2) 0.0282(7) Uani 1 1 d . U . . .
C2_1 C 1.1756(4) 0.0407(4) 0.2690(2) 0.0284(9) Uani 1 1 d . U . . .
N2_1 N 0.9659(4) 0.3466(3) 0.5731(2) 0.0289(7) Uani 1 1 d . U . . .
C3_1 C 1.1211(5) 0.1385(4) 0.2740(2) 0.0355(10) Uani 1 1 d . U . . .
H3_1 H 1.107145 0.168768 0.226427 0.043 Uiso 1 1 calc R U . . .
C4_1 C 1.0870(5) 0.1921(4) 0.3474(3) 0.0368(10) Uani 1 1 d . U . . .
H4_1 H 1.053408 0.261182 0.350818 0.044 Uiso 1 1 calc R U . . .
C5_1 C 1.1009(4) 0.1462(4) 0.4169(2) 0.0297(9) Uani 1 1 d . U . . .
C6_1 C 1.1539(5) 0.0467(4) 0.4109(2) 0.0334(9) Uani 1 1 d . U . . .
H6_1 H 1.163179 0.013592 0.457293 0.040 Uiso 1 1 calc R U . . .
C7_1 C 1.1929(5) -0.0043(4) 0.3385(3) 0.0346(10) Uani 1 1 d . U . . .
H7_1 H 1.231843 -0.070496 0.335956 0.042 Uiso 1 1 calc R U . . .
C8_1 C 1.0638(4) 0.2039(4) 0.4958(2) 0.0287(9) Uani 1 1 d . U . . .
C9_1 C 0.9629(4) 0.2710(4) 0.4996(2) 0.0291(9) Uani 1 1 d . U . . .
C10_1 C 0.8477(5) 0.2651(4) 0.4276(2) 0.0317(9) Uani 1 1 d . U . . .
C11_1 C 0.7769(5) 0.1587(4) 0.3659(3) 0.0422(11) Uani 1 1 d . U . . .
H11_1 H 0.802366 0.087478 0.368751 0.051 Uiso 1 1 calc R U . . .
C12_1 C 0.6688(6) 0.1565(4) 0.3002(3) 0.0467(12) Uani 1 1 d . U . . .
H12_1 H 0.620311 0.083490 0.258110 0.056 Uiso 1 1 calc R U . . .
C13_1 C 0.6314(5) 0.2595(4) 0.2955(3) 0.0362(10) Uani 1 1 d . U . . .
C14_1 C 0.6986(5) 0.3655(4) 0.3578(3) 0.0357(10) Uani 1 1 d . U . . .
H14_1 H 0.671191 0.436105 0.355566 0.043 Uiso 1 1 calc R U . . .
C15_1 C 0.8071(5) 0.3675(4) 0.4238(2) 0.0338(10) Uani 1 1 d . U . . .
H15_1 H 0.853709 0.440055 0.466688 0.041 Uiso 1 1 calc R U . . .
C16_1 C 0.5194(5) 0.2535(4) 0.2215(3) 0.0359(10) Uani 1 1 d . U . . .
C17_1 C 1.0518(4) 0.3477(3) 0.6454(2) 0.0256(8) Uani 1 1 d . U . . .
C18_1 C 1.1226(4) 0.2572(4) 0.6424(2) 0.0263(8) Uani 1 1 d . U . . .
C19_1 C 1.1787(4) 0.2229(3) 0.7191(2) 0.0272(8) Uani 1 1 d . U . . .
C20_1 C 1.1019(4) 0.2199(4) 0.7807(2) 0.0288(9) Uani 1 1 d . U . . .
H20_1 H 1.018544 0.247048 0.776163 0.035 Uiso 1 1 calc R U . . .
C21_1 C 1.1450(4) 0.1781(4) 0.8486(2) 0.0282(9) Uani 1 1 d . U . . .
H21_1 H 1.090672 0.175917 0.889959 0.034 Uiso 1 1 calc R U . . .
C22_1 C 1.2672(4) 0.1392(3) 0.8564(2) 0.0254(8) Uani 1 1 d . U . . .
C23_1 C 1.3483(5) 0.1458(4) 0.7966(3) 0.0320(9) Uani 1 1 d . U . . .
H23_1 H 1.434632 0.123187 0.803003 0.038 Uiso 1 1 calc R U . . .
C24_1 C 1.3025(5) 0.1855(4) 0.7278(3) 0.0334(9) Uani 1 1 d . U . . .
H24_1 H 1.356273 0.187252 0.686173 0.040 Uiso 1 1 calc R U . . .
C25_1 C 1.3074(4) 0.0883(3) 0.9280(2) 0.0263(8) Uani 1 1 d . U . . .
C26_1 C 1.0643(4) 0.4486(3) 0.7197(2) 0.0266(8) Uani 1 1 d . U . . .
C27_1 C 1.1899(4) 0.5008(4) 0.7816(3) 0.0302(9) Uani 1 1 d . U . . .
H27_1 H 1.267512 0.466528 0.779904 0.036 Uiso 1 1 calc R U . . .
C28_1 C 1.2025(5) 0.6026(4) 0.8458(3) 0.0318(9) Uani 1 1 d . U . . .
H28_1 H 1.289598 0.638219 0.887012 0.038 Uiso 1 1 calc R U . . .
C29_1 C 1.0904(5) 0.6532(4) 0.8509(2) 0.0299(9) Uani 1 1 d . U . . .
C30_1 C 0.9643(5) 0.6001(4) 0.7894(3) 0.0343(10) Uani 1 1 d . U . . .
H30_1 H 0.885670 0.632977 0.792279 0.041 Uiso 1 1 calc R U . . .
C31_1 C 0.9523(5) 0.5001(4) 0.7242(3) 0.0332(9) Uani 1 1 d . U . . .
H31_1 H 0.866185 0.466223 0.681872 0.040 Uiso 1 1 calc R U . . .
C32_1 C 1.1081(5) 0.7650(4) 0.9198(2) 0.0310(9) Uani 1 1 d . U . . .
O1_1 O 1.3141(3) -0.0650(3) 0.19258(18) 0.0388(7) Uani 1 1 d . U . . .
O2_1 O 1.1567(3) 0.0018(3) 0.12029(16) 0.0296(6) Uani 1 1 d . U . . .
O3_1 O 0.4719(3) 0.1661(3) 0.16004(19) 0.0422(8) Uani 1 1 d . U . . .
O4_1 O 0.4754(4) 0.3499(3) 0.2279(2) 0.0497(9) Uani 1 1 d . U . . .
H4A_1 H 0.412140 0.340204 0.184479 0.075 Uiso 1 1 calc DR U . . .
O5_1 O 1.4244(3) 0.0630(3) 0.94138(17) 0.0317(7) Uani 1 1 d . U . . .
O6_1 O 1.2223(3) 0.0726(3) 0.97451(17) 0.0308(6) Uani 1 1 d . U . . .
O7_1 O 1.2300(3) 0.8132(3) 0.96700(19) 0.0407(8) Uani 1 1 d . U . . .
O8_1 O 1.0018(3) 0.8050(3) 0.92724(19) 0.0380(7) Uani 1 1 d . U . . .
C1_2 C 0.0604(14) 0.6102(14) 0.0649(9) 0.079(4) Uani 0.5 1 d DG U P A -1
H1_2 H 0.084365 0.682934 0.108861 0.094 Uiso 0.5 1 calc R U P A -1
C2_2 C 0.1658(12) 0.5573(14) 0.0436(10) 0.092(4) Uani 0.5 1 d DG U P A -1
C3_2 C 0.1307(15) 0.4509(15) -0.0208(11) 0.112(5) Uani 0.5 1 d DG U P A -1
H3_2 H 0.202769 0.414675 -0.035335 0.135 Uiso 0.5 1 calc R U P A -1
C4_2 C -0.0098(16) 0.3974(17) -0.0639(12) 0.134(7) Uani 0.5 1 d DG U P A -1
H4_2 H -0.033749 0.324736 -0.107899 0.161 Uiso 0.5 1 calc R U P A -1
C5_2 C -0.1152(13) 0.4504(18) -0.0426(12) 0.114(5) Uani 0.5 1 d DG U P A -1
C6_2 C -0.0801(13) 0.5568(17) 0.0218(11) 0.103(5) Uani 0.5 1 d DG U P A -1
H6_2 H -0.152158 0.592992 0.036295 0.123 Uiso 0.5 1 calc R U P A -1
C7_2 C 0.331470 0.611835 0.096148 0.122(7) Uani 0.5 1 d D U P A -1
H7A_2 H 0.341432 0.686434 0.139354 0.183 Uiso 0.5 1 calc R U P A -1
H7B_2 H 0.361259 0.554560 0.123694 0.183 Uiso 0.5 1 calc R U P A -1
H7C_2 H 0.390901 0.627187 0.056863 0.183 Uiso 0.5 1 calc R U P A -1
C8_2 C -0.281(2) 0.3882(19) -0.0889(13) 0.128(7) Uani 0.5 1 d D U P A -1
H8A_2 H -0.289622 0.314480 -0.132644 0.192 Uiso 0.5 1 calc R U P A -1
H8B_2 H -0.332859 0.370012 -0.046852 0.192 Uiso 0.5 1 calc R U P A -1
H8C_2 H -0.320511 0.442701 -0.115309 0.192 Uiso 0.5 1 calc R U P A -1
C1_3 C 0.5546(17) 0.2831(19) 0.5783(13) 0.246(7) Uani 1 1 d . U . B 1
H1A_3 H 0.528473 0.276452 0.631240 0.369 Uiso 1 1 calc R U . B 1
H1B_3 H 0.653798 0.281904 0.582605 0.369 Uiso 1 1 calc R U . B 1
H1C_3 H 0.493967 0.215952 0.530995 0.369 Uiso 1 1 calc R U . B 1
C2_3 C 0.534(2) 0.404(3) 0.5621(17) 0.233(6) Uani 1 1 d . U . B 1
C3_3 C 0.444(2) 0.3830(19) 0.4751(14) 0.208(6) Uani 1 1 d . U . B 1
H3_3 H 0.400889 0.301738 0.444785 0.250 Uiso 1 1 calc R U . B 1
C4_3 C 0.4128(19) 0.469(2) 0.4298(12) 0.209(6) Uani 1 1 d . U . B 1
H4_3 H 0.336446 0.431513 0.381248 0.251 Uiso 1 1 calc R U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O7_1 2.240(3) . ?
Ca1 O5_1 2.297(3) 2_867 ?
Ca1 O3_1 2.309(3) 1_666 ?
Ca1 O2_1 2.433(3) 1_566 ?
Ca1 O1_1 2.439(3) 1_566 ?
Ca1 O6_1 2.471(2) 1_565 ?
Ca1 O5_1 2.587(3) 1_565 ?
Ca1 C1_1 2.741(4) 1_566 ?
Ca1 C25_1 2.896(4) 1_565 ?
Ca1 Ca2 3.6534(7) 1_566 ?
Ca1 Ca1 3.7700(15) 2_877 ?
Ca2 O2_1 2.310(2) 2_755 ?
Ca2 O2_1 2.310(2) . ?
Ca2 O6_1 2.349(3) 2_756 ?
Ca2 O6_1 2.349(3) 1_554 ?
Ca2 O8_1 2.370(3) 2_766 ?
Ca2 O8_1 2.370(3) 1_544 ?
O1 H1A 0.8700 . ?
O1 H1B 0.8699 . ?
C1_1 O1_1 1.250(5) . ?
C1_1 O2_1 1.280(5) . ?
C1_1 C2_1 1.498(5) . ?
N1_1 C18_1 1.333(5) . ?
N1_1 C8_1 1.343(5) . ?
C2_1 C3_1 1.384(6) . ?
C2_1 C7_1 1.390(5) . ?
N2_1 C9_1 1.331(5) . ?
N2_1 C17_1 1.347(5) . ?
C3_1 C4_1 1.375(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.397(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.392(6) . ?
C5_1 C8_1 1.481(5) . ?
C6_1 C7_1 1.378(6) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.413(5) . ?
C9_1 C10_1 1.486(5) . ?
C10_1 C15_1 1.383(6) . ?
C10_1 C11_1 1.388(6) . ?
C11_1 C12_1 1.386(6) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.379(6) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.383(6) . ?
C13_1 C16_1 1.489(6) . ?
C14_1 C15_1 1.393(6) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
C16_1 O3_1 1.218(5) . ?
C16_1 O4_1 1.307(5) . ?
C17_1 C18_1 1.409(5) . ?
C17_1 C26_1 1.479(5) . ?
C18_1 C19_1 1.489(5) . ?
C19_1 C20_1 1.386(6) . ?
C19_1 C24_1 1.392(6) . ?
C20_1 C21_1 1.384(5) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.387(5) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.394(6) . ?
C22_1 C25_1 1.499(5) . ?
C23_1 C24_1 1.387(5) . ?
C23_1 H23_1 0.9500 . ?
C24_1 H24_1 0.9500 . ?
C25_1 O6_1 1.259(5) . ?
C25_1 O5_1 1.260(5) . ?
C26_1 C31_1 1.388(6) . ?
C26_1 C27_1 1.390(6) . ?
C27_1 C28_1 1.385(6) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.383(6) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.391(6) . ?
C29_1 C32_1 1.499(5) . ?
C30_1 C31_1 1.382(6) . ?
C30_1 H30_1 0.9500 . ?
C31_1 H31_1 0.9500 . ?
C32_1 O7_1 1.256(5) . ?
C32_1 O8_1 1.262(5) . ?
O4_1 H4A_1 0.8400 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.637(12) . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C8_2 1.623(14) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C1_3 C2_3 1.59(3) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C4_3 1.47(3) 2_666 ?
C2_3 C3_3 1.50(3) . ?
C3_3 C4_3 1.47(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 H4_3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7_1 Ca1 O5_1 95.52(11) . 2_867 ?
O7_1 Ca1 O3_1 171.46(11) . 1_666 ?
O5_1 Ca1 O3_1 92.46(12) 2_867 1_666 ?
O7_1 Ca1 O2_1 89.19(11) . 1_566 ?
O5_1 Ca1 O2_1 157.16(10) 2_867 1_566 ?
O3_1 Ca1 O2_1 84.61(11) 1_666 1_566 ?
O7_1 Ca1 O1_1 99.55(12) . 1_566 ?
O5_1 Ca1 O1_1 103.24(10) 2_867 1_566 ?
O3_1 Ca1 O1_1 81.52(12) 1_666 1_566 ?
O2_1 Ca1 O1_1 53.93(9) 1_566 1_566 ?
O7_1 Ca1 O6_1 82.18(11) . 1_565 ?
O5_1 Ca1 O6_1 130.41(10) 2_867 1_565 ?
O3_1 Ca1 O6_1 90.33(11) 1_666 1_565 ?
O2_1 Ca1 O6_1 72.34(9) 1_566 1_565 ?
O1_1 Ca1 O6_1 126.10(9) 1_566 1_565 ?
O7_1 Ca1 O5_1 88.23(11) . 1_565 ?
O5_1 Ca1 O5_1 79.10(10) 2_867 1_565 ?
O3_1 Ca1 O5_1 90.29(11) 1_666 1_565 ?
O2_1 Ca1 O5_1 123.46(8) 1_566 1_565 ?
O1_1 Ca1 O5_1 171.54(11) 1_566 1_565 ?
O6_1 Ca1 O5_1 51.37(9) 1_565 1_565 ?
O7_1 Ca1 C1_1 100.41(13) . 1_566 ?
O5_1 Ca1 C1_1 129.61(11) 2_867 1_566 ?
O3_1 Ca1 C1_1 76.64(13) 1_666 1_566 ?
O2_1 Ca1 C1_1 27.85(10) 1_566 1_566 ?
O1_1 Ca1 C1_1 27.13(10) 1_566 1_566 ?
O6_1 Ca1 C1_1 99.12(10) 1_565 1_566 ?
O5_1 Ca1 C1_1 148.15(10) 1_565 1_566 ?
O7_1 Ca1 C25_1 83.91(12) . 1_565 ?
O5_1 Ca1 C25_1 104.82(10) 2_867 1_565 ?
O3_1 Ca1 C25_1 91.12(11) 1_666 1_565 ?
O2_1 Ca1 C25_1 97.88(10) 1_566 1_565 ?
O1_1 Ca1 C25_1 151.25(10) 1_566 1_565 ?
O6_1 Ca1 C25_1 25.60(10) 1_565 1_565 ?
O5_1 Ca1 C25_1 25.80(10) 1_565 1_565 ?
C1_1 Ca1 C25_1 124.12(11) 1_566 1_565 ?
O7_1 Ca1 Ca2 69.26(8) . 1_566 ?
O5_1 Ca1 Ca2 161.27(8) 2_867 1_566 ?
O3_1 Ca1 Ca2 102.32(8) 1_666 1_566 ?
O2_1 Ca1 Ca2 38.41(6) 1_566 1_566 ?
O1_1 Ca1 Ca2 90.42(7) 1_566 1_566 ?
O6_1 Ca1 Ca2 39.48(7) 1_565 1_566 ?
O5_1 Ca1 Ca2 89.26(6) 1_565 1_566 ?
C1_1 Ca1 Ca2 66.03(8) 1_566 1_566 ?
C25_1 Ca1 Ca2 63.92(8) 1_565 1_566 ?
O7_1 Ca1 Ca1 92.14(9) . 2_877 ?
O5_1 Ca1 Ca1 42.35(7) 2_867 2_877 ?
O3_1 Ca1 Ca1 91.70(9) 1_666 2_877 ?
O2_1 Ca1 Ca1 160.02(7) 1_566 2_877 ?
O1_1 Ca1 Ca1 144.90(8) 1_566 2_877 ?
O6_1 Ca1 Ca1 88.09(7) 1_565 2_877 ?
O5_1 Ca1 Ca1 36.75(6) 1_565 2_877 ?
C1_1 Ca1 Ca1 166.23(10) 1_566 2_877 ?
C25_1 Ca1 Ca1 62.49(8) 1_565 2_877 ?
Ca2 Ca1 Ca1 124.62(3) 1_566 2_877 ?
O2_1 Ca2 O2_1 180.00(14) 2_755 . ?
O2_1 Ca2 O6_1 76.81(9) 2_755 2_756 ?
O2_1 Ca2 O6_1 103.19(9) . 2_756 ?
O2_1 Ca2 O6_1 103.19(9) 2_755 1_554 ?
O2_1 Ca2 O6_1 76.81(9) . 1_554 ?
O6_1 Ca2 O6_1 180.00(15) 2_756 1_554 ?
O2_1 Ca2 O8_1 92.53(10) 2_755 2_766 ?
O2_1 Ca2 O8_1 87.47(10) . 2_766 ?
O6_1 Ca2 O8_1 89.05(10) 2_756 2_766 ?
O6_1 Ca2 O8_1 90.95(10) 1_554 2_766 ?
O2_1 Ca2 O8_1 87.47(10) 2_755 1_544 ?
O2_1 Ca2 O8_1 92.53(10) . 1_544 ?
O6_1 Ca2 O8_1 90.95(10) 2_756 1_544 ?
O6_1 Ca2 O8_1 89.05(10) 1_554 1_544 ?
O8_1 Ca2 O8_1 180.00(19) 2_766 1_544 ?
O2_1 Ca2 Ca1 139.14(7) 2_755 1_544 ?
O2_1 Ca2 Ca1 40.86(7) . 1_544 ?
O6_1 Ca2 Ca1 138.01(6) 2_756 1_544 ?
O6_1 Ca2 Ca1 41.99(6) 1_554 1_544 ?
O8_1 Ca2 Ca1 105.84(7) 2_766 1_544 ?
O8_1 Ca2 Ca1 74.16(7) 1_544 1_544 ?
O2_1 Ca2 Ca1 40.86(7) 2_755 2_766 ?
O2_1 Ca2 Ca1 139.14(7) . 2_766 ?
O6_1 Ca2 Ca1 41.99(6) 2_756 2_766 ?
O6_1 Ca2 Ca1 138.01(6) 1_554 2_766 ?
O8_1 Ca2 Ca1 74.16(7) 2_766 2_766 ?
O8_1 Ca2 Ca1 105.84(7) 1_544 2_766 ?
Ca1 Ca2 Ca1 180.00(2) 1_544 2_766 ?
H1A O1 H1B 104.5 . . ?
O1_1 C1_1 O2_1 121.6(4) . . ?
O1_1 C1_1 C2_1 120.5(3) . . ?
O2_1 C1_1 C2_1 117.7(3) . . ?
O1_1 C1_1 Ca1 62.9(2) . 1_544 ?
O2_1 C1_1 Ca1 62.6(2) . 1_544 ?
C2_1 C1_1 Ca1 156.5(3) . 1_544 ?
C18_1 N1_1 C8_1 119.4(3) . . ?
C3_1 C2_1 C7_1 119.3(4) . . ?
C3_1 C2_1 C1_1 119.4(3) . . ?
C7_1 C2_1 C1_1 121.3(3) . . ?
C9_1 N2_1 C17_1 120.1(3) . . ?
C4_1 C3_1 C2_1 120.4(4) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 120.9(4) . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C6_1 C5_1 C4_1 118.3(4) . . ?
C6_1 C5_1 C8_1 120.8(3) . . ?
C4_1 C5_1 C8_1 120.8(3) . . ?
C7_1 C6_1 C5_1 120.7(4) . . ?
C7_1 C6_1 H6_1 119.7 . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C6_1 C7_1 C2_1 120.4(4) . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C2_1 C7_1 H7_1 119.8 . . ?
N1_1 C8_1 C9_1 118.9(3) . . ?
N1_1 C8_1 C5_1 116.4(3) . . ?
C9_1 C8_1 C5_1 124.7(3) . . ?
N2_1 C9_1 C8_1 119.6(3) . . ?
N2_1 C9_1 C10_1 114.5(3) . . ?
C8_1 C9_1 C10_1 125.9(3) . . ?
C15_1 C10_1 C11_1 119.4(4) . . ?
C15_1 C10_1 C9_1 119.1(4) . . ?
C11_1 C10_1 C9_1 121.5(4) . . ?
C12_1 C11_1 C10_1 119.9(4) . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C13_1 C12_1 C11_1 120.4(4) . . ?
C13_1 C12_1 H12_1 119.8 . . ?
C11_1 C12_1 H12_1 119.8 . . ?
C12_1 C13_1 C14_1 120.2(4) . . ?
C12_1 C13_1 C16_1 118.4(4) . . ?
C14_1 C13_1 C16_1 121.4(4) . . ?
C13_1 C14_1 C15_1 119.2(4) . . ?
C13_1 C14_1 H14_1 120.4 . . ?
C15_1 C14_1 H14_1 120.4 . . ?
C10_1 C15_1 C14_1 120.8(4) . . ?
C10_1 C15_1 H15_1 119.6 . . ?
C14_1 C15_1 H15_1 119.6 . . ?
O3_1 C16_1 O4_1 122.5(4) . . ?
O3_1 C16_1 C13_1 123.0(4) . . ?
O4_1 C16_1 C13_1 114.5(4) . . ?
N2_1 C17_1 C18_1 118.1(3) . . ?
N2_1 C17_1 C26_1 114.9(3) . . ?
C18_1 C17_1 C26_1 127.0(3) . . ?
N1_1 C18_1 C17_1 120.4(3) . . ?
N1_1 C18_1 C19_1 116.6(3) . . ?
C17_1 C18_1 C19_1 122.9(3) . . ?
C20_1 C19_1 C24_1 118.7(3) . . ?
C20_1 C19_1 C18_1 119.7(3) . . ?
C24_1 C19_1 C18_1 121.4(4) . . ?
C21_1 C20_1 C19_1 120.9(4) . . ?
C21_1 C20_1 H20_1 119.5 . . ?
C19_1 C20_1 H20_1 119.5 . . ?
C20_1 C21_1 C22_1 120.2(4) . . ?
C20_1 C21_1 H21_1 119.9 . . ?
C22_1 C21_1 H21_1 119.9 . . ?
C21_1 C22_1 C23_1 119.5(3) . . ?
C21_1 C22_1 C25_1 119.1(3) . . ?
C23_1 C22_1 C25_1 121.4(3) . . ?
C24_1 C23_1 C22_1 119.8(4) . . ?
C24_1 C23_1 H23_1 120.1 . . ?
C22_1 C23_1 H23_1 120.1 . . ?
C23_1 C24_1 C19_1 120.8(4) . . ?
C23_1 C24_1 H24_1 119.6 . . ?
C19_1 C24_1 H24_1 119.6 . . ?
O6_1 C25_1 O5_1 121.2(3) . . ?
O6_1 C25_1 C22_1 118.5(3) . . ?
O5_1 C25_1 C22_1 120.3(3) . . ?
O6_1 C25_1 Ca1 58.00(18) . 1_545 ?
O5_1 C25_1 Ca1 63.25(19) . 1_545 ?
C22_1 C25_1 Ca1 175.8(3) . 1_545 ?
C31_1 C26_1 C27_1 118.5(4) . . ?
C31_1 C26_1 C17_1 119.3(4) . . ?
C27_1 C26_1 C17_1 121.9(3) . . ?
C28_1 C27_1 C26_1 120.4(4) . . ?
C28_1 C27_1 H27_1 119.8 . . ?
C26_1 C27_1 H27_1 119.8 . . ?
C29_1 C28_1 C27_1 121.1(4) . . ?
C29_1 C28_1 H28_1 119.4 . . ?
C27_1 C28_1 H28_1 119.4 . . ?
C28_1 C29_1 C30_1 118.4(4) . . ?
C28_1 C29_1 C32_1 120.0(4) . . ?
C30_1 C29_1 C32_1 121.6(4) . . ?
C31_1 C30_1 C29_1 120.6(4) . . ?
C31_1 C30_1 H30_1 119.7 . . ?
C29_1 C30_1 H30_1 119.7 . . ?
C30_1 C31_1 C26_1 120.9(4) . . ?
C30_1 C31_1 H31_1 119.6 . . ?
C26_1 C31_1 H31_1 119.6 . . ?
O7_1 C32_1 O8_1 124.1(4) . . ?
O7_1 C32_1 C29_1 116.9(3) . . ?
O8_1 C32_1 C29_1 119.0(4) . . ?
C1_1 O1_1 Ca1 90.0(2) . 1_544 ?
C1_1 O2_1 Ca2 166.3(3) . . ?
C1_1 O2_1 Ca1 89.6(2) . 1_544 ?
Ca2 O2_1 Ca1 100.72(9) . 1_544 ?
C16_1 O3_1 Ca1 167.6(3) . 1_444 ?
C16_1 O4_1 H4A_1 109.5 . . ?
C25_1 O5_1 Ca1 167.4(3) . 2_867 ?
C25_1 O5_1 Ca1 91.0(2) . 1_545 ?
Ca1 O5_1 Ca1 100.90(9) 2_867 1_545 ?
C25_1 O6_1 Ca2 154.2(3) . 1_556 ?
C25_1 O6_1 Ca1 96.4(2) . 1_545 ?
Ca2 O6_1 Ca1 98.53(10) 1_556 1_545 ?
C32_1 O7_1 Ca1 142.9(3) . . ?
C32_1 O8_1 Ca2 127.7(3) . 1_566 ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 C7_2 117.9(6) . . ?
C1_2 C2_2 C7_2 122.0(6) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C8_2 118.5(8) . . ?
C4_2 C5_2 C8_2 121.5(8) . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C5_2 C8_2 H8A_2 109.5 . . ?
C5_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C5_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.4 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C4_3 C2_3 C3_3 91(2) 2_666 . ?
C4_3 C2_3 C1_3 152(2) 2_666 . ?
C3_3 C2_3 C1_3 111(2) . . ?
C4_3 C3_3 C2_3 130(2) . . ?
C4_3 C3_3 H3_3 115.1 . . ?
C2_3 C3_3 H3_3 115.2 . . ?
C2_3 C4_3 C3_3 138(2) 2_666 . ?
C2_3 C4_3 H4_3 110.9 2_666 . ?
C3_3 C4_3 H4_3 110.9 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_1 C1_1 C2_1 C3_1 150.9(4) . . . . ?
O2_1 C1_1 C2_1 C3_1 -25.1(6) . . . . ?
Ca1 C1_1 C2_1 C3_1 59.3(8) 1_544 . . . ?
O1_1 C1_1 C2_1 C7_1 -27.9(7) . . . . ?
O2_1 C1_1 C2_1 C7_1 156.0(4) . . . . ?
Ca1 C1_1 C2_1 C7_1 -119.5(6) 1_544 . . . ?
C7_1 C2_1 C3_1 C4_1 1.3(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 -177.6(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.7(8) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.7(7) . . . . ?
C3_1 C4_1 C5_1 C8_1 -179.8(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.7(7) . . . . ?
C8_1 C5_1 C6_1 C7_1 -177.8(4) . . . . ?
C5_1 C6_1 C7_1 C2_1 -2.1(7) . . . . ?
C3_1 C2_1 C7_1 C6_1 1.1(7) . . . . ?
C1_1 C2_1 C7_1 C6_1 179.9(4) . . . . ?
C18_1 N1_1 C8_1 C9_1 -7.7(6) . . . . ?
C18_1 N1_1 C8_1 C5_1 170.3(4) . . . . ?
C6_1 C5_1 C8_1 N1_1 28.1(6) . . . . ?
C4_1 C5_1 C8_1 N1_1 -150.4(4) . . . . ?
C6_1 C5_1 C8_1 C9_1 -154.1(4) . . . . ?
C4_1 C5_1 C8_1 C9_1 27.4(7) . . . . ?
C17_1 N2_1 C9_1 C8_1 -8.8(6) . . . . ?
C17_1 N2_1 C9_1 C10_1 170.5(4) . . . . ?
N1_1 C8_1 C9_1 N2_1 17.3(6) . . . . ?
C5_1 C8_1 C9_1 N2_1 -160.5(4) . . . . ?
N1_1 C8_1 C9_1 C10_1 -161.9(4) . . . . ?
C5_1 C8_1 C9_1 C10_1 20.3(7) . . . . ?
N2_1 C9_1 C10_1 C15_1 34.7(6) . . . . ?
C8_1 C9_1 C10_1 C15_1 -146.1(4) . . . . ?
N2_1 C9_1 C10_1 C11_1 -143.1(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 36.2(7) . . . . ?
C15_1 C10_1 C11_1 C12_1 1.6(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 179.3(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.2(8) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.8(8) . . . . ?
C11_1 C12_1 C13_1 C16_1 177.1(5) . . . . ?
C12_1 C13_1 C14_1 C15_1 1.8(7) . . . . ?
C16_1 C13_1 C14_1 C15_1 -177.2(4) . . . . ?
C11_1 C10_1 C15_1 C14_1 -1.6(7) . . . . ?
C9_1 C10_1 C15_1 C14_1 -179.4(4) . . . . ?
C13_1 C14_1 C15_1 C10_1 -0.1(7) . . . . ?
C12_1 C13_1 C16_1 O3_1 -9.4(7) . . . . ?
C14_1 C13_1 C16_1 O3_1 169.6(5) . . . . ?
C12_1 C13_1 C16_1 O4_1 170.4(5) . . . . ?
C14_1 C13_1 C16_1 O4_1 -10.6(7) . . . . ?
C9_1 N2_1 C17_1 C18_1 -8.3(6) . . . . ?
C9_1 N2_1 C17_1 C26_1 169.9(4) . . . . ?
C8_1 N1_1 C18_1 C17_1 -9.6(6) . . . . ?
C8_1 N1_1 C18_1 C19_1 167.1(4) . . . . ?
N2_1 C17_1 C18_1 N1_1 18.1(6) . . . . ?
C26_1 C17_1 C18_1 N1_1 -159.9(4) . . . . ?
N2_1 C17_1 C18_1 C19_1 -158.4(4) . . . . ?
C26_1 C17_1 C18_1 C19_1 23.6(7) . . . . ?
N1_1 C18_1 C19_1 C20_1 -138.0(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 38.6(6) . . . . ?
N1_1 C18_1 C19_1 C24_1 37.5(6) . . . . ?
C17_1 C18_1 C19_1 C24_1 -145.9(4) . . . . ?
C24_1 C19_1 C20_1 C21_1 -1.6(6) . . . . ?
C18_1 C19_1 C20_1 C21_1 174.1(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 0.6(7) . . . . ?
C20_1 C21_1 C22_1 C23_1 1.8(6) . . . . ?
C20_1 C21_1 C22_1 C25_1 -176.8(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 -3.1(7) . . . . ?
C25_1 C22_1 C23_1 C24_1 175.4(4) . . . . ?
C22_1 C23_1 C24_1 C19_1 2.2(7) . . . . ?
C20_1 C19_1 C24_1 C23_1 0.1(7) . . . . ?
C18_1 C19_1 C24_1 C23_1 -175.4(4) . . . . ?
C21_1 C22_1 C25_1 O6_1 6.2(6) . . . . ?
C23_1 C22_1 C25_1 O6_1 -172.3(4) . . . . ?
C21_1 C22_1 C25_1 O5_1 -173.2(4) . . . . ?
C23_1 C22_1 C25_1 O5_1 8.3(6) . . . . ?
N2_1 C17_1 C26_1 C31_1 28.2(6) . . . . ?
C18_1 C17_1 C26_1 C31_1 -153.8(4) . . . . ?
N2_1 C17_1 C26_1 C27_1 -145.6(4) . . . . ?
C18_1 C17_1 C26_1 C27_1 32.4(6) . . . . ?
C31_1 C26_1 C27_1 C28_1 -0.5(6) . . . . ?
C17_1 C26_1 C27_1 C28_1 173.4(4) . . . . ?
C26_1 C27_1 C28_1 C29_1 1.3(6) . . . . ?
C27_1 C28_1 C29_1 C30_1 -0.6(6) . . . . ?
C27_1 C28_1 C29_1 C32_1 -178.5(4) . . . . ?
C28_1 C29_1 C30_1 C31_1 -0.8(7) . . . . ?
C32_1 C29_1 C30_1 C31_1 177.0(4) . . . . ?
C29_1 C30_1 C31_1 C26_1 1.6(7) . . . . ?
C27_1 C26_1 C31_1 C30_1 -1.0(6) . . . . ?
C17_1 C26_1 C31_1 C30_1 -175.0(4) . . . . ?
C28_1 C29_1 C32_1 O7_1 5.1(6) . . . . ?
C30_1 C29_1 C32_1 O7_1 -172.7(4) . . . . ?
C28_1 C29_1 C32_1 O8_1 -174.8(4) . . . . ?
C30_1 C29_1 C32_1 O8_1 7.4(6) . . . . ?
O2_1 C1_1 O1_1 Ca1 22.5(4) . . . 1_544 ?
C2_1 C1_1 O1_1 Ca1 -153.4(4) . . . 1_544 ?
O1_1 C1_1 O2_1 Ca2 116.5(10) . . . . ?
C2_1 C1_1 O2_1 Ca2 -67.4(12) . . . . ?
Ca1 C1_1 O2_1 Ca2 139.2(11) 1_544 . . . ?
O1_1 C1_1 O2_1 Ca1 -22.6(4) . . . 1_544 ?
C2_1 C1_1 O2_1 Ca1 153.4(4) . . . 1_544 ?
O4_1 C16_1 O3_1 Ca1 -113.5(13) . . . 1_444 ?
C13_1 C16_1 O3_1 Ca1 66.3(16) . . . 1_444 ?
O6_1 C25_1 O5_1 Ca1 163.0(11) . . . 2_867 ?
C22_1 C25_1 O5_1 Ca1 -17.7(15) . . . 2_867 ?
Ca1 C25_1 O5_1 Ca1 159.8(13) 1_545 . . 2_867 ?
O6_1 C25_1 O5_1 Ca1 3.2(4) . . . 1_545 ?
C22_1 C25_1 O5_1 Ca1 -177.5(3) . . . 1_545 ?
O5_1 C25_1 O6_1 Ca2 -128.5(5) . . . 1_556 ?
C22_1 C25_1 O6_1 Ca2 52.1(7) . . . 1_556 ?
Ca1 C25_1 O6_1 Ca2 -125.2(6) 1_545 . . 1_556 ?
O5_1 C25_1 O6_1 Ca1 -3.3(4) . . . 1_545 ?
C22_1 C25_1 O6_1 Ca1 177.3(3) . . . 1_545 ?
O8_1 C32_1 O7_1 Ca1 -13.6(8) . . . . ?
C29_1 C32_1 O7_1 Ca1 166.5(3) . . . . ?
O7_1 C32_1 O8_1 Ca2 18.5(6) . . . 1_566 ?
C29_1 C32_1 O8_1 Ca2 -161.6(3) . . . 1_566 ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C6_2 C1_2 C2_2 C7_2 -176.1(9) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C7_2 C2_2 C3_2 C4_2 176.3(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C8_2 -177.6(15) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C8_2 C5_2 C6_2 C1_2 177.7(14) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C4_3 C2_3 C3_3 C4_3 -9(3) 2_666 . . . ?
C1_3 C2_3 C3_3 C4_3 -171.6(16) . . . . ?
C2_3 C3_3 C4_3 C2_3 13(4) . . . 2_666 ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.086



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dfgz3195_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2093141'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H34 Ca3 N4 O16'
_chemical_formula_moiety         ?
_chemical_formula_weight         1235.19
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8952(15)
_cell_length_b                   11.7893(18)
_cell_length_c                   16.671(3)
_cell_angle_alpha                103.829(5)
_cell_angle_beta                 100.898(5)
_cell_angle_gamma                101.724(5)
_cell_volume                     1790.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1830
_cell_measurement_theta_min      2.7145
_cell_measurement_theta_max      25.393
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.298604
_exptl_absorpt_correction_T_max  0.428791
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.971
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Rotating anode'
_diffrn_source_type              TXS
_diffrn_source_voltage           50.0
_diffrn_source_current           40.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            5959
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             5959
_reflns_number_gt                4255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS V6.2.1/2016-03-01'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5959
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2420
_refine_ls_wR_factor_gt          0.2276
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ca Ca 0.2262 0.3064 '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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3959(14) 0.2345(11) 0.0732(7) 0.067(3) Uani 1 1 d . . . . .
C2 C 0.4200(14) 0.3482(8) 0.1448(6) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.5526(13) 0.4034(9) 0.2051(6) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.631487 0.373583 0.199547 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5637(12) 0.5036(8) 0.2733(6) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.649805 0.538897 0.314174 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4479(10) 0.5509(7) 0.2805(5) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.3211(11) 0.4973(8) 0.2193(6) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.244321 0.530295 0.224750 0.062 Uiso 1 1 calc R U . . .
C7 C 0.3014(11) 0.4006(8) 0.1525(6) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.214153 0.368368 0.112269 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4627(9) 0.6524(7) 0.3569(5) 0.0371(19) Uani 1 1 d . . . . .
C9 C 0.3842(9) 0.7415(7) 0.3598(5) 0.0362(19) Uani 1 1 d . . . . .
C10 C 0.3287(8) 0.7767(7) 0.2815(5) 0.0328(18) Uani 1 1 d . . . . .
C11 C 0.2041(9) 0.8139(7) 0.2730(5) 0.0379(19) Uani 1 1 d . . . . .
H11 H 0.152215 0.812189 0.313928 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1561(8) 0.8537(7) 0.2035(5) 0.0347(19) Uani 1 1 d . . . . .
H12 H 0.070351 0.875415 0.196947 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2366(7) 0.8612(7) 0.1433(5) 0.0280(16) Uani 1 1 d . . . . .
C14 C 0.3599(8) 0.8220(7) 0.1529(5) 0.0319(18) Uani 1 1 d . . . . .
H14 H 0.413066 0.824083 0.112639 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4055(9) 0.7800(7) 0.2206(5) 0.0352(18) Uani 1 1 d . . . . .
H15 H 0.488306 0.753691 0.225388 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1971(7) 0.9157(7) 0.0764(5) 0.0308(17) Uani 1 1 d . . . . .
C17 C 0.5478(9) 0.7273(7) 0.5034(5) 0.0354(18) Uani 1 1 d . . . . .
C18 C 0.6621(9) 0.7322(8) 0.5769(5) 0.0389(19) Uani 1 1 d . . . . .
C19 C 0.7059(10) 0.6287(8) 0.5785(5) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.662165 0.557757 0.534509 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8177(11) 0.6289(9) 0.6470(6) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.847460 0.559180 0.647822 0.066 Uiso 1 1 calc R U . . .
C21 C 0.8801(9) 0.7351(9) 0.7117(6) 0.048(2) Uani 1 1 d . . . . .
C22 C 0.8331(12) 0.8380(10) 0.7097(7) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.875904 0.908956 0.753830 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7232(11) 0.8377(9) 0.6431(6) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.691893 0.906991 0.643266 0.068 Uiso 1 1 calc R U . . .
C24 C 0.9859(12) 0.7382(10) 0.7867(7) 0.062(3) Uani 1 1 d . . . . .
C25 C 0.4416(9) 0.7928(7) 0.5058(5) 0.0340(18) Uani 1 1 d . . . . .
C26 C 0.4045(8) 0.8503(7) 0.5839(5) 0.0335(18) Uani 1 1 d . . . . .
C27 C 0.4117(10) 0.7992(8) 0.6532(5) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.440739 0.728271 0.649411 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3754(10) 0.8547(8) 0.7267(5) 0.044(2) Uani 1 1 d . . . . .
H28 H 0.387949 0.825065 0.773796 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3208(8) 0.9539(7) 0.7295(5) 0.0337(18) Uani 1 1 d . . . . .
C30 C 0.3034(9) 0.9975(8) 0.6607(5) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.261796 1.061668 0.662061 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3466(9) 0.9480(8) 0.5884(5) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.336420 0.980932 0.542853 0.049 Uiso 1 1 calc R U . . .
C32 C 0.2757(8) 1.0074(7) 0.8080(5) 0.0361(19) Uani 1 1 d . . . . .
Ca1 Ca 0.500000 0.000000 0.000000 0.0274(5) Uani 1 2 d S . P . .
Ca2 Ca 0.13749(18) 0.02069(17) -0.06299(11) 0.0394(5) Uani 1 1 d . . . . .
N1 N 0.5490(7) 0.6522(6) 0.4300(4) 0.0373(16) Uani 1 1 d . . . . .
N2 N 0.3718(7) 0.8035(6) 0.4334(4) 0.0364(16) Uani 1 1 d . . . . .
O1 O 0.5016(9) 0.1988(6) 0.0671(5) 0.078(2) Uani 1 1 d . . . . .
O2 O 0.2703(9) 0.1950(8) 0.0247(6) 0.089(3) Uani 1 1 d . . . . .
O3 O 0.2822(5) 0.9321(5) 0.0294(3) 0.0363(13) Uani 1 1 d . . . . .
O4 O 0.0810(5) 0.9441(5) 0.0613(4) 0.0428(14) Uani 1 1 d . . . . .
O5 O 1.0266(10) 0.6404(8) 0.7815(6) 0.096(3) Uani 1 1 d . . . . .
H5 H 1.096484 0.652638 0.820934 0.144 Uiso 1 1 calc R U . . .
O6 O 1.0289(7) 0.8274(7) 0.8473(5) 0.0618(19) Uani 1 1 d . . . . .
O7 O 0.3387(6) 0.9958(5) 0.8764(3) 0.0386(14) Uani 1 1 d . . . . .
O8 O 0.1740(6) 1.0554(6) 0.8019(4) 0.0493(16) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.216(12) . ?
C1 O2 1.273(13) . ?
C1 C2 1.509(14) . ?
C1 Ca1 3.195(10) . ?
C1 Ca2 3.240(13) . ?
C2 C3 1.414(16) . ?
C2 C7 1.445(15) . ?
C3 C4 1.399(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(13) . ?
C5 C8 1.484(10) . ?
C6 C7 1.342(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.350(10) . ?
C8 C9 1.425(11) . ?
C9 N2 1.312(10) . ?
C9 C10 1.503(11) . ?
C10 C15 1.383(11) . ?
C10 C11 1.384(10) . ?
C11 C12 1.388(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(10) . ?
C13 C16 1.445(10) . ?
C14 C15 1.372(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O4 1.258(8) . ?
C16 O3 1.272(8) . ?
C16 Ca2 2.904(8) 1_565 ?
C17 N1 1.332(10) . ?
C17 C25 1.425(11) . ?
C17 C18 1.483(11) . ?
C18 C19 1.380(12) . ?
C18 C23 1.385(12) . ?
C19 C20 1.430(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(13) . ?
C21 C24 1.459(13) . ?
C22 C23 1.398(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O6 1.206(12) . ?
C24 O5 1.286(12) . ?
C25 N2 1.320(10) . ?
C25 C26 1.466(10) . ?
C26 C31 1.379(11) . ?
C26 C27 1.422(11) . ?
C27 C28 1.392(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(11) . ?
C29 C32 1.500(11) . ?
C30 C31 1.392(11) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O7 1.246(9) . ?
C32 O8 1.250(9) . ?
C32 Ca2 2.750(8) 1_566 ?
Ca1 O3 2.326(5) 2_665 ?
Ca1 O3 2.326(5) 1_545 ?
Ca1 O1 2.338(7) 2_655 ?
Ca1 O1 2.338(7) . ?
Ca1 O7 2.339(5) 2_666 ?
Ca1 O7 2.339(5) 1_544 ?
Ca1 Ca2 3.6171(17) 2_655 ?
Ca1 Ca2 3.6171(17) . ?
Ca2 O2 2.197(8) . ?
Ca2 O4 2.287(5) 2_565 ?
Ca2 O6 2.314(8) 1_444 ?
Ca2 O7 2.435(5) 1_544 ?
Ca2 O3 2.462(5) 1_545 ?
Ca2 O8 2.462(6) 1_544 ?
Ca2 O4 2.560(6) 1_545 ?
Ca2 Ca2 3.763(3) 2 ?
O5 H5 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 129.5(11) . . ?
O1 C1 C2 115.2(11) . . ?
O2 C1 C2 115.1(10) . . ?
O1 C1 Ca1 36.8(6) . . ?
O2 C1 Ca1 95.7(7) . . ?
C2 C1 Ca1 147.4(8) . . ?
O1 C1 Ca2 104.0(7) . . ?
O2 C1 Ca2 27.9(5) . . ?
C2 C1 Ca2 140.1(8) . . ?
Ca1 C1 Ca2 68.4(2) . . ?
C3 C2 C7 119.2(8) . . ?
C3 C2 C1 122.5(11) . . ?
C7 C2 C1 118.3(10) . . ?
C4 C3 C2 119.1(10) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 118.8(8) . . ?
C6 C5 C8 122.5(8) . . ?
C4 C5 C8 118.6(8) . . ?
C7 C6 C5 124.1(9) . . ?
C7 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C6 C7 C2 117.9(10) . . ?
C6 C7 H7 121.0 . . ?
C2 C7 H7 121.0 . . ?
N1 C8 C9 118.7(7) . . ?
N1 C8 C5 116.0(7) . . ?
C9 C8 C5 125.0(8) . . ?
N2 C9 C8 119.8(7) . . ?
N2 C9 C10 118.3(7) . . ?
C8 C9 C10 121.5(7) . . ?
C15 C10 C11 119.5(7) . . ?
C15 C10 C9 120.7(7) . . ?
C11 C10 C9 119.7(7) . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 118.1(7) . . ?
C14 C13 C16 120.9(6) . . ?
C12 C13 C16 120.9(6) . . ?
C15 C14 C13 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 120.2(7) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
O4 C16 O3 119.0(7) . . ?
O4 C16 C13 122.9(6) . . ?
O3 C16 C13 118.1(6) . . ?
O4 C16 Ca2 61.7(4) . 1_565 ?
O3 C16 Ca2 57.3(4) . 1_565 ?
C13 C16 Ca2 175.3(5) . 1_565 ?
N1 C17 C25 119.9(7) . . ?
N1 C17 C18 113.8(7) . . ?
C25 C17 C18 126.3(7) . . ?
C19 C18 C23 120.3(8) . . ?
C19 C18 C17 118.6(8) . . ?
C23 C18 C17 121.1(8) . . ?
C18 C19 C20 121.0(9) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.3(9) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C22 120.0(9) . . ?
C20 C21 C24 120.7(9) . . ?
C22 C21 C24 119.1(9) . . ?
C21 C22 C23 121.8(9) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 118.6(9) . . ?
C18 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
O6 C24 O5 124.7(11) . . ?
O6 C24 C21 120.6(10) . . ?
O5 C24 C21 114.7(10) . . ?
N2 C25 C17 118.5(7) . . ?
N2 C25 C26 117.2(7) . . ?
C17 C25 C26 124.3(7) . . ?
C31 C26 C27 117.9(7) . . ?
C31 C26 C25 120.6(7) . . ?
C27 C26 C25 121.1(7) . . ?
C28 C27 C26 120.3(8) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.7(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.0(7) . . ?
C30 C29 C32 121.7(7) . . ?
C28 C29 C32 118.2(7) . . ?
C29 C30 C31 121.4(8) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 120.3(8) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
O7 C32 O8 123.1(7) . . ?
O7 C32 C29 117.0(7) . . ?
O8 C32 C29 119.8(7) . . ?
O7 C32 Ca2 62.3(4) . 1_566 ?
O8 C32 Ca2 63.6(4) . 1_566 ?
C29 C32 Ca2 159.4(6) . 1_566 ?
O3 Ca1 O3 180.0(3) 2_665 1_545 ?
O3 Ca1 O1 89.4(3) 2_665 2_655 ?
O3 Ca1 O1 90.6(3) 1_545 2_655 ?
O3 Ca1 O1 90.6(3) 2_665 . ?
O3 Ca1 O1 89.4(3) 1_545 . ?
O1 Ca1 O1 180.0 2_655 . ?
O3 Ca1 O7 78.27(18) 2_665 2_666 ?
O3 Ca1 O7 101.73(18) 1_545 2_666 ?
O1 Ca1 O7 91.8(2) 2_655 2_666 ?
O1 Ca1 O7 88.2(2) . 2_666 ?
O3 Ca1 O7 101.73(18) 2_665 1_544 ?
O3 Ca1 O7 78.27(18) 1_545 1_544 ?
O1 Ca1 O7 88.2(2) 2_655 1_544 ?
O1 Ca1 O7 91.8(2) . 1_544 ?
O7 Ca1 O7 180.0(3) 2_666 1_544 ?
O3 Ca1 C1 73.2(3) 2_665 2_655 ?
O3 Ca1 C1 106.8(3) 1_545 2_655 ?
O1 Ca1 C1 18.2(3) 2_655 2_655 ?
O1 Ca1 C1 161.8(3) . 2_655 ?
O7 Ca1 C1 80.6(2) 2_666 2_655 ?
O7 Ca1 C1 99.4(2) 1_544 2_655 ?
O3 Ca1 C1 106.8(3) 2_665 . ?
O3 Ca1 C1 73.2(3) 1_545 . ?
O1 Ca1 C1 161.8(3) 2_655 . ?
O1 Ca1 C1 18.2(3) . . ?
O7 Ca1 C1 99.4(2) 2_666 . ?
O7 Ca1 C1 80.6(2) 1_544 . ?
C1 Ca1 C1 180.0 2_655 . ?
O3 Ca1 Ca2 42.36(12) 2_665 2_655 ?
O3 Ca1 Ca2 137.64(12) 1_545 2_655 ?
O1 Ca1 Ca2 74.0(2) 2_655 2_655 ?
O1 Ca1 Ca2 106.0(2) . 2_655 ?
O7 Ca1 Ca2 41.74(12) 2_666 2_655 ?
O7 Ca1 Ca2 138.26(12) 1_544 2_655 ?
C1 Ca1 Ca2 56.4(2) 2_655 2_655 ?
C1 Ca1 Ca2 123.6(2) . 2_655 ?
O3 Ca1 Ca2 137.64(12) 2_665 . ?
O3 Ca1 Ca2 42.36(12) 1_545 . ?
O1 Ca1 Ca2 106.0(2) 2_655 . ?
O1 Ca1 Ca2 74.0(2) . . ?
O7 Ca1 Ca2 138.26(12) 2_666 . ?
O7 Ca1 Ca2 41.74(12) 1_544 . ?
C1 Ca1 Ca2 123.6(2) 2_655 . ?
C1 Ca1 Ca2 56.4(2) . . ?
Ca2 Ca1 Ca2 180.0 2_655 . ?
O2 Ca2 O4 98.3(3) . 2_565 ?
O2 Ca2 O6 171.3(3) . 1_444 ?
O4 Ca2 O6 90.2(2) 2_565 1_444 ?
O2 Ca2 O7 89.1(3) . 1_544 ?
O4 Ca2 O7 155.7(2) 2_565 1_544 ?
O6 Ca2 O7 83.9(2) 1_444 1_544 ?
O2 Ca2 O3 84.7(3) . 1_545 ?
O4 Ca2 O3 129.66(19) 2_565 1_545 ?
O6 Ca2 O3 88.4(2) 1_444 1_545 ?
O7 Ca2 O3 73.91(18) 1_544 1_545 ?
O2 Ca2 O8 98.7(3) . 1_544 ?
O4 Ca2 O8 102.6(2) 2_565 1_544 ?
O6 Ca2 O8 81.2(3) 1_444 1_544 ?
O7 Ca2 O8 53.23(18) 1_544 1_544 ?
O3 Ca2 O8 126.81(18) 1_545 1_544 ?
O2 Ca2 O4 91.5(3) . 1_545 ?
O4 Ca2 O4 78.3(2) 2_565 1_545 ?
O6 Ca2 O4 88.3(2) 1_444 1_545 ?
O7 Ca2 O4 124.93(18) 1_544 1_545 ?
O3 Ca2 O4 51.39(16) 1_545 1_545 ?
O8 Ca2 O4 169.5(2) 1_544 1_545 ?
O2 Ca2 C32 98.9(3) . 1_544 ?
O4 Ca2 C32 128.7(2) 2_565 1_544 ?
O6 Ca2 C32 77.1(3) 1_444 1_544 ?
O7 Ca2 C32 26.9(2) 1_544 1_544 ?
O3 Ca2 C32 99.8(2) 1_545 1_544 ?
O8 Ca2 C32 27.0(2) 1_544 1_544 ?
O4 Ca2 C32 148.5(2) 1_545 1_544 ?
O2 Ca2 C16 87.6(3) . 1_545 ?
O4 Ca2 C16 103.9(2) 2_565 1_545 ?
O6 Ca2 C16 88.5(3) 1_444 1_545 ?
O7 Ca2 C16 99.53(19) 1_544 1_545 ?
O3 Ca2 C16 25.76(17) 1_545 1_545 ?
O8 Ca2 C16 151.58(19) 1_544 1_545 ?
O4 Ca2 C16 25.63(17) 1_545 1_545 ?
C32 Ca2 C16 124.7(2) 1_544 1_545 ?
O2 Ca2 C1 15.7(3) . . ?
O4 Ca2 C1 112.7(3) 2_565 . ?
O6 Ca2 C1 155.7(3) 1_444 . ?
O7 Ca2 C1 78.3(2) 1_544 . ?
O3 Ca2 C1 70.9(2) 1_545 . ?
O8 Ca2 C1 100.8(3) 1_544 . ?
O4 Ca2 C1 88.4(2) 1_545 . ?
C32 Ca2 C1 93.6(3) 1_544 . ?
C16 Ca2 C1 78.4(2) 1_545 . ?
O2 Ca2 Ca1 70.7(2) . . ?
O4 Ca2 Ca1 163.47(17) 2_565 . ?
O6 Ca2 Ca1 100.68(17) 1_444 . ?
O7 Ca2 Ca1 39.75(13) 1_544 . ?
O3 Ca2 Ca1 39.55(12) 1_545 . ?
O8 Ca2 Ca1 91.47(14) 1_544 . ?
O4 Ca2 Ca1 89.53(12) 1_545 . ?
C32 Ca2 Ca1 66.50(18) 1_544 . ?
C16 Ca2 Ca1 64.38(13) 1_545 . ?
C1 Ca2 Ca1 55.22(19) . . ?
O2 Ca2 Ca2 96.0(2) . 2 ?
O4 Ca2 Ca2 41.76(14) 2_565 2 ?
O6 Ca2 Ca2 88.98(19) 1_444 2 ?
O7 Ca2 Ca2 160.58(16) 1_544 2 ?
O3 Ca2 Ca2 87.90(13) 1_545 2 ?
O8 Ca2 Ca2 143.23(15) 1_544 2 ?
O4 Ca2 Ca2 36.51(11) 1_545 2 ?
C32 Ca2 Ca2 163.8(2) 1_544 2 ?
C16 Ca2 Ca2 62.14(13) 1_545 2 ?
C1 Ca2 Ca2 102.4(2) . 2 ?
Ca1 Ca2 Ca2 125.24(7) . 2 ?
C17 N1 C8 119.0(7) . . ?
C9 N2 C25 121.0(7) . . ?
C1 O1 Ca1 125.0(8) . . ?
C1 O2 Ca2 136.4(8) . . ?
C16 O3 Ca1 156.0(5) . 1_565 ?
C16 O3 Ca2 97.0(4) . 1_565 ?
Ca1 O3 Ca2 98.09(18) 1_565 1_565 ?
C16 O4 Ca2 165.6(5) . 2_565 ?
C16 O4 Ca2 92.7(4) . 1_565 ?
Ca2 O4 Ca2 101.7(2) 2_565 1_565 ?
C24 O5 H5 109.5 . . ?
C24 O6 Ca2 164.2(8) . 1_666 ?
C32 O7 Ca1 167.6(5) . 1_566 ?
C32 O7 Ca2 90.8(4) . 1_566 ?
Ca1 O7 Ca2 98.51(19) 1_566 1_566 ?
C32 O8 Ca2 89.4(5) . 1_566 ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -5.4(15) . . . . ?
O2 C1 C2 C3 179.2(10) . . . . ?
Ca1 C1 C2 C3 19.6(19) . . . . ?
Ca2 C1 C2 C3 163.4(8) . . . . ?
O1 C1 C2 C7 175.8(9) . . . . ?
O2 C1 C2 C7 0.4(14) . . . . ?
Ca1 C1 C2 C7 -159.2(10) . . . . ?
Ca2 C1 C2 C7 -15.4(14) . . . . ?
C7 C2 C3 C4 3.4(14) . . . . ?
C1 C2 C3 C4 -175.4(9) . . . . ?
C2 C3 C4 C5 -2.0(14) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C3 C4 C5 C8 176.2(8) . . . . ?
C4 C5 C6 C7 0.4(14) . . . . ?
C8 C5 C6 C7 -175.6(8) . . . . ?
C5 C6 C7 C2 1.0(14) . . . . ?
C3 C2 C7 C6 -2.9(13) . . . . ?
C1 C2 C7 C6 175.9(9) . . . . ?
C6 C5 C8 N1 143.1(8) . . . . ?
C4 C5 C8 N1 -32.9(11) . . . . ?
C6 C5 C8 C9 -31.1(13) . . . . ?
C4 C5 C8 C9 152.9(8) . . . . ?
N1 C8 C9 N2 -14.8(12) . . . . ?
C5 C8 C9 N2 159.3(8) . . . . ?
N1 C8 C9 C10 158.1(8) . . . . ?
C5 C8 C9 C10 -27.8(12) . . . . ?
N2 C9 C10 C15 138.0(8) . . . . ?
C8 C9 C10 C15 -35.1(12) . . . . ?
N2 C9 C10 C11 -37.8(12) . . . . ?
C8 C9 C10 C11 149.1(8) . . . . ?
C15 C10 C11 C12 0.3(12) . . . . ?
C9 C10 C11 C12 176.1(8) . . . . ?
C10 C11 C12 C13 -2.6(13) . . . . ?
C11 C12 C13 C14 3.3(12) . . . . ?
C11 C12 C13 C16 -172.6(8) . . . . ?
C12 C13 C14 C15 -1.9(12) . . . . ?
C16 C13 C14 C15 174.1(8) . . . . ?
C13 C14 C15 C10 -0.4(12) . . . . ?
C11 C10 C15 C14 1.2(12) . . . . ?
C9 C10 C15 C14 -174.5(7) . . . . ?
C14 C13 C16 O4 174.4(8) . . . . ?
C12 C13 C16 O4 -9.7(12) . . . . ?
C14 C13 C16 O3 -3.5(11) . . . . ?
C12 C13 C16 O3 172.4(7) . . . . ?
N1 C17 C18 C19 -33.0(11) . . . . ?
C25 C17 C18 C19 146.3(8) . . . . ?
N1 C17 C18 C23 147.6(9) . . . . ?
C25 C17 C18 C23 -33.1(13) . . . . ?
C23 C18 C19 C20 -1.8(14) . . . . ?
C17 C18 C19 C20 178.7(8) . . . . ?
C18 C19 C20 C21 0.4(14) . . . . ?
C19 C20 C21 C22 0.6(15) . . . . ?
C19 C20 C21 C24 174.7(9) . . . . ?
C20 C21 C22 C23 -0.2(16) . . . . ?
C24 C21 C22 C23 -174.4(10) . . . . ?
C19 C18 C23 C22 2.2(15) . . . . ?
C17 C18 C23 C22 -178.4(9) . . . . ?
C21 C22 C23 C18 -1.2(16) . . . . ?
C20 C21 C24 O6 -171.8(10) . . . . ?
C22 C21 C24 O6 2.3(16) . . . . ?
C20 C21 C24 O5 8.2(16) . . . . ?
C22 C21 C24 O5 -177.7(11) . . . . ?
N1 C17 C25 N2 -18.1(12) . . . . ?
C18 C17 C25 N2 162.6(8) . . . . ?
N1 C17 C25 C26 162.2(8) . . . . ?
C18 C17 C25 C26 -17.1(13) . . . . ?
N2 C25 C26 C31 -25.4(12) . . . . ?
C17 C25 C26 C31 154.3(8) . . . . ?
N2 C25 C26 C27 147.4(8) . . . . ?
C17 C25 C26 C27 -33.0(13) . . . . ?
C31 C26 C27 C28 -6.8(13) . . . . ?
C25 C26 C27 C28 -179.7(8) . . . . ?
C26 C27 C28 C29 5.5(14) . . . . ?
C27 C28 C29 C30 -0.4(14) . . . . ?
C27 C28 C29 C32 176.8(8) . . . . ?
C28 C29 C30 C31 -3.4(14) . . . . ?
C32 C29 C30 C31 179.5(8) . . . . ?
C27 C26 C31 C30 3.0(13) . . . . ?
C25 C26 C31 C30 176.0(8) . . . . ?
C29 C30 C31 C26 2.0(14) . . . . ?
C30 C29 C32 O7 -154.3(8) . . . . ?
C28 C29 C32 O7 28.5(12) . . . . ?
C30 C29 C32 O8 29.3(13) . . . . ?
C28 C29 C32 O8 -147.9(8) . . . . ?
C30 C29 C32 Ca2 123.0(15) . . . 1_566 ?
C28 C29 C32 Ca2 -54.2(19) . . . 1_566 ?
C25 C17 N1 C8 9.5(11) . . . . ?
C18 C17 N1 C8 -171.1(7) . . . . ?
C9 C8 N1 C17 6.4(11) . . . . ?
C5 C8 N1 C17 -168.3(8) . . . . ?
C8 C9 N2 C25 6.3(12) . . . . ?
C10 C9 N2 C25 -166.9(7) . . . . ?
C17 C25 N2 C9 9.7(12) . . . . ?
C26 C25 N2 C9 -170.6(8) . . . . ?
O2 C1 O1 Ca1 -27.7(17) . . . . ?
C2 C1 O1 Ca1 157.7(6) . . . . ?
Ca2 C1 O1 Ca1 -14.8(9) . . . . ?
O1 C1 O2 Ca2 27(2) . . . . ?
C2 C1 O2 Ca2 -158.0(8) . . . . ?
Ca1 C1 O2 Ca2 11.1(11) . . . . ?
O4 C16 O3 Ca1 129.8(10) . . . 1_565 ?
C13 C16 O3 Ca1 -52.2(15) . . . 1_565 ?
Ca2 C16 O3 Ca1 128.6(12) 1_565 . . 1_565 ?
O4 C16 O3 Ca2 1.2(8) . . . 1_565 ?
C13 C16 O3 Ca2 179.2(6) . . . 1_565 ?
O3 C16 O4 Ca2 -179.1(18) . . . 2_565 ?
C13 C16 O4 Ca2 3(3) . . . 2_565 ?
Ca2 C16 O4 Ca2 -178(2) 1_565 . . 2_565 ?
O3 C16 O4 Ca2 -1.1(7) . . . 1_565 ?
C13 C16 O4 Ca2 -179.0(7) . . . 1_565 ?
O5 C24 O6 Ca2 113(3) . . . 1_666 ?
C21 C24 O6 Ca2 -67(3) . . . 1_666 ?
O8 C32 O7 Ca1 -119(2) . . . 1_566 ?
C29 C32 O7 Ca1 65(3) . . . 1_566 ?
Ca2 C32 O7 Ca1 -139(3) 1_566 . . 1_566 ?
O8 C32 O7 Ca2 19.5(8) . . . 1_566 ?
C29 C32 O7 Ca2 -156.7(6) . . . 1_566 ?
O7 C32 O8 Ca2 -19.3(8) . . . 1_566 ?
C29 C32 O8 Ca2 156.9(7) . . . 1_566 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8390_3_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2093143'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H58 Ca3 N4 O18'
_chemical_formula_weight         1483.54

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'
Ca Ca 0.2262 0.3064 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.912(2)
_cell_length_b                   12.109(3)
_cell_length_c                   16.558(4)
_cell_angle_alpha                103.792(7)
_cell_angle_beta                 99.934(7)
_cell_angle_gamma                100.425(8)
_cell_volume                     1849.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3892
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.24

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7354
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7354
_reflns_number_gt                5114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1512P)²+1.3746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7354
_refine_ls_number_parameters     613
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2552
_refine_ls_wR_factor_gt          0.2196
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 1.36095(14) 0.97666(13) 1.06385(8) 0.0265(4) Uani 1 1 d . . . . .
Ca2 Ca 1.000000 0.000000 0.000000 0.0246(5) Uani 1 2 d S . P . .
O1 O 0.2635(7) 0.3150(6) 0.0902(4) 0.0546(17) Uani 1 1 d G . . . .
H1A H 0.174868 0.278756 0.067170 0.082 Uiso 1 1 d G U . . .
H1B H 0.263748 0.385748 0.091316 0.082 Uiso 1 1 d DG U . . .
C1_1 C 1.2130(8) -0.0182(7) 0.1901(4) 0.0290(15) Uani 1 1 d . U . . .
N1_1 N 1.1213(7) 0.1901(5) 0.5683(3) 0.0303(13) Uani 1 1 d . U . . .
C2_1 C 1.1653(8) 0.0340(7) 0.2680(4) 0.0330(16) Uani 1 1 d . U . . .
N2_1 N 0.9564(7) 0.3491(5) 0.5723(3) 0.0304(13) Uani 1 1 d . U . . .
C3_1 C 1.1094(9) 0.1307(7) 0.2713(5) 0.0378(17) Uani 1 1 d . U . . .
H3_1 H 1.096990 0.160493 0.223054 0.045 Uiso 1 1 calc R U . . .
C4_1 C 1.0714(9) 0.1847(8) 0.3445(5) 0.0409(18) Uani 1 1 d . U . . .
H4_1 H 1.035789 0.252881 0.346945 0.049 Uiso 1 1 calc R U . . .
C5_1 C 1.0850(8) 0.1393(7) 0.4158(4) 0.0341(16) Uani 1 1 d . U . . .
C6_1 C 1.1391(8) 0.0427(7) 0.4117(4) 0.0328(16) Uani 1 1 d . U . . .
H6_1 H 1.148809 0.011282 0.459242 0.039 Uiso 1 1 calc R U . . .
C7_1 C 1.1801(8) -0.0099(7) 0.3391(4) 0.0347(16) Uani 1 1 d . U . . .
H7_1 H 1.218663 -0.076565 0.337438 0.042 Uiso 1 1 calc R U . . .
C8_1 C 1.0490(8) 0.2005(7) 0.4955(4) 0.0318(15) Uani 1 1 d . U . . .
C9_1 C 0.9507(8) 0.2714(7) 0.4998(4) 0.0309(15) Uani 1 1 d . U . . .
C10_1 C 0.8338(8) 0.2644(7) 0.4277(4) 0.0336(16) Uani 1 1 d . U . . .
C11_1 C 0.7617(9) 0.1578(8) 0.3698(5) 0.045(2) Uani 1 1 d . U . . .
H11_1 H 0.785836 0.087387 0.376204 0.054 Uiso 1 1 calc R U . . .
C12_1 C 0.6548(10) 0.1547(8) 0.3029(5) 0.048(2) Uani 1 1 d . U . . .
H12_1 H 0.606735 0.081876 0.263000 0.057 Uiso 1 1 calc R U . . .
C13_1 C 0.6167(9) 0.2555(7) 0.2932(5) 0.0375(17) Uani 1 1 d . U . . .
C14_1 C 0.6845(9) 0.3614(7) 0.3534(5) 0.0373(17) Uani 1 1 d . U . . .
H14_1 H 0.657160 0.431329 0.348776 0.045 Uiso 1 1 calc R U . . .
C15_1 C 0.7917(9) 0.3642(7) 0.4197(4) 0.0347(16) Uani 1 1 d . U . . .
H15_1 H 0.837460 0.436638 0.460708 0.042 Uiso 1 1 calc R U . . .
C16_1 C 0.5067(8) 0.2472(7) 0.2183(5) 0.0369(17) Uani 1 1 d . U . . .
C17_1 C 1.0443(8) 0.3499(6) 0.6443(4) 0.0306(15) Uani 1 1 d . U . . .
C18_1 C 1.1120(8) 0.2582(6) 0.6436(4) 0.0293(15) Uani 1 1 d . U . . .
C19_1 C 1.1699(8) 0.2236(6) 0.7199(4) 0.0296(15) Uani 1 1 d . U . . .
C20_1 C 1.0972(7) 0.2269(6) 0.7853(4) 0.0292(15) Uani 1 1 d . U . . .
H20_1 H 1.015970 0.258341 0.783073 0.035 Uiso 1 1 calc R U . . .
C21_1 C 1.1421(7) 0.1849(6) 0.8528(4) 0.0287(14) Uani 1 1 d . U . . .
H21_1 H 1.090969 0.186229 0.896438 0.034 Uiso 1 1 calc R U . . .
C22_1 C 1.2622(7) 0.1405(6) 0.8576(4) 0.0277(14) Uani 1 1 d . U . . .
C23_1 C 1.3376(8) 0.1405(6) 0.7939(4) 0.0296(15) Uani 1 1 d . U . . .
H23_1 H 1.422274 0.113828 0.798262 0.035 Uiso 1 1 calc R U . . .
C24_1 C 1.2901(8) 0.1791(7) 0.7247(4) 0.0322(16) Uani 1 1 d . U . . .
H24_1 H 1.339533 0.175194 0.680219 0.039 Uiso 1 1 calc R U . . .
C25_1 C 1.3047(7) 0.0866(6) 0.9283(4) 0.0259(14) Uani 1 1 d . U . . .
C26_1 C 1.0615(8) 0.4537(6) 0.7182(4) 0.0299(15) Uani 1 1 d . U . . .
C27_1 C 1.1882(8) 0.4996(6) 0.7788(5) 0.0326(16) Uani 1 1 d . U . . .
H27_1 H 1.263646 0.461303 0.776006 0.039 Uiso 1 1 calc R U . . .
C28_1 C 1.2041(8) 0.6012(7) 0.8432(5) 0.0380(17) Uani 1 1 d . U . . .
H28_1 H 1.291227 0.633044 0.883801 0.046 Uiso 1 1 calc R U . . .
C29_1 C 1.0936(8) 0.6573(7) 0.8489(5) 0.0336(16) Uani 1 1 d . U . . .
C30_1 C 0.9668(9) 0.6105(7) 0.7883(5) 0.0362(17) Uani 1 1 d . U . . .
H30_1 H 0.890081 0.647082 0.791612 0.043 Uiso 1 1 calc R U . . .
C31_1 C 0.9532(8) 0.5100(7) 0.7228(4) 0.0353(17) Uani 1 1 d . U . . .
H31_1 H 0.867657 0.479697 0.680612 0.042 Uiso 1 1 calc R U . . .
C32_1 C 1.1131(8) 0.7683(6) 0.9194(4) 0.0323(15) Uani 1 1 d . U . . .
O1_1 O 1.3137(6) -0.0669(5) 0.1951(3) 0.0376(13) Uani 1 1 d . U . . .
O2_1 O 1.1541(5) -0.0035(5) 0.1200(3) 0.0325(12) Uani 1 1 d . U . . .
O3_1 O 0.4596(6) 0.1598(5) 0.1596(3) 0.0434(14) Uani 1 1 d . U . . .
O4_1 O 0.4632(7) 0.3442(5) 0.2205(4) 0.0522(16) Uani 1 1 d . U . . .
H4A_1 H 0.389489 0.330017 0.182324 0.078 Uiso 1 1 calc DR U . . .
O5_1 O 1.4221(5) 0.0616(5) 0.9409(3) 0.0318(11) Uani 1 1 d . U . . .
O6_1 O 1.2183(5) 0.0689(5) 0.9744(3) 0.0309(11) Uani 1 1 d . U . . .
O7_1 O 1.2352(6) 0.8120(5) 0.9640(4) 0.0452(14) Uani 1 1 d . U . . .
O8_1 O 1.0072(6) 0.8091(5) 0.9287(3) 0.0380(12) Uani 1 1 d . U . . .
C1_3 C 0.5220(19) 0.1585(11) 0.5448(10) 0.086(4) Uani 0.5 1 d DG U P A -1
C2_3 C 0.5743(18) 0.2032(13) 0.6324(10) 0.081(4) Uani 0.5 1 d DG U P A -1
H2_3 H 0.602811 0.153669 0.665390 0.097 Uiso 0.5 1 calc R U P A -1
C3_3 C 0.5850(17) 0.3204(14) 0.6718(7) 0.083(5) Uani 0.5 1 d DG U P A -1
H3_3 H 0.620736 0.351022 0.731654 0.099 Uiso 0.5 1 calc R U P A -1
C4_3 C 0.5433(18) 0.3929(11) 0.6235(10) 0.087(5) Uani 0.5 1 d DG U P A -1
H4_3 H 0.550616 0.473066 0.650380 0.104 Uiso 0.5 1 calc R U P A -1
C5_3 C 0.4910(18) 0.3482(14) 0.5358(10) 0.095(5) Uani 0.5 1 d DG U P A -1
C6_3 C 0.4804(18) 0.2310(15) 0.4965(7) 0.087(5) Uani 0.5 1 d DG U P A -1
H6_3 H 0.444643 0.200406 0.436577 0.105 Uiso 0.5 1 calc R U P A -1
C7_3 C 0.511(4) 0.0299(14) 0.506(2) 0.092(7) Uani 0.5 1 d D U P A -1
H7A_3 H 0.473187 0.009394 0.444208 0.138 Uiso 0.5 1 calc R U P A -1
H7B_3 H 0.604978 0.013507 0.516836 0.138 Uiso 0.5 1 calc R U P A -1
H7C_3 H 0.448678 -0.016600 0.531565 0.138 Uiso 0.5 1 calc R U P A -1
C8_3 C 0.442(4) 0.409(3) 0.4687(17) 0.125(8) Uani 0.5 1 d D U P A -1
H8A_3 H 0.411020 0.351689 0.412376 0.188 Uiso 0.5 1 calc R U P A -1
H8B_3 H 0.363408 0.442732 0.482734 0.188 Uiso 0.5 1 calc R U P A -1
H8C_3 H 0.519957 0.471014 0.468094 0.188 Uiso 0.5 1 calc R U P A -1
C1_4 C 0.330(4) 0.610(3) 0.145(2) 0.079(5) Uani 0.180(9) 1 d D U P B -2
C2_4 C 0.428(4) 0.575(4) 0.100(3) 0.078(5) Uani 0.180(9) 1 d D U P B -2
H2_4 H 0.524127 0.590456 0.127552 0.093 Uiso 0.180(9) 1 calc R U P B -2
C3_4 C 0.383(5) 0.516(4) 0.013(3) 0.072(5) Uani 0.180(9) 1 d D U P B -2
H3_4 H 0.446806 0.493355 -0.020047 0.086 Uiso 0.180(9) 1 calc R U P B -2
C4_4 C 0.239(5) 0.493(5) -0.022(3) 0.072(5) Uani 0.180(9) 1 d D U P B -2
H4_4 H 0.204702 0.449325 -0.080128 0.087 Uiso 0.180(9) 1 calc R U P B -2
C5_4 C 0.141(4) 0.531(5) 0.024(3) 0.073(5) Uani 0.180(9) 1 d D U P B -2
C6_4 C 0.191(4) 0.603(5) 0.106(3) 0.078(5) Uani 0.180(9) 1 d D U P B -2
H6_4 H 0.132852 0.645540 0.135174 0.093 Uiso 0.180(9) 1 calc R U P B -2
C7_4 C 0.375(5) 0.646(4) 0.237(2) 0.054(8) Uani 0.180(9) 1 d D U P B -2
H7A_4 H 0.297235 0.668978 0.261825 0.081 Uiso 0.180(9) 1 calc R U P B -2
H7B_4 H 0.400557 0.581393 0.257089 0.081 Uiso 0.180(9) 1 calc R U P B -2
H7C_4 H 0.456006 0.713042 0.254966 0.081 Uiso 0.180(9) 1 calc R U P B -2
C8_4 C -0.018(5) 0.513(7) -0.007(5) 0.078(8) Uani 0.180(9) 1 d D U P B -2
H8A_4 H -0.048529 0.461879 -0.065741 0.117 Uiso 0.180(9) 1 calc R U P B -2
H8B_4 H -0.067085 0.478138 0.030199 0.117 Uiso 0.180(9) 1 calc R U P B -2
H8C_4 H -0.040281 0.589336 -0.006241 0.117 Uiso 0.180(9) 1 calc R U P B -2
C1_2 C 0.096(3) 0.506(2) 0.0098(17) 0.072(5) Uani 0.320(9) 1 d D U P B -1
C2_2 C 0.091(3) 0.588(2) 0.0830(17) 0.077(5) Uani 0.320(9) 1 d D U P B -1
H2_2 H 0.003215 0.598946 0.094688 0.093 Uiso 0.320(9) 1 calc R U P B -1
C3_2 C 0.216(3) 0.653(3) 0.1388(19) 0.080(5) Uani 0.320(9) 1 d D U P B -1
H3_2 H 0.214653 0.709328 0.189375 0.096 Uiso 0.320(9) 1 calc R U P B -1
C4_2 C 0.344(3) 0.637(3) 0.1212(19) 0.077(5) Uani 0.320(9) 1 d D U P B -1
H4_2 H 0.429539 0.683147 0.159302 0.093 Uiso 0.320(9) 1 calc R U P B -1
C5_2 C 0.348(3) 0.552(3) 0.0462(18) 0.075(5) Uani 0.320(9) 1 d D U P B -1
C6_2 C 0.222(3) 0.488(3) -0.0096(19) 0.069(5) Uani 0.320(9) 1 d D U P B -1
H6_2 H 0.222882 0.431662 -0.060531 0.082 Uiso 0.320(9) 1 calc R U P B -1
C7_2 C -0.040(3) 0.438(3) -0.0482(19) 0.069(7) Uani 0.320(9) 1 d D U P B -1
H7A_2 H -0.117808 0.462093 -0.024406 0.103 Uiso 0.320(9) 1 calc R U P B -1
H7B_2 H -0.045570 0.452201 -0.104334 0.103 Uiso 0.320(9) 1 calc R U P B -1
H7C_2 H -0.048177 0.354274 -0.054216 0.103 Uiso 0.320(9) 1 calc R U P B -1
C8_2 C 0.481(4) 0.525(3) 0.019(2) 0.076(7) Uani 0.320(9) 1 d D U P B -1
H8A_2 H 0.563866 0.574788 0.061751 0.114 Uiso 0.320(9) 1 calc R U P B -1
H8B_2 H 0.479981 0.442926 0.013538 0.114 Uiso 0.320(9) 1 calc R U P B -1
H8C_2 H 0.483177 0.541159 -0.036316 0.114 Uiso 0.320(9) 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O7_1 2.254(6) . ?
Ca1 O5_1 2.290(5) 2_867 ?
Ca1 O3_1 2.321(6) 1_666 ?
Ca1 O2_1 2.421(5) 1_566 ?
Ca1 O1_1 2.455(5) 1_566 ?
Ca1 O6_1 2.466(5) 1_565 ?
Ca1 O5_1 2.602(5) 1_565 ?
Ca1 C1_1 2.748(7) 1_566 ?
Ca1 C25_1 2.895(7) 1_565 ?
Ca1 Ca2 3.6334(16) 1_566 ?
Ca1 Ca1 3.795(3) 2_877 ?
Ca2 O2_1 2.302(5) . ?
Ca2 O2_1 2.302(5) 2_755 ?
Ca2 O6_1 2.321(5) 2_756 ?
Ca2 O6_1 2.321(5) 1_554 ?
Ca2 O8_1 2.352(5) 2_766 ?
Ca2 O8_1 2.352(5) 1_544 ?
O1 H1A 0.8806 . ?
O1 H1B 0.8519 . ?
C1_1 O1_1 1.248(9) . ?
C1_1 O2_1 1.273(8) . ?
C1_1 C2_1 1.489(10) . ?
N1_1 C8_1 1.338(9) . ?
N1_1 C18_1 1.349(9) . ?
C2_1 C3_1 1.378(11) . ?
C2_1 C7_1 1.399(10) . ?
N2_1 C9_1 1.323(9) . ?
N2_1 C17_1 1.347(9) . ?
C3_1 C4_1 1.381(10) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.412(10) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.366(11) . ?
C5_1 C8_1 1.486(9) . ?
C6_1 C7_1 1.384(10) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.410(11) . ?
C9_1 C10_1 1.488(10) . ?
C10_1 C15_1 1.376(11) . ?
C10_1 C11_1 1.391(11) . ?
C11_1 C12_1 1.383(11) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.377(12) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.392(11) . ?
C13_1 C16_1 1.473(10) . ?
C14_1 C15_1 1.379(10) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
C16_1 O3_1 1.208(9) . ?
C16_1 O4_1 1.317(10) . ?
C17_1 C18_1 1.396(10) . ?
C17_1 C26_1 1.492(10) . ?
C18_1 C19_1 1.479(9) . ?
C19_1 C24_1 1.392(10) . ?
C19_1 C20_1 1.398(10) . ?
C20_1 C21_1 1.374(10) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.390(10) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.392(10) . ?
C22_1 C25_1 1.506(9) . ?
C23_1 C24_1 1.379(10) . ?
C23_1 H23_1 0.9500 . ?
C24_1 H24_1 0.9500 . ?
C25_1 O5_1 1.250(8) . ?
C25_1 O6_1 1.265(8) . ?
C26_1 C31_1 1.375(11) . ?
C26_1 C27_1 1.392(10) . ?
C27_1 C28_1 1.387(10) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.394(11) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.395(10) . ?
C29_1 C32_1 1.512(10) . ?
C30_1 C31_1 1.391(10) . ?
C30_1 H30_1 0.9500 . ?
C31_1 H31_1 0.9500 . ?
C32_1 O7_1 1.251(9) . ?
C32_1 O8_1 1.256(9) . ?
O4_1 H4A_1 0.8400 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 C7_3 1.513(12) . ?
C2_3 C3_3 1.3900 . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C5_3 C8_3 1.531(13) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 C2_4 1.39(2) . ?
C1_4 C6_4 1.40(2) . ?
C1_4 C7_4 1.45(3) . ?
C2_4 C3_4 1.39(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.40(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.40(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.38(2) . ?
C5_4 C8_4 1.53(3) . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C1_2 C6_2 1.39(2) . ?
C1_2 C2_2 1.39(2) . ?
C1_2 C7_2 1.48(2) . ?
C2_2 C3_2 1.39(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.38(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.42(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.38(2) . ?
C5_2 C8_2 1.53(2) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7_1 Ca1 O5_1 96.4(2) . 2_867 ?
O7_1 Ca1 O3_1 170.5(2) . 1_666 ?
O5_1 Ca1 O3_1 92.0(2) 2_867 1_666 ?
O7_1 Ca1 O2_1 90.0(2) . 1_566 ?
O5_1 Ca1 O2_1 157.58(18) 2_867 1_566 ?
O3_1 Ca1 O2_1 83.8(2) 1_666 1_566 ?
O7_1 Ca1 O1_1 101.3(2) . 1_566 ?
O5_1 Ca1 O1_1 103.89(18) 2_867 1_566 ?
O3_1 Ca1 O1_1 80.8(2) 1_666 1_566 ?
O2_1 Ca1 O1_1 53.71(17) 1_566 1_566 ?
O7_1 Ca1 O6_1 82.4(2) . 1_565 ?
O5_1 Ca1 O6_1 129.71(17) 2_867 1_565 ?
O3_1 Ca1 O6_1 88.87(19) 1_666 1_565 ?
O2_1 Ca1 O6_1 72.38(16) 1_566 1_565 ?
O1_1 Ca1 O6_1 125.78(18) 1_566 1_565 ?
O7_1 Ca1 O5_1 88.2(2) . 1_565 ?
O5_1 Ca1 O5_1 78.42(18) 2_867 1_565 ?
O3_1 Ca1 O5_1 89.18(19) 1_666 1_565 ?
O2_1 Ca1 O5_1 123.38(17) 1_566 1_565 ?
O1_1 Ca1 O5_1 169.77(19) 1_566 1_565 ?
O6_1 Ca1 O5_1 51.31(15) 1_565 1_565 ?
O7_1 Ca1 C1_1 101.3(2) . 1_566 ?
O5_1 Ca1 C1_1 130.1(2) 2_867 1_566 ?
O3_1 Ca1 C1_1 76.3(2) 1_666 1_566 ?
O2_1 Ca1 C1_1 27.60(19) 1_566 1_566 ?
O1_1 Ca1 C1_1 27.01(19) 1_566 1_566 ?
O6_1 Ca1 C1_1 98.8(2) 1_565 1_566 ?
O5_1 Ca1 C1_1 147.5(2) 1_565 1_566 ?
O7_1 Ca1 C25_1 84.1(2) . 1_565 ?
O5_1 Ca1 C25_1 103.97(19) 2_867 1_565 ?
O3_1 Ca1 C25_1 89.6(2) 1_666 1_565 ?
O2_1 Ca1 C25_1 98.03(19) 1_566 1_565 ?
O1_1 Ca1 C25_1 150.8(2) 1_566 1_565 ?
O6_1 Ca1 C25_1 25.74(17) 1_565 1_565 ?
O5_1 Ca1 C25_1 25.58(17) 1_565 1_565 ?
C1_1 Ca1 C25_1 123.8(2) 1_566 1_565 ?
O7_1 Ca1 Ca2 70.19(16) . 1_566 ?
O5_1 Ca1 Ca2 162.10(13) 2_867 1_566 ?
O3_1 Ca1 Ca2 100.61(16) 1_666 1_566 ?
O2_1 Ca1 Ca2 38.53(11) 1_566 1_566 ?
O1_1 Ca1 Ca2 90.71(13) 1_566 1_566 ?
O6_1 Ca1 Ca2 39.16(11) 1_565 1_566 ?
O5_1 Ca1 Ca2 89.04(11) 1_565 1_566 ?
C1_1 Ca1 Ca2 65.96(15) 1_566 1_566 ?
C25_1 Ca1 Ca2 63.88(14) 1_565 1_566 ?
O7_1 Ca1 Ca1 92.65(17) . 2_877 ?
O5_1 Ca1 Ca1 42.18(13) 2_867 2_877 ?
O3_1 Ca1 Ca1 90.66(17) 1_666 2_877 ?
O2_1 Ca1 Ca1 159.21(14) 1_566 2_877 ?
O1_1 Ca1 Ca1 145.03(14) 1_566 2_877 ?
O6_1 Ca1 Ca1 87.53(12) 1_565 2_877 ?
O5_1 Ca1 Ca1 36.24(11) 1_565 2_877 ?
C1_1 Ca1 Ca1 165.25(16) 1_566 2_877 ?
C25_1 Ca1 Ca1 61.79(14) 1_565 2_877 ?
Ca2 Ca1 Ca1 124.25(6) 1_566 2_877 ?
O2_1 Ca2 O2_1 180.0 . 2_755 ?
O2_1 Ca2 O6_1 102.78(17) . 2_756 ?
O2_1 Ca2 O6_1 77.22(17) 2_755 2_756 ?
O2_1 Ca2 O6_1 77.22(17) . 1_554 ?
O2_1 Ca2 O6_1 102.78(17) 2_755 1_554 ?
O6_1 Ca2 O6_1 180.0(2) 2_756 1_554 ?
O2_1 Ca2 O8_1 88.61(19) . 2_766 ?
O2_1 Ca2 O8_1 91.38(19) 2_755 2_766 ?
O6_1 Ca2 O8_1 89.30(18) 2_756 2_766 ?
O6_1 Ca2 O8_1 90.70(18) 1_554 2_766 ?
O2_1 Ca2 O8_1 91.39(19) . 1_544 ?
O2_1 Ca2 O8_1 88.62(19) 2_755 1_544 ?
O6_1 Ca2 O8_1 90.70(18) 2_756 1_544 ?
O6_1 Ca2 O8_1 89.30(18) 1_554 1_544 ?
O8_1 Ca2 O8_1 180.0(3) 2_766 1_544 ?
O2_1 Ca2 Ca1 40.91(12) . 1_544 ?
O2_1 Ca2 Ca1 139.08(12) 2_755 1_544 ?
O6_1 Ca2 Ca1 137.87(12) 2_756 1_544 ?
O6_1 Ca2 Ca1 42.13(12) 1_554 1_544 ?
O8_1 Ca2 Ca1 106.17(13) 2_766 1_544 ?
O8_1 Ca2 Ca1 73.83(13) 1_544 1_544 ?
O2_1 Ca2 Ca1 139.09(12) . 2_766 ?
O2_1 Ca2 Ca1 40.92(12) 2_755 2_766 ?
O6_1 Ca2 Ca1 42.13(12) 2_756 2_766 ?
O6_1 Ca2 Ca1 137.87(12) 1_554 2_766 ?
O8_1 Ca2 Ca1 73.83(13) 2_766 2_766 ?
O8_1 Ca2 Ca1 106.17(13) 1_544 2_766 ?
Ca1 Ca2 Ca1 180.0 1_544 2_766 ?
H1A O1 H1B 102.8 . . ?
O1_1 C1_1 O2_1 121.8(6) . . ?
O1_1 C1_1 C2_1 120.7(6) . . ?
O2_1 C1_1 C2_1 117.3(7) . . ?
O1_1 C1_1 Ca1 63.3(4) . 1_544 ?
O2_1 C1_1 Ca1 61.7(4) . 1_544 ?
C2_1 C1_1 Ca1 157.0(5) . 1_544 ?
C8_1 N1_1 C18_1 119.6(6) . . ?
C3_1 C2_1 C7_1 119.0(7) . . ?
C3_1 C2_1 C1_1 119.0(6) . . ?
C7_1 C2_1 C1_1 121.9(7) . . ?
C9_1 N2_1 C17_1 119.6(7) . . ?
C2_1 C3_1 C4_1 120.3(7) . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 120.6(8) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C6_1 C5_1 C4_1 118.8(7) . . ?
C6_1 C5_1 C8_1 120.9(6) . . ?
C4_1 C5_1 C8_1 120.2(7) . . ?
C5_1 C6_1 C7_1 120.6(7) . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C7_1 C6_1 H6_1 119.7 . . ?
C6_1 C7_1 C2_1 120.7(7) . . ?
C6_1 C7_1 H7_1 119.7 . . ?
C2_1 C7_1 H7_1 119.7 . . ?
N1_1 C8_1 C9_1 118.6(6) . . ?
N1_1 C8_1 C5_1 116.2(7) . . ?
C9_1 C8_1 C5_1 125.1(6) . . ?
N2_1 C9_1 C8_1 120.1(6) . . ?
N2_1 C9_1 C10_1 115.2(7) . . ?
C8_1 C9_1 C10_1 124.7(6) . . ?
C15_1 C10_1 C11_1 118.9(7) . . ?
C15_1 C10_1 C9_1 119.7(7) . . ?
C11_1 C10_1 C9_1 121.3(7) . . ?
C12_1 C11_1 C10_1 119.7(8) . . ?
C12_1 C11_1 H11_1 120.1 . . ?
C10_1 C11_1 H11_1 120.1 . . ?
C13_1 C12_1 C11_1 121.1(8) . . ?
C13_1 C12_1 H12_1 119.5 . . ?
C11_1 C12_1 H12_1 119.5 . . ?
C12_1 C13_1 C14_1 119.2(7) . . ?
C12_1 C13_1 C16_1 118.5(7) . . ?
C14_1 C13_1 C16_1 122.3(7) . . ?
C15_1 C14_1 C13_1 119.5(8) . . ?
C15_1 C14_1 H14_1 120.2 . . ?
C13_1 C14_1 H14_1 120.2 . . ?
C10_1 C15_1 C14_1 121.5(7) . . ?
C10_1 C15_1 H15_1 119.3 . . ?
C14_1 C15_1 H15_1 119.3 . . ?
O3_1 C16_1 O4_1 122.2(7) . . ?
O3_1 C16_1 C13_1 123.6(8) . . ?
O4_1 C16_1 C13_1 114.2(6) . . ?
N2_1 C17_1 C18_1 119.1(6) . . ?
N2_1 C17_1 C26_1 114.8(6) . . ?
C18_1 C17_1 C26_1 126.1(6) . . ?
N1_1 C18_1 C17_1 119.3(6) . . ?
N1_1 C18_1 C19_1 115.4(6) . . ?
C17_1 C18_1 C19_1 125.2(6) . . ?
C24_1 C19_1 C20_1 119.1(6) . . ?
C24_1 C19_1 C18_1 121.0(6) . . ?
C20_1 C19_1 C18_1 119.8(7) . . ?
C21_1 C20_1 C19_1 120.6(7) . . ?
C21_1 C20_1 H20_1 119.7 . . ?
C19_1 C20_1 H20_1 119.7 . . ?
C20_1 C21_1 C22_1 120.2(6) . . ?
C20_1 C21_1 H21_1 119.9 . . ?
C22_1 C21_1 H21_1 119.9 . . ?
C21_1 C22_1 C23_1 119.4(6) . . ?
C21_1 C22_1 C25_1 119.8(6) . . ?
C23_1 C22_1 C25_1 120.6(6) . . ?
C24_1 C23_1 C22_1 120.4(7) . . ?
C24_1 C23_1 H23_1 119.8 . . ?
C22_1 C23_1 H23_1 119.8 . . ?
C23_1 C24_1 C19_1 120.2(7) . . ?
C23_1 C24_1 H24_1 119.9 . . ?
C19_1 C24_1 H24_1 119.9 . . ?
O5_1 C25_1 O6_1 121.7(6) . . ?
O5_1 C25_1 C22_1 120.6(6) . . ?
O6_1 C25_1 C22_1 117.6(6) . . ?
O5_1 C25_1 Ca1 64.0(3) . 1_545 ?
O6_1 C25_1 Ca1 57.8(3) . 1_545 ?
C22_1 C25_1 Ca1 175.1(5) . 1_545 ?
C31_1 C26_1 C27_1 119.6(6) . . ?
C31_1 C26_1 C17_1 118.9(6) . . ?
C27_1 C26_1 C17_1 121.3(7) . . ?
C28_1 C27_1 C26_1 119.8(7) . . ?
C28_1 C27_1 H27_1 120.1 . . ?
C26_1 C27_1 H27_1 120.1 . . ?
C27_1 C28_1 C29_1 120.8(7) . . ?
C27_1 C28_1 H28_1 119.6 . . ?
C29_1 C28_1 H28_1 119.6 . . ?
C28_1 C29_1 C30_1 119.0(7) . . ?
C28_1 C29_1 C32_1 120.0(7) . . ?
C30_1 C29_1 C32_1 121.0(7) . . ?
C31_1 C30_1 C29_1 119.7(7) . . ?
C31_1 C30_1 H30_1 120.1 . . ?
C29_1 C30_1 H30_1 120.1 . . ?
C26_1 C31_1 C30_1 121.1(7) . . ?
C26_1 C31_1 H31_1 119.5 . . ?
C30_1 C31_1 H31_1 119.5 . . ?
O7_1 C32_1 O8_1 125.4(7) . . ?
O7_1 C32_1 C29_1 116.4(7) . . ?
O8_1 C32_1 C29_1 118.2(7) . . ?
C1_1 O1_1 Ca1 89.7(4) . 1_544 ?
C1_1 O2_1 Ca2 166.4(5) . . ?
C1_1 O2_1 Ca1 90.7(4) . 1_544 ?
Ca2 O2_1 Ca1 100.55(17) . 1_544 ?
C16_1 O3_1 Ca1 170.5(6) . 1_444 ?
C16_1 O4_1 H4A_1 109.5 . . ?
C25_1 O5_1 Ca1 167.6(4) . 2_867 ?
C25_1 O5_1 Ca1 90.4(4) . 1_545 ?
Ca1 O5_1 Ca1 101.58(18) 2_867 1_545 ?
C25_1 O6_1 Ca2 155.1(4) . 1_556 ?
C25_1 O6_1 Ca1 96.5(4) . 1_545 ?
Ca2 O6_1 Ca1 98.71(17) 1_556 1_545 ?
C32_1 O7_1 Ca1 140.1(5) . . ?
C32_1 O8_1 Ca2 128.4(5) . 1_566 ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 C7_3 117.5(17) . . ?
C6_3 C1_3 C7_3 122.5(17) . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C4_3 C5_3 C8_3 130.4(16) . . ?
C6_3 C5_3 C8_3 109.6(16) . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C1_3 C7_3 H7A_3 109.5 . . ?
C1_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C5_3 C8_3 H8A_3 109.4 . . ?
C5_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C5_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C2_4 C1_4 C6_4 124(3) . . ?
C2_4 C1_4 C7_4 117(3) . . ?
C6_4 C1_4 C7_4 119(3) . . ?
C1_4 C2_4 C3_4 119(3) . . ?
C1_4 C2_4 H2_4 120.6 . . ?
C3_4 C2_4 H2_4 120.5 . . ?
C2_4 C3_4 C4_4 117(3) . . ?
C2_4 C3_4 H3_4 121.6 . . ?
C4_4 C3_4 H3_4 121.5 . . ?
C3_4 C4_4 C5_4 123(3) . . ?
C3_4 C4_4 H4_4 118.3 . . ?
C5_4 C4_4 H4_4 118.2 . . ?
C6_4 C5_4 C4_4 119(3) . . ?
C6_4 C5_4 C8_4 112(3) . . ?
C4_4 C5_4 C8_4 129(3) . . ?
C5_4 C6_4 C1_4 116(3) . . ?
C5_4 C6_4 H6_4 122.1 . . ?
C1_4 C6_4 H6_4 122.0 . . ?
C1_4 C7_4 H7A_4 109.5 . . ?
C1_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C5_4 C8_4 H8A_4 109.6 . . ?
C5_4 C8_4 H8B_4 109.4 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C5_4 C8_4 H8C_4 109.4 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_2 C1_2 C2_2 122(2) . . ?
C6_2 C1_2 C7_2 121(2) . . ?
C2_2 C1_2 C7_2 117(3) . . ?
C1_2 C2_2 C3_2 119(2) . . ?
C1_2 C2_2 H2_2 120.6 . . ?
C3_2 C2_2 H2_2 120.6 . . ?
C4_2 C3_2 C2_2 120(3) . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C5_2 120(2) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 119(2) . . ?
C6_2 C5_2 C8_2 115(2) . . ?
C4_2 C5_2 C8_2 126(2) . . ?
C5_2 C6_2 C1_2 119(2) . . ?
C5_2 C6_2 H6_2 120.4 . . ?
C1_2 C6_2 H6_2 120.4 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C5_2 C8_2 H8A_2 109.5 . . ?
C5_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C5_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_1 C1_1 C2_1 C3_1 148.4(8) . . . . ?
O2_1 C1_1 C2_1 C3_1 -26.7(10) . . . . ?
Ca1 C1_1 C2_1 C3_1 54.9(16) 1_544 . . . ?
O1_1 C1_1 C2_1 C7_1 -29.3(11) . . . . ?
O2_1 C1_1 C2_1 C7_1 155.6(7) . . . . ?
Ca1 C1_1 C2_1 C7_1 -122.8(12) 1_544 . . . ?
C7_1 C2_1 C3_1 C4_1 1.3(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 -176.5(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.0(13) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.4(13) . . . . ?
C3_1 C4_1 C5_1 C8_1 177.6(8) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.0(12) . . . . ?
C8_1 C5_1 C6_1 C7_1 -176.2(7) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.8(12) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.1(12) . . . . ?
C1_1 C2_1 C7_1 C6_1 177.8(7) . . . . ?
C18_1 N1_1 C8_1 C9_1 -8.3(11) . . . . ?
C18_1 N1_1 C8_1 C5_1 169.0(7) . . . . ?
C6_1 C5_1 C8_1 N1_1 26.6(11) . . . . ?
C4_1 C5_1 C8_1 N1_1 -149.6(8) . . . . ?
C6_1 C5_1 C8_1 C9_1 -156.3(8) . . . . ?
C4_1 C5_1 C8_1 C9_1 27.5(12) . . . . ?
C17_1 N2_1 C9_1 C8_1 -8.5(11) . . . . ?
C17_1 N2_1 C9_1 C10_1 169.9(7) . . . . ?
N1_1 C8_1 C9_1 N2_1 17.7(11) . . . . ?
C5_1 C8_1 C9_1 N2_1 -159.2(7) . . . . ?
N1_1 C8_1 C9_1 C10_1 -160.5(7) . . . . ?
C5_1 C8_1 C9_1 C10_1 22.5(12) . . . . ?
N2_1 C9_1 C10_1 C15_1 35.2(10) . . . . ?
C8_1 C9_1 C10_1 C15_1 -146.5(8) . . . . ?
N2_1 C9_1 C10_1 C11_1 -142.1(8) . . . . ?
C8_1 C9_1 C10_1 C11_1 36.2(12) . . . . ?
C15_1 C10_1 C11_1 C12_1 3.5(13) . . . . ?
C9_1 C10_1 C11_1 C12_1 -179.2(8) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.0(14) . . . . ?
C11_1 C12_1 C13_1 C14_1 -2.0(14) . . . . ?
C11_1 C12_1 C13_1 C16_1 177.1(8) . . . . ?
C12_1 C13_1 C14_1 C15_1 2.4(13) . . . . ?
C16_1 C13_1 C14_1 C15_1 -176.7(8) . . . . ?
C11_1 C10_1 C15_1 C14_1 -3.2(12) . . . . ?
C9_1 C10_1 C15_1 C14_1 179.5(7) . . . . ?
C13_1 C14_1 C15_1 C10_1 0.2(13) . . . . ?
C12_1 C13_1 C16_1 O3_1 -9.2(13) . . . . ?
C14_1 C13_1 C16_1 O3_1 169.8(8) . . . . ?
C12_1 C13_1 C16_1 O4_1 170.9(8) . . . . ?
C14_1 C13_1 C16_1 O4_1 -10.1(12) . . . . ?
C9_1 N2_1 C17_1 C18_1 -9.4(11) . . . . ?
C9_1 N2_1 C17_1 C26_1 169.3(7) . . . . ?
C8_1 N1_1 C18_1 C17_1 -9.4(11) . . . . ?
C8_1 N1_1 C18_1 C19_1 167.4(7) . . . . ?
N2_1 C17_1 C18_1 N1_1 18.7(11) . . . . ?
C26_1 C17_1 C18_1 N1_1 -159.8(7) . . . . ?
N2_1 C17_1 C18_1 C19_1 -157.8(7) . . . . ?
C26_1 C17_1 C18_1 C19_1 23.8(12) . . . . ?
N1_1 C18_1 C19_1 C24_1 36.6(10) . . . . ?
C17_1 C18_1 C19_1 C24_1 -146.8(8) . . . . ?
N1_1 C18_1 C19_1 C20_1 -138.2(7) . . . . ?
C17_1 C18_1 C19_1 C20_1 38.3(11) . . . . ?
C24_1 C19_1 C20_1 C21_1 -1.1(11) . . . . ?
C18_1 C19_1 C20_1 C21_1 173.9(7) . . . . ?
C19_1 C20_1 C21_1 C22_1 1.1(11) . . . . ?
C20_1 C21_1 C22_1 C23_1 0.9(11) . . . . ?
C20_1 C21_1 C22_1 C25_1 -175.5(6) . . . . ?
C21_1 C22_1 C23_1 C24_1 -3.1(11) . . . . ?
C25_1 C22_1 C23_1 C24_1 173.3(7) . . . . ?
C22_1 C23_1 C24_1 C19_1 3.1(11) . . . . ?
C20_1 C19_1 C24_1 C23_1 -1.1(11) . . . . ?
C18_1 C19_1 C24_1 C23_1 -176.0(7) . . . . ?
C21_1 C22_1 C25_1 O5_1 -169.7(6) . . . . ?
C23_1 C22_1 C25_1 O5_1 14.0(10) . . . . ?
C21_1 C22_1 C25_1 O6_1 9.6(10) . . . . ?
C23_1 C22_1 C25_1 O6_1 -166.7(7) . . . . ?
N2_1 C17_1 C26_1 C31_1 27.7(10) . . . . ?
C18_1 C17_1 C26_1 C31_1 -153.8(8) . . . . ?
N2_1 C17_1 C26_1 C27_1 -147.5(7) . . . . ?
C18_1 C17_1 C26_1 C27_1 31.0(12) . . . . ?
C31_1 C26_1 C27_1 C28_1 0.1(12) . . . . ?
C17_1 C26_1 C27_1 C28_1 175.3(7) . . . . ?
C26_1 C27_1 C28_1 C29_1 1.1(12) . . . . ?
C27_1 C28_1 C29_1 C30_1 -0.8(12) . . . . ?
C27_1 C28_1 C29_1 C32_1 -179.8(7) . . . . ?
C28_1 C29_1 C30_1 C31_1 -0.7(12) . . . . ?
C32_1 C29_1 C30_1 C31_1 178.3(7) . . . . ?
C27_1 C26_1 C31_1 C30_1 -1.6(12) . . . . ?
C17_1 C26_1 C31_1 C30_1 -176.9(7) . . . . ?
C29_1 C30_1 C31_1 C26_1 1.9(12) . . . . ?
C28_1 C29_1 C32_1 O7_1 7.9(11) . . . . ?
C30_1 C29_1 C32_1 O7_1 -171.0(7) . . . . ?
C28_1 C29_1 C32_1 O8_1 -171.9(7) . . . . ?
C30_1 C29_1 C32_1 O8_1 9.1(12) . . . . ?
O2_1 C1_1 O1_1 Ca1 20.7(7) . . . 1_544 ?
C2_1 C1_1 O1_1 Ca1 -154.1(6) . . . 1_544 ?
O1_1 C1_1 O2_1 Ca2 124.9(19) . . . . ?
C2_1 C1_1 O2_1 Ca2 -60(2) . . . . ?
Ca1 C1_1 O2_1 Ca2 146(2) 1_544 . . . ?
O1_1 C1_1 O2_1 Ca1 -21.0(7) . . . 1_544 ?
C2_1 C1_1 O2_1 Ca1 153.9(6) . . . 1_544 ?
O6_1 C25_1 O5_1 Ca1 169.1(18) . . . 2_867 ?
C22_1 C25_1 O5_1 Ca1 -12(3) . . . 2_867 ?
Ca1 C25_1 O5_1 Ca1 166(2) 1_545 . . 2_867 ?
O6_1 C25_1 O5_1 Ca1 2.7(7) . . . 1_545 ?
C22_1 C25_1 O5_1 Ca1 -178.0(6) . . . 1_545 ?
O5_1 C25_1 O6_1 Ca2 -130.2(9) . . . 1_556 ?
C22_1 C25_1 O6_1 Ca2 50.5(14) . . . 1_556 ?
Ca1 C25_1 O6_1 Ca2 -127.4(12) 1_545 . . 1_556 ?
O5_1 C25_1 O6_1 Ca1 -2.8(7) . . . 1_545 ?
C22_1 C25_1 O6_1 Ca1 177.9(5) . . . 1_545 ?
O8_1 C32_1 O7_1 Ca1 -10.6(14) . . . . ?
C29_1 C32_1 O7_1 Ca1 169.5(6) . . . . ?
O7_1 C32_1 O8_1 Ca2 19.5(11) . . . 1_566 ?
C29_1 C32_1 O8_1 Ca2 -160.7(5) . . . 1_566 ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
C7_3 C1_3 C2_3 C3_3 -179.2(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C8_3 -178(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C8_3 C5_3 C6_3 C1_3 178.7(17) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
C7_3 C1_3 C6_3 C5_3 179(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 -8(3) . . . . ?
C7_4 C1_4 C2_4 C3_4 166(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -2(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 3(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 6(8) . . . . ?
C3_4 C4_4 C5_4 C8_4 179(5) . . . . ?
C4_4 C5_4 C6_4 C1_4 -15(7) . . . . ?
C8_4 C5_4 C6_4 C1_4 171(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 17(6) . . . . ?
C7_4 C1_4 C6_4 C5_4 -158(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 0(2) . . . . ?
C7_2 C1_2 C2_2 C3_2 -180(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 0(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 1(5) . . . . ?
C3_2 C4_2 C5_2 C8_2 -180(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1(5) . . . . ?
C8_2 C5_2 C6_2 C1_2 180(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 1(4) . . . . ?
C7_2 C1_2 C6_2 C5_2 -180(3) . . . . ?

_refine_diff_density_max         1.017
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.111



