# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_x
_audit_block_doi                 10.5517/ccdc.csd.cc25ync5
_database_code_depnum_ccdc_archive 'CCDC 2024497'
loop_
_audit_author_name
_audit_author_address
'zhaofeng wu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 Ca N O9'
_chemical_formula_weight         687.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.4667(15)
_cell_length_b                   10.3556(7)
_cell_length_c                   32.400(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6867.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    124642
_cell_measurement_theta_min      4.582
_cell_measurement_theta_max      54.167

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.240
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79184
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7580
_reflns_number_gt                5601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+6.3304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7580
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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 0.60662(2) 0.82223(4) 0.50636(2) 0.01366(10) Uani 1 1 d . . . . .
O1 O 0.54750(7) 0.69168(14) 0.55053(4) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.47060(9) 0.54177(16) 0.54773(5) 0.0314(4) Uani 1 1 d . . . . .
O3 O 0.42729(7) 0.49865(13) 0.95418(4) 0.0155(3) Uani 1 1 d . . . . .
O4 O 0.51422(7) 0.62244(14) 0.96705(4) 0.0167(3) Uani 1 1 d . . . . .
O5 O 0.72386(7) -0.01654(15) 0.96747(4) 0.0210(3) Uani 1 1 d . . . . .
O6 O 0.81326(7) 0.10313(14) 0.96176(4) 0.0187(3) Uani 1 1 d . . . . .
O7 O 0.73757(8) 0.05934(15) 0.54001(5) 0.0217(3) Uani 1 1 d . . . . .
H7 H 0.7540(17) 0.046(3) 0.5114(11) 0.075(11) Uiso 1 1 d . . . . .
O8 O 0.80599(7) 0.22759(15) 0.54193(4) 0.0219(3) Uani 1 1 d . . . . .
O9 O 0.61125(7) 0.65335(14) 0.45900(4) 0.0196(3) Uani 1 1 d . . . . .
H9A H 0.579130 0.602346 0.458045 0.024 Uiso 1 1 d R U . . .
H9B H 0.645900 0.607516 0.459545 0.024 Uiso 1 1 d R U . . .
C1 C 0.51884(11) 0.59505(19) 0.56486(6) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.54188(10) 0.5375(2) 0.60516(6) 0.0168(4) Uani 1 1 d . . . . .
C3 C 0.50986(11) 0.4328(2) 0.62311(7) 0.0227(5) Uani 1 1 d . . . . .
H3A H 0.472481 0.396939 0.610051 0.027 Uiso 1 1 calc R U . . .
C4 C 0.53225(12) 0.3808(2) 0.65995(7) 0.0234(5) Uani 1 1 d . . . . .
H4A H 0.509909 0.309735 0.671974 0.028 Uiso 1 1 calc R U . . .
C5 C 0.58728(11) 0.4318(2) 0.67956(6) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.61921(11) 0.5360(2) 0.66136(6) 0.0205(5) Uani 1 1 d . . . . .
H6A H 0.656735 0.571844 0.674277 0.025 Uiso 1 1 calc R U . . .
C7 C 0.59670(11) 0.5882(2) 0.62448(6) 0.0200(5) Uani 1 1 d . . . . .
H7A H 0.619044 0.659114 0.612393 0.024 Uiso 1 1 calc R U . . .
C8 C 0.61147(11) 0.3772(2) 0.71973(6) 0.0177(4) Uani 1 1 d . . . . .
C9 C 0.58303(11) 0.4173(2) 0.75680(6) 0.0203(5) Uani 1 1 d . . . . .
C10 C 0.60737(11) 0.3662(2) 0.79407(6) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.65918(10) 0.2781(2) 0.79424(6) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.68719(11) 0.2372(2) 0.75669(6) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.66282(11) 0.2877(2) 0.71955(6) 0.0176(4) Uani 1 1 d . . . . .
C14 C 0.52842(13) 0.5158(2) 0.75700(7) 0.0307(6) Uani 1 1 d . . . . .
H14A H 0.532167 0.570242 0.781636 0.046 Uiso 1 1 calc R U . . .
H14B H 0.486199 0.471209 0.757251 0.046 Uiso 1 1 calc R U . . .
H14C H 0.531540 0.569852 0.732244 0.046 Uiso 1 1 calc R U . . .
C15 C 0.74287(13) 0.1401(2) 0.75627(7) 0.0280(5) Uani 1 1 d . . . . .
H15A H 0.737805 0.080095 0.779455 0.042 Uiso 1 1 calc R U . . .
H15B H 0.784613 0.185724 0.758825 0.042 Uiso 1 1 calc R U . . .
H15C H 0.742084 0.091711 0.730276 0.042 Uiso 1 1 calc R U . . .
C16 C 0.57625(10) 0.4092(2) 0.83366(6) 0.0173(4) Uani 1 1 d . . . . .
C17 C 0.60370(11) 0.5092(2) 0.85656(6) 0.0203(5) Uani 1 1 d . . . . .
H17A H 0.643763 0.546738 0.847894 0.024 Uiso 1 1 calc R U . . .
C18 C 0.57301(10) 0.5545(2) 0.89200(6) 0.0176(4) Uani 1 1 d . . . . .
H18A H 0.592126 0.623028 0.907312 0.021 Uiso 1 1 calc R U . . .
C19 C 0.51421(10) 0.49986(19) 0.90522(6) 0.0150(4) Uani 1 1 d . . . . .
C20 C 0.48634(11) 0.4013(2) 0.88201(6) 0.0183(4) Uani 1 1 d . . . . .
H20A H 0.445885 0.364640 0.890334 0.022 Uiso 1 1 calc R U . . .
C21 C 0.51737(11) 0.3562(2) 0.84669(6) 0.0202(5) Uani 1 1 d . . . . .
H21A H 0.498082 0.288128 0.831247 0.024 Uiso 1 1 calc R U . . .
C22 C 0.48285(10) 0.54271(19) 0.94492(6) 0.0140(4) Uani 1 1 d . . . . .
C23 C 0.68449(10) 0.2241(2) 0.83415(6) 0.0166(4) Uani 1 1 d . . . . .
C24 C 0.65328(11) 0.1203(2) 0.85305(6) 0.0200(5) Uani 1 1 d . . . . .
H24A H 0.614950 0.085024 0.840956 0.024 Uiso 1 1 calc R U . . .
C25 C 0.67761(11) 0.0677(2) 0.88948(6) 0.0195(5) Uani 1 1 d . . . . .
H25A H 0.655457 -0.002666 0.902061 0.023 Uiso 1 1 calc R U . . .
C26 C 0.73411(10) 0.11685(19) 0.90775(6) 0.0150(4) Uani 1 1 d . . . . .
C27 C 0.76504(11) 0.2211(2) 0.88912(6) 0.0182(4) Uani 1 1 d . . . . .
H27A H 0.803218 0.256637 0.901330 0.022 Uiso 1 1 calc R U . . .
C28 C 0.74066(11) 0.2739(2) 0.85276(6) 0.0193(4) Uani 1 1 d . . . . .
H28A H 0.762568 0.344910 0.840389 0.023 Uiso 1 1 calc R U . . .
C29 C 0.75966(10) 0.06423(19) 0.94830(6) 0.0157(4) Uani 1 1 d . . . . .
C30 C 0.69103(10) 0.2483(2) 0.67876(6) 0.0170(4) Uani 1 1 d . . . . .
C31 C 0.66220(11) 0.1498(2) 0.65578(6) 0.0198(5) Uani 1 1 d . . . . .
H31A H 0.626173 0.103470 0.666841 0.024 Uiso 1 1 calc R U . . .
C32 C 0.68582(11) 0.1189(2) 0.61672(6) 0.0186(4) Uani 1 1 d . . . . .
H32A H 0.666006 0.051579 0.601246 0.022 Uiso 1 1 calc R U . . .
C33 C 0.73859(10) 0.1869(2) 0.60033(6) 0.0159(4) Uani 1 1 d . . . . .
C34 C 0.76702(11) 0.2858(2) 0.62304(6) 0.0196(5) Uani 1 1 d . . . . .
H34A H 0.802501 0.333266 0.611758 0.024 Uiso 1 1 calc R U . . .
C35 C 0.74385(11) 0.3155(2) 0.66210(6) 0.0208(5) Uani 1 1 d . . . . .
H35A H 0.764109 0.382246 0.677635 0.025 Uiso 1 1 calc R U . . .
C36 C 0.76408(10) 0.15908(19) 0.55784(6) 0.0161(4) Uani 1 1 d . . . . .
N1 N 0.41537(10) 0.72871(19) 0.50202(6) 0.0214(4) Uani 1 1 d . . . . .
H1C H 0.4477(13) 0.782(3) 0.4927(8) 0.030(7) Uiso 1 1 d . . . . .
H1B H 0.4345(14) 0.662(3) 0.5180(9) 0.049(9) Uiso 1 1 d . . . . .
C37 C 0.37861(12) 0.6812(2) 0.46596(7) 0.0272(5) Uani 1 1 d . . . . .
H37A H 0.407712 0.630552 0.448222 0.041 Uiso 1 1 calc R U . . .
H37B H 0.361317 0.754764 0.450378 0.041 Uiso 1 1 calc R U . . .
H37C H 0.342366 0.626742 0.475319 0.041 Uiso 1 1 calc R U . . .
C38 C 0.37515(13) 0.8013(2) 0.53178(7) 0.0314(6) Uani 1 1 d . . . . .
H38A H 0.401434 0.822161 0.556161 0.047 Uiso 1 1 calc R U . . .
H38B H 0.337572 0.748627 0.540038 0.047 Uiso 1 1 calc R U . . .
H38C H 0.359692 0.881307 0.518917 0.047 Uiso 1 1 calc R U . . .


_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 O1 2.3108(15) . ?
Ca1 O6 2.3184(15) 2_664 ?
Ca1 O9 2.3286(15) . ?
Ca1 O3 2.3353(14) 3_656 ?
Ca1 O8 2.3427(15) 8_765 ?
Ca1 O4 2.3509(15) 7_575 ?
O1 C1 1.250(2) . ?
O2 C1 1.260(3) . ?
O3 C22 1.262(2) . ?
O4 C22 1.268(2) . ?
O5 C29 1.274(2) . ?
O6 C29 1.247(2) . ?
O7 C36 1.302(2) . ?
O8 C36 1.227(2) . ?
C1 C2 1.511(3) . ?
C2 C7 1.388(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.393(3) . ?
C5 C8 1.503(3) . ?
C6 C7 1.390(3) . ?
C8 C9 1.398(3) . ?
C8 C13 1.402(3) . ?
C9 C10 1.409(3) . ?
C9 C14 1.513(3) . ?
C10 C11 1.398(3) . ?
C10 C16 1.500(3) . ?
C11 C12 1.410(3) . ?
C11 C23 1.501(3) . ?
C12 C13 1.403(3) . ?
C12 C15 1.520(3) . ?
C13 C30 1.499(3) . ?
C16 C21 1.390(3) . ?
C16 C17 1.392(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.390(3) . ?
C19 C22 1.504(3) . ?
C20 C21 1.390(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.392(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.389(3) . ?
C26 C29 1.516(3) . ?
C27 C28 1.392(3) . ?
C30 C31 1.394(3) . ?
C30 C35 1.395(3) . ?
C31 C32 1.392(3) . ?
C32 C33 1.394(3) . ?
C33 C34 1.389(3) . ?
C33 C36 1.500(3) . ?
C34 C35 1.386(3) . ?
N1 C38 1.474(3) . ?
N1 C37 1.474(3) . ?

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 Ca1 O6 162.08(6) . 2_664 ?
O1 Ca1 O9 89.43(5) . . ?
O6 Ca1 O9 79.10(5) 2_664 . ?
O1 Ca1 O3 87.88(5) . 3_656 ?
O6 Ca1 O3 106.89(5) 2_664 3_656 ?
O9 Ca1 O3 163.82(5) . 3_656 ?
O1 Ca1 O8 81.39(6) . 8_765 ?
O6 Ca1 O8 84.62(6) 2_664 8_765 ?
O9 Ca1 O8 88.80(5) . 8_765 ?
O3 Ca1 O8 106.55(5) 3_656 8_765 ?
O1 Ca1 O4 93.26(5) . 7_575 ?
O6 Ca1 O4 98.62(5) 2_664 7_575 ?
O9 Ca1 O4 81.88(5) . 7_575 ?
O3 Ca1 O4 82.35(5) 3_656 7_575 ?
O8 Ca1 O4 169.32(6) 8_765 7_575 ?
C1 O1 Ca1 160.84(14) . . ?
C22 O3 Ca1 132.93(12) . 3_646 ?
C22 O4 Ca1 150.73(13) . 7_576 ?
C29 O6 Ca1 161.36(14) . 2_665 ?
C36 O8 Ca1 169.28(14) . 8_755 ?
O1 C1 O2 123.70(19) . . ?
O1 C1 C2 119.39(19) . . ?
O2 C1 C2 116.90(18) . . ?
C7 C2 C3 119.07(19) . . ?
C7 C2 C1 119.54(19) . . ?
C3 C2 C1 121.38(19) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 120.7(2) . . ?
C6 C5 C4 118.61(19) . . ?
C6 C5 C8 120.2(2) . . ?
C4 C5 C8 121.16(19) . . ?
C7 C6 C5 120.6(2) . . ?
C2 C7 C6 120.6(2) . . ?
C9 C8 C13 120.81(19) . . ?
C9 C8 C5 119.71(19) . . ?
C13 C8 C5 119.48(18) . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 C14 120.75(19) . . ?
C10 C9 C14 120.71(19) . . ?
C11 C10 C9 121.09(19) . . ?
C11 C10 C16 120.82(18) . . ?
C9 C10 C16 118.09(19) . . ?
C10 C11 C12 120.05(19) . . ?
C10 C11 C23 120.53(18) . . ?
C12 C11 C23 119.41(18) . . ?
C13 C12 C11 118.91(19) . . ?
C13 C12 C15 120.35(18) . . ?
C11 C12 C15 120.74(18) . . ?
C8 C13 C12 120.61(19) . . ?
C8 C13 C30 118.21(18) . . ?
C12 C13 C30 121.18(19) . . ?
C21 C16 C17 118.81(19) . . ?
C21 C16 C10 120.69(19) . . ?
C17 C16 C10 120.36(19) . . ?
C18 C17 C16 120.6(2) . . ?
C17 C18 C19 120.35(19) . . ?
C20 C19 C18 119.02(19) . . ?
C20 C19 C22 120.27(19) . . ?
C18 C19 C22 120.66(18) . . ?
C19 C20 C21 120.3(2) . . ?
C20 C21 C16 120.9(2) . . ?
O3 C22 O4 123.87(18) . . ?
O3 C22 C19 118.77(17) . . ?
O4 C22 C19 117.35(18) . . ?
C24 C23 C28 118.21(19) . . ?
C24 C23 C11 120.55(19) . . ?
C28 C23 C11 121.22(19) . . ?
C23 C24 C25 120.7(2) . . ?
C24 C25 C26 120.9(2) . . ?
C27 C26 C25 118.48(19) . . ?
C27 C26 C29 119.92(19) . . ?
C25 C26 C29 121.50(18) . . ?
C26 C27 C28 120.6(2) . . ?
C27 C28 C23 121.04(19) . . ?
O6 C29 O5 123.20(18) . . ?
O6 C29 C26 119.36(18) . . ?
O5 C29 C26 117.42(18) . . ?
C31 C30 C35 119.12(19) . . ?
C31 C30 C13 120.48(19) . . ?
C35 C30 C13 120.27(19) . . ?
C32 C31 C30 120.5(2) . . ?
C31 C32 C33 120.0(2) . . ?
C34 C33 C32 119.66(19) . . ?
C34 C33 C36 118.82(19) . . ?
C32 C33 C36 121.48(18) . . ?
C35 C34 C33 120.3(2) . . ?
C34 C35 C30 120.5(2) . . ?
O8 C36 O7 124.32(18) . . ?
O8 C36 C33 121.18(18) . . ?
O7 C36 C33 114.50(18) . . ?
C38 N1 C37 113.80(19) . . ?

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
Ca1 O1 C1 O2 -61.5(5) . . . . ?
Ca1 O1 C1 C2 119.1(4) . . . . ?
O1 C1 C2 C7 -3.6(3) . . . . ?
O2 C1 C2 C7 176.9(2) . . . . ?
O1 C1 C2 C3 177.5(2) . . . . ?
O2 C1 C2 C3 -2.0(3) . . . . ?
C7 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C5 C8 179.2(2) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C8 C5 C6 C7 -179.2(2) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C1 C2 C7 C6 -179.4(2) . . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
C6 C5 C8 C9 96.1(3) . . . . ?
C4 C5 C8 C9 -83.1(3) . . . . ?
C6 C5 C8 C13 -83.2(3) . . . . ?
C4 C5 C8 C13 97.6(3) . . . . ?
C13 C8 C9 C10 0.4(3) . . . . ?
C5 C8 C9 C10 -179.0(2) . . . . ?
C13 C8 C9 C14 178.9(2) . . . . ?
C5 C8 C9 C14 -0.4(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C14 C9 C10 C11 -178.0(2) . . . . ?
C8 C9 C10 C16 -179.6(2) . . . . ?
C14 C9 C10 C16 1.8(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C16 C10 C11 C12 179.0(2) . . . . ?
C9 C10 C11 C23 -179.8(2) . . . . ?
C16 C10 C11 C23 0.4(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C23 C11 C12 C13 179.5(2) . . . . ?
C10 C11 C12 C15 -179.1(2) . . . . ?
C23 C11 C12 C15 -0.4(3) . . . . ?
C9 C8 C13 C12 -0.6(3) . . . . ?
C5 C8 C13 C12 178.7(2) . . . . ?
C9 C8 C13 C30 179.8(2) . . . . ?
C5 C8 C13 C30 -0.9(3) . . . . ?
C11 C12 C13 C8 0.0(3) . . . . ?
C15 C12 C13 C8 180.0(2) . . . . ?
C11 C12 C13 C30 179.6(2) . . . . ?
C15 C12 C13 C30 -0.4(3) . . . . ?
C11 C10 C16 C21 -100.7(3) . . . . ?
C9 C10 C16 C21 79.5(3) . . . . ?
C11 C10 C16 C17 83.6(3) . . . . ?
C9 C10 C16 C17 -96.2(3) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C10 C16 C17 C18 176.23(19) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C17 C18 C19 C22 176.19(19) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C22 C19 C20 C21 -176.00(19) . . . . ?
C19 C20 C21 C16 -0.7(3) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C10 C16 C21 C20 -176.0(2) . . . . ?
Ca1 O3 C22 O4 -87.2(2) 3_646 . . . ?
Ca1 O3 C22 C19 93.2(2) 3_646 . . . ?
Ca1 O4 C22 O3 119.2(3) 7_576 . . . ?
Ca1 O4 C22 C19 -61.3(3) 7_576 . . . ?
C20 C19 C22 O3 -8.2(3) . . . . ?
C18 C19 C22 O3 174.44(18) . . . . ?
C20 C19 C22 O4 172.22(18) . . . . ?
C18 C19 C22 O4 -5.1(3) . . . . ?
C10 C11 C23 C24 82.2(3) . . . . ?
C12 C11 C23 C24 -96.5(3) . . . . ?
C10 C11 C23 C28 -99.5(3) . . . . ?
C12 C11 C23 C28 81.8(3) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C11 C23 C24 C25 178.2(2) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C24 C25 C26 C29 177.45(19) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C29 C26 C27 C28 -177.38(19) . . . . ?
C26 C27 C28 C23 0.3(3) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C11 C23 C28 C27 -178.10(19) . . . . ?
Ca1 O6 C29 O5 -42.5(6) 2_665 . . . ?
Ca1 O6 C29 C26 135.9(4) 2_665 . . . ?
C27 C26 C29 O6 -9.8(3) . . . . ?
C25 C26 C29 O6 173.85(19) . . . . ?
C27 C26 C29 O5 168.73(19) . . . . ?
C25 C26 C29 O5 -7.6(3) . . . . ?
C8 C13 C30 C31 -84.6(3) . . . . ?
C12 C13 C30 C31 95.7(3) . . . . ?
C8 C13 C30 C35 91.1(3) . . . . ?
C12 C13 C30 C35 -88.6(3) . . . . ?
C35 C30 C31 C32 0.0(3) . . . . ?
C13 C30 C31 C32 175.80(19) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C31 C32 C33 C36 -178.11(19) . . . . ?
C32 C33 C34 C35 1.1(3) . . . . ?
C36 C33 C34 C35 178.83(19) . . . . ?
C33 C34 C35 C30 -1.2(3) . . . . ?
C31 C30 C35 C34 0.6(3) . . . . ?
C13 C30 C35 C34 -175.1(2) . . . . ?
Ca1 O8 C36 O7 -37.3(9) 8_755 . . . ?
Ca1 O8 C36 C33 143.6(7) 8_755 . . . ?
C34 C33 C36 O8 -5.2(3) . . . . ?
C32 C33 C36 O8 172.5(2) . . . . ?
C34 C33 C36 O7 175.53(19) . . . . ?
C32 C33 C36 O7 -6.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O5 1.00(3) 1.52(3) 2.518(2) 176(3) 2_654
O7 H7 O6 1.00(3) 2.62(3) 3.216(2) 118(2) 2_654
O9 H9A O2 0.84 1.82 2.634(2) 162.7 5_666
N1 H1C O3 0.91(3) 2.62(3) 3.230(2) 124(2) 7_575
N1 H1C O4 0.91(3) 1.88(3) 2.784(2) 172(2) 7_575
N1 H1B O1 0.95(3) 2.56(3) 3.151(2) 121(2) .
N1 H1B O2 0.95(3) 1.74(3) 2.687(2) 179(3) .
C38 H38C O6 0.98 2.56 3.379(3) 140.7 6_567

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.063

