# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_Ca-SMOF-1
_database_code_depnum_ccdc_archive 'CCDC 1949394'
loop_
_audit_author_name
_audit_author_address
'Lu Jian'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Ca2(L1)2(DMF)2(H2O)]n'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42.72 Ca2 N4 O11'
_chemical_formula_sum            'C52 H46 Ca2 N4 O11'
_chemical_formula_weight         983.09
_chemical_melting_point          'not measured'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9541(2)
_cell_length_b                   15.0085(3)
_cell_length_c                   16.4447(3)
_cell_angle_alpha                94.7350(10)
_cell_angle_beta                 96.2260(10)
_cell_angle_gamma                103.502(2)
_cell_volume                     2359.95(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2800
_cell_measurement_theta_min      3.9180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            191912
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.454
_diffrn_reflns_theta_min         3.763
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12599
_reflns_number_total             14571
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         14571
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+1.1782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.01
 N2-H2 = N1-H1
 0.89 with sigma of 0.02
 C50-O10 = C50B-O10B
 1.25 with sigma of 0.02
 C47-O9 = C47-O9 = C47B-O9
 1.25 with sigma of 0.02
 C47-N3 = N3-C47B
 1.4 with sigma of 0.02
 C50-C51 = C50-C52 = C50B-C51B = C50B-C52B
 2.35 with sigma of 0.02
 C47-C48 = C47-C49 = C47B-C48B = C47B-C49B
 2.35 with sigma of 0.02
 C51-C52 = C51B-C52B = C48B-C49B = C48-C49
 2.4 with sigma of 0.02
 N4-C51 = N4-C52 = N4B-C51B = N4B-C52B
 1.42 with sigma of 0.02
 N3-C48 = N3-C49 = N3-C48B = N3-C49B
 1.42 with sigma of 0.02
 H1WA-H1WB
 1.39 with sigma of 0.01
 O10-N4 \\sim O10B-N4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C47B \\sim C48B \\sim C49B: within 3.8A with
sigma of 0.03 and sigma for terminal atoms of 0.06
O10 \\sim N4 \\sim C50 \\sim C51 \\sim C52 \\sim O10B \\sim N4B \\sim C50B
\\sim C51B \\sim C52B: within 3.8A with sigma of 0.03 and sigma for terminal
atoms of 0.06
Uanis(C52) \\sim Ueq, Uanis(C49B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49B)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(O10B)=Sof(N4B)=Sof(C50B)=Sof(H50B)=Sof(C51B)=
 Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52B)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=Sof(O10)=Sof(N4)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(C52)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C32(H32A,H32B)
5.b Me refined with riding coordinates:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C48B(H48D,H48E,H48F), C49B(H49D,
 H49E,H49F), C51B(H51A,H51B,H51C), C52B(H52A,H52B,H52C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C29(H29), C31(H31), C35(H35),
  C36(H36), C37(H37), C38(H38), C40(H40), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C47B(H47B), C50(H50), C50B(H50B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.00644(3) 0.31771(2) 0.60204(2) 0.02669(7) Uani 1 1 d . . . . .
Ca2 Ca 0.11505(2) -0.08450(2) 0.48517(2) 0.01893(6) Uani 1 1 d . . . . .
O1W O 1.03560(16) 0.31863(10) 0.74765(8) 0.0454(3) Uani 1 1 d D . . . .
H1WA H 1.033(3) 0.2713(12) 0.7704(15) 0.068 Uiso 1 1 d DR . . . .
H1WB H 0.979(2) 0.3473(15) 0.7612(16) 0.068 Uiso 1 1 d DR . . . .
O1 O 0.97184(19) 0.25387(10) 0.46689(8) 0.0579(4) Uani 1 1 d . . . . .
O2 O 0.9512(2) 0.12813(10) 0.38482(9) 0.0676(5) Uani 1 1 d . . . . .
O3 O 1.08356(15) 0.55841(8) 0.36247(8) 0.0421(3) Uani 1 1 d . . . . .
O4 O 1.13456(12) 0.56831(8) 0.23428(7) 0.0352(2) Uani 1 1 d . . . . .
O5 O 0.80005(10) 0.20333(8) 0.59376(7) 0.0320(2) Uani 1 1 d . . . . .
O6 O 0.64551(11) 0.10164(10) 0.50530(8) 0.0455(3) Uani 1 1 d . . . . .
O7 O 0.13148(10) 0.06132(7) 0.55054(7) 0.0294(2) Uani 1 1 d . . . . .
O8 O 0.08221(10) 0.18139(7) 0.61413(7) 0.0303(2) Uani 1 1 d . . . . .
N1 N 1.0671(2) 0.24268(10) 0.10962(9) 0.0579(5) Uani 1 1 d D . . . .
H1 H 1.097(3) 0.2817(17) 0.0756(15) 0.069 Uiso 1 1 d DR . . . .
N2 N 0.54201(12) 0.38246(9) 0.75922(8) 0.0331(3) Uani 1 1 d D . . . .
H2 H 0.6319(16) 0.3986(14) 0.7726(13) 0.040 Uiso 1 1 d DR . . . .
C1 C 0.9791(2) 0.21398(12) 0.39804(10) 0.0395(4) Uani 1 1 d . . . . .
C2 C 1.02106(19) 0.27184(11) 0.33037(9) 0.0337(3) Uani 1 1 d . . . . .
C3 C 1.05370(17) 0.36738(11) 0.34549(9) 0.0314(3) Uani 1 1 d . . . . .
H3 H 1.052171 0.395694 0.397745 0.038 Uiso 1 1 calc R . . . .
C4 C 1.08885(15) 0.42060(10) 0.28163(9) 0.0272(3) Uani 1 1 d . . . . .
C5 C 1.10532(15) 0.52375(10) 0.29368(9) 0.0286(3) Uani 1 1 d . . . . .
C6 C 1.09496(17) 0.37814(10) 0.20447(9) 0.0318(3) Uani 1 1 d . . . . .
H6 H 1.120784 0.414145 0.162689 0.038 Uiso 1 1 calc R . . . .
C7 C 1.0627(2) 0.28149(11) 0.18835(9) 0.0365(3) Uani 1 1 d . . . . .
C8 C 1.0243(2) 0.22860(11) 0.25185(10) 0.0394(4) Uani 1 1 d . . . . .
H8 H 1.000910 0.164589 0.242115 0.047 Uiso 1 1 calc R . . . .
C9 C 1.0172(2) 0.14539(11) 0.08277(10) 0.0426(4) Uani 1 1 d . . . . .
H9A H 0.925389 0.122772 0.098697 0.051 Uiso 1 1 calc R . . . .
H9B H 1.079469 0.112081 0.108878 0.051 Uiso 1 1 calc R . . . .
C10 C 1.0101(2) 0.12897(10) -0.01013(10) 0.0373(4) Uani 1 1 d . . . . .
C11 C 1.1150(2) 0.09818(11) -0.04677(11) 0.0417(4) Uani 1 1 d . . . . .
C12 C 1.2332(3) 0.07954(15) -0.00083(17) 0.0585(5) Uani 1 1 d . . . . .
H12 H 1.243224 0.087834 0.056376 0.070 Uiso 1 1 calc R . . . .
C13 C 1.3313(3) 0.0499(2) -0.0391(2) 0.0790(8) Uani 1 1 d . . . . .
H13 H 1.407777 0.038766 -0.007486 0.095 Uiso 1 1 calc R . . . .
C14 C 1.3202(4) 0.0357(2) -0.1252(3) 0.0897(10) Uani 1 1 d . . . . .
H14 H 1.388523 0.014776 -0.149935 0.108 Uiso 1 1 calc R . . . .
C15 C 1.2113(3) 0.05215(19) -0.17227(19) 0.0744(8) Uani 1 1 d . . . . .
H15 H 1.205425 0.042850 -0.229298 0.089 Uiso 1 1 calc R . . . .
C16 C 1.1042(3) 0.08391(13) -0.13548(13) 0.0507(5) Uani 1 1 d . . . . .
C17 C 0.9906(3) 0.09975(15) -0.18298(12) 0.0555(5) Uani 1 1 d . . . . .
H17 H 0.984438 0.090402 -0.240013 0.067 Uiso 1 1 calc R . . . .
C18 C 0.8856(2) 0.12921(13) -0.14793(11) 0.0485(5) Uani 1 1 d . . . . .
C19 C 0.7670(3) 0.1429(2) -0.19755(15) 0.0688(7) Uani 1 1 d . . . . .
H19 H 0.760145 0.132589 -0.254561 0.083 Uiso 1 1 calc R . . . .
C20 C 0.6644(3) 0.1707(2) -0.1630(2) 0.0786(8) Uani 1 1 d . . . . .
H20 H 0.586940 0.178233 -0.196207 0.094 Uiso 1 1 calc R . . . .
C21 C 0.6743(3) 0.18811(19) -0.07701(19) 0.0695(7) Uani 1 1 d . . . . .
H21 H 0.603367 0.207697 -0.053922 0.083 Uiso 1 1 calc R . . . .
C22 C 0.7860(3) 0.17682(14) -0.02683(14) 0.0532(5) Uani 1 1 d . . . . .
H22 H 0.790816 0.189824 0.029845 0.064 Uiso 1 1 calc R . . . .
C23 C 0.8957(2) 0.14542(11) -0.05971(10) 0.0400(4) Uani 1 1 d . . . . .
C24 C 0.67508(13) 0.16520(10) 0.56355(9) 0.0274(3) Uani 1 1 d . . . . .
C25 C 0.56162(13) 0.19698(9) 0.60212(8) 0.0235(2) Uani 1 1 d . . . . .
C26 C 0.42204(13) 0.14975(9) 0.58083(8) 0.0242(2) Uani 1 1 d . . . . .
H26 H 0.396518 0.098635 0.541387 0.029 Uiso 1 1 calc R . . . .
C27 C 0.32183(12) 0.18116(9) 0.62019(8) 0.0211(2) Uani 1 1 d . . . . .
C28 C 0.17004(12) 0.13798(8) 0.59382(8) 0.0202(2) Uani 1 1 d . . . . .
C29 C 0.35955(13) 0.25657(9) 0.68093(8) 0.0238(2) Uani 1 1 d . . . . .
H29 H 0.291172 0.275341 0.707355 0.029 Uiso 1 1 calc R . . . .
C30 C 0.49934(13) 0.30406(9) 0.70230(8) 0.0235(2) Uani 1 1 d . . . . .
C31 C 0.59966(13) 0.27310(9) 0.66135(8) 0.0248(3) Uani 1 1 d . . . . .
H31 H 0.693089 0.304105 0.674117 0.030 Uiso 1 1 calc R . . . .
C32 C 0.46137(17) 0.39620(13) 0.82611(11) 0.0419(4) Uani 1 1 d . . . . .
H32A H 0.465231 0.349884 0.863509 0.050 Uiso 1 1 calc R . . . .
H32B H 0.364659 0.388921 0.803809 0.050 Uiso 1 1 calc R . . . .
C33 C 0.51773(16) 0.49136(12) 0.87281(10) 0.0351(3) Uani 1 1 d . . . . .
C34 C 0.45439(17) 0.56358(14) 0.85619(10) 0.0398(4) Uani 1 1 d . . . . .
C35 C 0.3365(2) 0.5542(2) 0.79512(14) 0.0617(6) Uani 1 1 d . . . . .
H35 H 0.298249 0.497674 0.763777 0.074 Uiso 1 1 calc R . . . .
C36 C 0.2792(3) 0.6270(3) 0.78214(18) 0.0798(9) Uani 1 1 d . . . . .
H36 H 0.202478 0.618991 0.742200 0.096 Uiso 1 1 calc R . . . .
C37 C 0.3339(3) 0.7135(2) 0.8279(2) 0.0762(8) Uani 1 1 d . . . . .
H37 H 0.293647 0.762195 0.817711 0.091 Uiso 1 1 calc R . . . .
C38 C 0.4437(3) 0.72632(18) 0.88601(17) 0.0630(6) Uani 1 1 d . . . . .
H38 H 0.478576 0.783929 0.916110 0.076 Uiso 1 1 calc R . . . .
C39 C 0.5084(2) 0.65299(13) 0.90262(11) 0.0422(4) Uani 1 1 d . . . . .
C40 C 0.6213(2) 0.66630(12) 0.96378(11) 0.0424(4) Uani 1 1 d . . . . .
H40 H 0.654350 0.723727 0.994434 0.051 Uiso 1 1 calc R . . . .
C41 C 0.68580(17) 0.59647(12) 0.98019(10) 0.0361(3) Uani 1 1 d . . . . .
C42 C 0.8036(2) 0.61055(16) 1.04261(11) 0.0497(5) Uani 1 1 d . . . . .
H42 H 0.837387 0.668057 1.073024 0.060 Uiso 1 1 calc R . . . .
C43 C 0.8661(2) 0.5423(2) 1.05799(13) 0.0594(6) Uani 1 1 d . . . . .
H43 H 0.942064 0.552815 1.098865 0.071 Uiso 1 1 calc R . . . .
C44 C 0.8166(2) 0.45469(19) 1.01222(14) 0.0575(5) Uani 1 1 d . . . . .
H44 H 0.860523 0.407879 1.023304 0.069 Uiso 1 1 calc R . . . .
C45 C 0.7058(2) 0.43771(14) 0.95221(12) 0.0455(4) Uani 1 1 d . . . . .
H45 H 0.675832 0.379557 0.922576 0.055 Uiso 1 1 calc R . . . .
C46 C 0.63476(16) 0.50705(11) 0.93377(9) 0.0334(3) Uani 1 1 d . . . . .
O9 O 1.21388(17) 0.42113(12) 0.58724(13) 0.0671(5) Uani 1 1 d D . . . .
N3 N 1.3796(3) 0.54946(18) 0.57926(18) 0.0860(8) Uani 1 1 d D . . . .
C47 C 1.3368(4) 0.4625(3) 0.6004(3) 0.0503(9) Uani 0.546(4) 1 d D U P A 1
H47 H 1.401839 0.434198 0.625249 0.060 Uiso 0.546(4) 1 calc R . P A 1
C48 C 1.2956(9) 0.5999(5) 0.5485(6) 0.118(3) Uani 0.546(4) 1 d D U P A 1
H48A H 1.350664 0.658650 0.538648 0.177 Uiso 0.546(4) 1 calc R . P A 1
H48B H 1.242911 0.568235 0.497736 0.177 Uiso 0.546(4) 1 calc R . P A 1
H48C H 1.233019 0.608954 0.587176 0.177 Uiso 0.546(4) 1 calc R . P A 1
C49 C 1.5342(7) 0.5950(7) 0.6107(7) 0.148(4) Uani 0.546(4) 1 d D U P A 1
H49A H 1.579033 0.549395 0.630476 0.222 Uiso 0.546(4) 1 calc R . P A 1
H49B H 1.579406 0.621294 0.566503 0.222 Uiso 0.546(4) 1 calc R . P A 1
H49C H 1.540277 0.642620 0.654612 0.222 Uiso 0.546(4) 1 calc R . P A 1
C47B C 1.2411(7) 0.4975(5) 0.5661(5) 0.089(2) Uani 0.454(4) 1 d D U P A 2
H47B H 1.171098 0.521674 0.541282 0.107 Uiso 0.454(4) 1 calc R . P A 2
C48B C 1.4929(10) 0.5315(9) 0.6101(7) 0.119(3) Uani 0.454(4) 1 d D U P A 2
H48D H 1.569490 0.583876 0.609576 0.179 Uiso 0.454(4) 1 calc R . P A 2
H48E H 1.485909 0.518034 0.665807 0.179 Uiso 0.454(4) 1 calc R . P A 2
H48F H 1.508253 0.479185 0.578173 0.179 Uiso 0.454(4) 1 calc R . P A 2
C49B C 1.3820(15) 0.6374(8) 0.5382(10) 0.177(6) Uani 0.454(4) 1 d D U P A 2
H49D H 1.288351 0.639373 0.518750 0.265 Uiso 0.454(4) 1 calc R . P A 2
H49E H 1.424347 0.690186 0.577397 0.265 Uiso 0.454(4) 1 calc R . P A 2
H49F H 1.434753 0.637922 0.492637 0.265 Uiso 0.454(4) 1 calc R . P A 2
O10 O 0.2137(5) 0.0024(3) 0.3817(3) 0.0594(10) Uani 0.546(4) 1 d D U P A 1
N4 N 0.4540(10) 0.0719(7) 0.3168(6) 0.152(3) Uani 0.546(4) 1 d D U P A 1
C50 C 0.3648(12) 0.0395(8) 0.3717(5) 0.148(3) Uani 0.546(4) 1 d D U P A 1
H50 H 0.417912 0.041006 0.422133 0.177 Uiso 0.546(4) 1 calc R . P A 1
C51 C 0.5479(12) 0.1188(9) 0.3116(5) 0.151(4) Uani 0.546(4) 1 d D U P A 1
C52 C 0.3690(12) 0.1046(9) 0.2368(6) 0.152(3) Uani 0.546(4) 1 d D U P A 1
O10B O 0.1534(4) 0.0093(3) 0.3775(3) 0.0360(8) Uani 0.454(4) 1 d D U P A 2
N4B N 0.3558(8) 0.1012(5) 0.3182(4) 0.098(2) Uani 0.454(4) 1 d D U P A 2
C50B C 0.2214(8) 0.0642(6) 0.3482(5) 0.096(2) Uani 0.454(4) 1 d D U P A 2
H50B H 0.168733 0.106726 0.337869 0.115 Uiso 0.454(4) 1 calc R . P A 2
C51B C 0.4385(4) 0.0903(6) 0.3741(3) 0.079(2) Uani 0.454(4) 1 d D U P A 2
H51A H 0.408420 0.029472 0.390148 0.118 Uiso 0.454(4) 1 calc R . P A 2
H51B H 0.528709 0.097541 0.356175 0.118 Uiso 0.454(4) 1 calc R . P A 2
H51C H 0.443862 0.135200 0.420166 0.118 Uiso 0.454(4) 1 calc R . P A 2
C52B C 0.3502(13) 0.1750(10) 0.2733(9) 0.151(5) Uani 0.454(4) 1 d D U P A 2
H52A H 0.268353 0.158703 0.233261 0.227 Uiso 0.454(4) 1 calc R . P A 2
H52B H 0.346734 0.227471 0.309881 0.227 Uiso 0.454(4) 1 calc R . P A 2
H52C H 0.431580 0.189812 0.245890 0.227 Uiso 0.454(4) 1 calc R . P A 2


_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 Ca2 3.5480(4) 2_656 ?
Ca1 O1W 2.3791(13) . ?
Ca1 H1WB 2.67(2) . ?
Ca1 O1 2.3032(13) . ?
Ca1 O3 2.3048(12) 2_766 ?
Ca1 O5 2.3324(11) . ?
Ca1 O8 2.3557(11) 1_655 ?
Ca1 O9 2.3252(15) . ?
Ca2 O1 2.6988(15) 2_656 ?
Ca2 O2 2.4023(14) 2_656 ?
Ca2 O5 2.4776(10) 2_656 ?
Ca2 O6 2.4461(11) 2_656 ?
Ca2 O7 2.5706(10) 2_556 ?
Ca2 O7 2.3191(10) . ?
Ca2 O8 2.4932(10) 2_556 ?
Ca2 C1 2.9154(17) 2_656 ?
Ca2 C24 2.8030(13) 2_656 ?
Ca2 C28 2.8896(12) 2_556 ?
Ca2 O10 2.386(4) . ?
Ca2 O10B 2.360(4) . ?
O1W H1WA 0.826(9) . ?
O1W H1WB 0.827(9) . ?
O1 C1 1.254(2) . ?
O2 C1 1.248(2) . ?
O3 C5 1.2671(18) . ?
O4 C5 1.2510(19) . ?
O5 C24 1.2682(16) . ?
O6 C24 1.2534(17) . ?
O7 C28 1.2558(15) . ?
O8 C28 1.2624(15) . ?
N1 H1 0.866(17) . ?
N1 C7 1.3845(19) . ?
N1 C9 1.443(2) . ?
N2 H2 0.869(15) . ?
N2 C30 1.3927(16) . ?
N2 C32 1.4589(19) . ?
C1 C2 1.503(2) . ?
C2 C3 1.389(2) . ?
C2 C8 1.404(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(2) . ?
C4 C5 1.5122(19) . ?
C4 C6 1.3859(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(2) . ?
C7 C8 1.396(2) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(2) . ?
C10 C11 1.407(3) . ?
C10 C23 1.410(3) . ?
C11 C12 1.425(3) . ?
C11 C16 1.445(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.345(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.436(3) . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 C19 1.427(3) . ?
C18 C23 1.440(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.351(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.405(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.425(3) . ?
C24 C25 1.5041(17) . ?
C25 C26 1.3961(17) . ?
C25 C31 1.3898(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.3948(17) . ?
C27 C28 1.4984(16) . ?
C27 C29 1.3976(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.3990(17) . ?
C30 C31 1.4062(17) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.515(2) . ?
C33 C34 1.406(3) . ?
C33 C46 1.413(2) . ?
C34 C35 1.432(3) . ?
C34 C39 1.441(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.403(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.338(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.429(3) . ?
C39 C40 1.390(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(3) . ?
C41 C42 1.436(3) . ?
C41 C46 1.439(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.344(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.411(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.359(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.423(3) . ?
O9 C47 1.223(4) . ?
O9 C47B 1.204(7) . ?
N3 C47 1.362(4) . ?
N3 C48 1.340(7) . ?
N3 C49 1.542(6) . ?
N3 C47B 1.400(7) . ?
N3 C48B 1.282(8) . ?
N3 C49B 1.528(9) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C47B H47B 0.9300 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
O10 C50 1.509(12) . ?
N4 C50 1.373(14) . ?
N4 C51 1.047(10) . ?
N4 C52 1.656(11) . ?
C50 H50 0.9300 . ?
C51 C52 2.008(13) . ?
O10B C50B 1.116(8) . ?
N4B C50B 1.478(10) . ?
N4B C51B 1.214(9) . ?
N4B C52B 1.389(10) . ?
C50B H50B 0.9300 . ?
C51B H51A 0.9600 . ?
C51B H51B 0.9600 . ?
C51B H51C 0.9600 . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?

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
Ca2 Ca1 H1WB 114.7(5) 2_656 . ?
O1W Ca1 Ca2 107.51(4) . 2_656 ?
O1W Ca1 H1WB 17.6(3) . . ?
O1 Ca1 Ca2 49.52(4) . 2_656 ?
O1 Ca1 O1W 156.31(5) . . ?
O1 Ca1 H1WB 161.9(6) . . ?
O1 Ca1 O3 119.67(6) . 2_766 ?
O1 Ca1 O5 76.75(5) . . ?
O1 Ca1 O8 78.38(5) . 1_655 ?
O1 Ca1 O9 93.39(7) . . ?
O3 Ca1 Ca2 138.69(4) 2_766 2_656 ?
O3 Ca1 O1W 80.70(4) 2_766 . ?
O3 Ca1 H1WB 64.4(3) 2_766 . ?
O3 Ca1 O5 97.24(5) 2_766 . ?
O3 Ca1 O8 159.31(4) 2_766 1_655 ?
O3 Ca1 O9 88.60(6) 2_766 . ?
O5 Ca1 Ca2 44.08(2) . 2_656 ?
O5 Ca1 O1W 89.44(5) . . ?
O5 Ca1 H1WB 85.3(6) . . ?
O5 Ca1 O8 76.13(4) . 1_655 ?
O8 Ca1 Ca2 44.50(2) 1_655 2_656 ?
O8 Ca1 O1W 79.67(4) 1_655 . ?
O8 Ca1 H1WB 95.3(3) 1_655 . ?
O9 Ca1 Ca2 127.76(5) . 2_656 ?
O9 Ca1 O1W 99.46(6) . . ?
O9 Ca1 H1WB 104.5(6) . . ?
O9 Ca1 O5 170.06(6) . . ?
O9 Ca1 O8 101.00(5) . 1_655 ?
O1 Ca2 C1 25.43(4) 2_656 2_656 ?
O1 Ca2 C24 80.16(5) 2_656 2_656 ?
O1 Ca2 C28 78.72(5) 2_656 2_556 ?
O2 Ca2 O1 50.25(4) 2_656 2_656 ?
O2 Ca2 O5 113.31(5) 2_656 2_656 ?
O2 Ca2 O6 102.11(6) 2_656 2_656 ?
O2 Ca2 O7 87.69(6) 2_656 2_556 ?
O2 Ca2 O8 102.15(6) 2_656 2_556 ?
O2 Ca2 C1 24.83(5) 2_656 2_656 ?
O2 Ca2 C24 112.13(6) 2_656 2_656 ?
O2 Ca2 C28 92.47(6) 2_656 2_556 ?
O5 Ca2 O1 67.39(4) 2_656 2_656 ?
O5 Ca2 O7 121.88(3) 2_656 2_556 ?
O5 Ca2 O8 71.11(3) 2_656 2_556 ?
O5 Ca2 C1 90.47(5) 2_656 2_656 ?
O5 Ca2 C24 26.90(3) 2_656 2_656 ?
O5 Ca2 C28 96.91(3) 2_656 2_556 ?
O6 Ca2 O1 90.53(6) 2_656 2_656 ?
O6 Ca2 O5 53.21(3) 2_656 2_656 ?
O6 Ca2 O7 170.14(5) 2_656 2_556 ?
O6 Ca2 O8 124.23(3) 2_656 2_556 ?
O6 Ca2 C1 96.62(6) 2_656 2_656 ?
O6 Ca2 C24 26.53(4) 2_656 2_656 ?
O6 Ca2 C28 149.95(4) 2_656 2_556 ?
O7 Ca2 O1 94.98(5) 2_556 2_656 ?
O7 Ca2 O1 131.51(4) . 2_656 ?
O7 Ca2 O2 81.43(5) . 2_656 ?
O7 Ca2 O5 154.98(4) . 2_656 ?
O7 Ca2 O6 105.32(4) . 2_656 ?
O7 Ca2 O7 77.00(3) . 2_556 ?
O7 Ca2 O8 127.48(3) . 2_556 ?
O7 Ca2 C1 106.21(5) . 2_656 ?
O7 Ca2 C1 91.83(5) 2_556 2_656 ?
O7 Ca2 C24 147.20(4) 2_556 2_656 ?
O7 Ca2 C24 129.89(4) . 2_656 ?
O7 Ca2 C28 25.75(3) 2_556 2_556 ?
O7 Ca2 C28 102.73(3) . 2_556 ?
O7 Ca2 O10 82.29(11) . . ?
O7 Ca2 O10B 77.63(11) . . ?
O8 Ca2 O1 68.97(4) 2_556 2_656 ?
O8 Ca2 O7 51.21(3) 2_556 2_556 ?
O8 Ca2 C1 85.80(5) 2_556 2_656 ?
O8 Ca2 C24 97.72(4) 2_556 2_656 ?
O8 Ca2 C28 25.80(3) 2_556 2_556 ?
C24 Ca2 C1 96.41(5) 2_656 2_656 ?
C24 Ca2 C28 123.43(4) 2_656 2_556 ?
C28 Ca2 C1 85.65(5) 2_556 2_656 ?
O10 Ca2 O1 146.14(11) . 2_656 ?
O10 Ca2 O2 162.32(11) . 2_656 ?
O10 Ca2 O5 79.80(11) . 2_656 ?
O10 Ca2 O6 75.70(14) . 2_656 ?
O10 Ca2 O7 95.31(14) . 2_556 ?
O10 Ca2 O8 93.20(12) . 2_556 ?
O10 Ca2 C1 169.99(12) . 2_656 ?
O10 Ca2 C24 73.83(13) . 2_656 ?
O10 Ca2 C28 97.78(13) . 2_556 ?
O10B Ca2 C28 84.67(10) . 2_556 ?
Ca1 O1W H1WA 122.8(19) . . ?
Ca1 O1W H1WB 101.8(18) . . ?
H1WA O1W H1WB 113.6(16) . . ?
Ca1 O1 Ca2 90.00(4) . 2_656 ?
C1 O1 Ca1 166.62(16) . . ?
C1 O1 Ca2 86.99(11) . 2_656 ?
C1 O2 Ca2 101.25(11) . 2_656 ?
C5 O3 Ca1 131.87(11) . 2_766 ?
Ca1 O5 Ca2 95.01(3) . 2_656 ?
C24 O5 Ca1 152.62(11) . . ?
C24 O5 Ca2 91.00(8) . 2_656 ?
C24 O6 Ca2 92.83(8) . 2_656 ?
Ca2 O7 Ca2 103.00(3) . 2_556 ?
C28 O7 Ca2 165.36(9) . . ?
C28 O7 Ca2 91.46(7) . 2_556 ?
Ca1 O8 Ca2 94.02(4) 1_455 2_556 ?
C28 O8 Ca1 144.49(10) . 1_455 ?
C28 O8 Ca2 94.92(7) . 2_556 ?
C7 N1 H1 115.1(19) . . ?
C7 N1 C9 123.52(14) . . ?
C9 N1 H1 121.2(19) . . ?
C30 N2 H2 112.3(14) . . ?
C30 N2 C32 120.78(12) . . ?
C32 N2 H2 115.0(14) . . ?
O1 C1 Ca2 67.58(10) . 2_656 ?
O1 C1 C2 118.54(16) . . ?
O2 C1 Ca2 53.92(9) . 2_656 ?
O2 C1 O1 121.48(16) . . ?
O2 C1 C2 119.98(15) . . ?
C2 C1 Ca2 173.55(12) . 2_656 ?
C3 C2 C1 119.89(14) . . ?
C3 C2 C8 120.59(14) . . ?
C8 C2 C1 119.51(14) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.50(13) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.15(13) . . ?
C6 C4 C3 120.04(13) . . ?
C6 C4 C5 119.49(13) . . ?
O3 C5 C4 117.47(14) . . ?
O4 C5 O3 124.63(14) . . ?
O4 C5 C4 117.84(13) . . ?
C4 C6 H6 119.5 . . ?
C4 C6 C7 121.06(14) . . ?
C7 C6 H6 119.5 . . ?
N1 C7 C6 118.65(14) . . ?
N1 C7 C8 122.68(14) . . ?
C8 C7 C6 118.65(13) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 C2 120.13(14) . . ?
C7 C8 H8 119.9 . . ?
N1 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
N1 C9 C10 109.69(13) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C11 C10 C9 121.32(18) . . ?
C11 C10 C23 120.13(15) . . ?
C23 C10 C9 118.55(16) . . ?
C10 C11 C12 123.40(18) . . ?
C10 C11 C16 119.38(19) . . ?
C12 C11 C16 117.2(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 119.0(2) . . ?
C17 C16 C11 119.61(18) . . ?
C17 C16 C15 121.4(2) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.81(17) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 C23 119.4(2) . . ?
C19 C18 C23 119.2(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C10 C23 C18 119.62(18) . . ?
C10 C23 C22 123.13(16) . . ?
C22 C23 C18 117.24(19) . . ?
O5 C24 Ca2 62.10(7) . 2_656 ?
O5 C24 C25 117.43(11) . . ?
O6 C24 Ca2 60.64(7) . 2_656 ?
O6 C24 O5 121.99(12) . . ?
O6 C24 C25 120.55(12) . . ?
C25 C24 Ca2 169.39(11) . 2_656 ?
C26 C25 C24 120.97(11) . . ?
C31 C25 C24 118.24(11) . . ?
C31 C25 C26 120.76(11) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.33(11) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 C28 120.06(11) . . ?
C26 C27 C29 121.21(11) . . ?
C29 C27 C28 118.60(11) . . ?
O7 C28 Ca2 62.79(7) . 2_556 ?
O7 C28 O8 120.80(11) . . ?
O7 C28 C27 120.55(11) . . ?
O8 C28 Ca2 59.28(6) . 2_556 ?
O8 C28 C27 118.63(11) . . ?
C27 C28 Ca2 166.74(9) . 2_556 ?
C27 C29 H29 119.7 . . ?
C27 C29 C30 120.53(11) . . ?
C30 C29 H29 119.7 . . ?
N2 C30 C29 122.92(11) . . ?
N2 C30 C31 119.03(11) . . ?
C29 C30 C31 117.99(11) . . ?
C25 C31 C30 121.15(11) . . ?
C25 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 C33 110.86(13) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C34 C33 C32 120.62(15) . . ?
C34 C33 C46 120.03(14) . . ?
C46 C33 C32 119.34(17) . . ?
C33 C34 C35 123.86(18) . . ?
C33 C34 C39 119.52(16) . . ?
C35 C34 C39 116.6(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(2) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.3(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.1(3) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 119.6(2) . . ?
C40 C39 C34 119.51(18) . . ?
C40 C39 C38 120.9(2) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.70(15) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C42 121.71(16) . . ?
C40 C41 C46 119.67(15) . . ?
C42 C41 C46 118.62(18) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.34(19) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(2) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.37(19) . . ?
C46 C45 H45 119.3 . . ?
C33 C46 C41 119.54(16) . . ?
C33 C46 C45 122.90(15) . . ?
C45 C46 C41 117.56(16) . . ?
C47 O9 Ca1 159.5(2) . . ?
C47B O9 Ca1 133.5(4) . . ?
C47 N3 C49 113.2(5) . . ?
C48 N3 C47 125.3(4) . . ?
C48 N3 C49 120.3(5) . . ?
C47B N3 C49B 106.5(6) . . ?
C48B N3 C47B 132.2(6) . . ?
C48B N3 C49B 120.9(7) . . ?
O9 C47 N3 120.8(3) . . ?
O9 C47 H47 119.6 . . ?
N3 C47 H47 119.6 . . ?
N3 C48 H48A 109.5 . . ?
N3 C48 H48B 109.5 . . ?
N3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 H49A 109.5 . . ?
N3 C49 H49B 109.5 . . ?
N3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C47B N3 119.2(6) . . ?
O9 C47B H47B 120.4 . . ?
N3 C47B H47B 120.4 . . ?
N3 C48B H48D 109.5 . . ?
N3 C48B H48E 109.5 . . ?
N3 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N3 C49B H49D 109.5 . . ?
N3 C49B H49E 109.5 . . ?
N3 C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C50 O10 Ca2 129.5(4) . . ?
C50 N4 C52 110.6(8) . . ?
C51 N4 C50 143.3(12) . . ?
C51 N4 C52 93.2(10) . . ?
O10 C50 H50 107.9 . . ?
N4 C50 O10 144.2(7) . . ?
N4 C50 H50 107.9 . . ?
N4 C51 C52 55.4(8) . . ?
N4 C52 C51 31.4(4) . . ?
C50B O10B Ca2 150.9(5) . . ?
C51B N4B C50B 101.7(5) . . ?
C51B N4B C52B 132.7(9) . . ?
C52B N4B C50B 111.4(8) . . ?
O10B C50B N4B 149.2(8) . . ?
O10B C50B H50B 105.4 . . ?
N4B C50B H50B 105.4 . . ?
N4B C51B H51A 109.5 . . ?
N4B C51B H51B 109.5 . . ?
N4B C51B H51C 109.5 . . ?
H51A C51B H51B 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
N4B C52B H52A 109.5 . . ?
N4B C52B H52B 109.5 . . ?
N4B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 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
Ca1 O1 C1 Ca2 77.2(6) . . . 2_656 ?
Ca1 O1 C1 O2 75.6(6) . . . . ?
Ca1 O1 C1 C2 -105.0(6) . . . . ?
Ca1 O3 C5 O4 30.4(2) 2_766 . . . ?
Ca1 O3 C5 C4 -146.97(12) 2_766 . . . ?
Ca1 O5 C24 Ca2 102.93(19) . . . 2_656 ?
Ca1 O5 C24 O6 92.9(2) . . . . ?
Ca1 O5 C24 C25 -89.0(2) . . . . ?
Ca1 O8 C28 Ca2 -103.99(15) 1_455 . . 2_556 ?
Ca1 O8 C28 O7 -117.20(15) 1_455 . . . ?
Ca1 O8 C28 C27 60.9(2) 1_455 . . . ?
Ca1 O9 C47 N3 -153.0(5) . . . . ?
Ca1 O9 C47B N3 167.2(3) . . . . ?
Ca2 O1 C1 O2 -1.7(2) 2_656 . . . ?
Ca2 O1 C1 C2 177.77(16) 2_656 . . . ?
Ca2 O2 C1 O1 1.9(3) 2_656 . . . ?
Ca2 O2 C1 C2 -177.52(15) 2_656 . . . ?
Ca2 O5 C24 O6 -10.03(18) 2_656 . . . ?
Ca2 O5 C24 C25 168.03(12) 2_656 . . . ?
Ca2 O6 C24 O5 10.17(18) 2_656 . . . ?
Ca2 O6 C24 C25 -167.83(13) 2_656 . . . ?
Ca2 O7 C28 Ca2 -171.2(4) . . . 2_556 ?
Ca2 O7 C28 O8 -158.5(3) . . . . ?
Ca2 O7 C28 O8 12.75(14) 2_556 . . . ?
Ca2 O7 C28 C27 23.5(5) . . . . ?
Ca2 O7 C28 C27 -165.33(11) 2_556 . . . ?
Ca2 O8 C28 O7 -13.20(14) 2_556 . . . ?
Ca2 O8 C28 C27 164.92(10) 2_556 . . . ?
Ca2 C24 C25 C26 -85.8(5) 2_656 . . . ?
Ca2 C24 C25 C31 92.4(5) 2_656 . . . ?
Ca2 O10 C50 N4 160.8(14) . . . . ?
Ca2 O10B C50B N4B 53(2) . . . . ?
O1 C1 C2 C3 1.4(3) . . . . ?
O1 C1 C2 C8 -177.42(19) . . . . ?
O2 C1 C2 C3 -179.2(2) . . . . ?
O2 C1 C2 C8 2.0(3) . . . . ?
O5 C24 C25 C26 -170.51(15) . . . . ?
O5 C24 C25 C31 7.7(2) . . . . ?
O6 C24 C25 C26 7.6(2) . . . . ?
O6 C24 C25 C31 -174.26(16) . . . . ?
N1 C7 C8 C2 -179.6(2) . . . . ?
N1 C9 C10 C11 100.5(2) . . . . ?
N1 C9 C10 C23 -79.4(2) . . . . ?
N2 C30 C31 C25 -177.91(14) . . . . ?
N2 C32 C33 C34 98.65(19) . . . . ?
N2 C32 C33 C46 -81.6(2) . . . . ?
C1 C2 C3 C4 -178.22(16) . . . . ?
C1 C2 C8 C7 179.80(18) . . . . ?
C2 C3 C4 C5 171.61(15) . . . . ?
C2 C3 C4 C6 -1.9(2) . . . . ?
C3 C2 C8 C7 1.0(3) . . . . ?
C3 C4 C5 O3 -1.3(2) . . . . ?
C3 C4 C5 O4 -178.82(14) . . . . ?
C3 C4 C6 C7 1.7(2) . . . . ?
C4 C6 C7 N1 178.37(18) . . . . ?
C4 C6 C7 C8 -0.1(3) . . . . ?
C5 C4 C6 C7 -171.88(15) . . . . ?
C6 C4 C5 O3 172.25(15) . . . . ?
C6 C4 C5 O4 -5.3(2) . . . . ?
C6 C7 C8 C2 -1.2(3) . . . . ?
C7 N1 C9 C10 168.6(2) . . . . ?
C8 C2 C3 C4 0.6(3) . . . . ?
C9 N1 C7 C6 -170.8(2) . . . . ?
C9 N1 C7 C8 7.6(4) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C10 C11 C16 -179.71(15) . . . . ?
C9 C10 C23 C18 -179.18(15) . . . . ?
C9 C10 C23 C22 0.0(2) . . . . ?
C10 C11 C12 C13 180.0(2) . . . . ?
C10 C11 C16 C15 -179.76(19) . . . . ?
C10 C11 C16 C17 -0.7(3) . . . . ?
C11 C10 C23 C18 0.9(2) . . . . ?
C11 C10 C23 C22 -179.85(17) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C11 C16 C17 C18 0.0(3) . . . . ?
C12 C11 C16 C15 0.0(3) . . . . ?
C12 C11 C16 C17 179.12(19) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C14 C15 C16 C17 -179.0(3) . . . . ?
C15 C16 C17 C18 179.1(2) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
C16 C17 C18 C19 -178.3(2) . . . . ?
C16 C17 C18 C23 1.1(3) . . . . ?
C17 C18 C19 C20 179.3(2) . . . . ?
C17 C18 C23 C10 -1.6(3) . . . . ?
C17 C18 C23 C22 179.17(18) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C19 C18 C23 C10 177.80(19) . . . . ?
C19 C18 C23 C22 -1.5(3) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C21 C22 C23 C10 -177.2(2) . . . . ?
C21 C22 C23 C18 2.0(3) . . . . ?
C23 C10 C11 C12 -179.60(17) . . . . ?
C23 C10 C11 C16 0.2(2) . . . . ?
C23 C18 C19 C20 -0.1(4) . . . . ?
C24 C25 C26 C27 178.42(13) . . . . ?
C24 C25 C31 C30 -177.31(14) . . . . ?
C25 C26 C27 C28 174.41(13) . . . . ?
C25 C26 C27 C29 -1.5(2) . . . . ?
C26 C25 C31 C30 0.9(2) . . . . ?
C26 C27 C28 Ca2 -84.6(4) . . . 2_556 ?
C26 C27 C28 O7 16.4(2) . . . . ?
C26 C27 C28 O8 -161.76(14) . . . . ?
C26 C27 C29 C30 1.6(2) . . . . ?
C27 C29 C30 N2 176.56(14) . . . . ?
C27 C29 C30 C31 -0.5(2) . . . . ?
C28 C27 C29 C30 -174.36(13) . . . . ?
C29 C27 C28 Ca2 91.5(4) . . . 2_556 ?
C29 C27 C28 O7 -167.58(13) . . . . ?
C29 C27 C28 O8 14.3(2) . . . . ?
C29 C30 C31 C25 -0.8(2) . . . . ?
C30 N2 C32 C33 -172.63(15) . . . . ?
C31 C25 C26 C27 0.3(2) . . . . ?
C32 N2 C30 C29 28.8(2) . . . . ?
C32 N2 C30 C31 -154.25(16) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C32 C33 C34 C39 178.78(15) . . . . ?
C32 C33 C46 C41 -177.93(14) . . . . ?
C32 C33 C46 C45 1.8(2) . . . . ?
C33 C34 C35 C36 179.7(2) . . . . ?
C33 C34 C39 C38 -179.75(17) . . . . ?
C33 C34 C39 C40 -0.7(2) . . . . ?
C34 C33 C46 C41 1.8(2) . . . . ?
C34 C33 C46 C45 -178.40(16) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C34 C39 C40 C41 1.5(3) . . . . ?
C35 C34 C39 C38 -0.1(3) . . . . ?
C35 C34 C39 C40 178.97(18) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C38 C39 C34 -0.1(3) . . . . ?
C37 C38 C39 C40 -179.2(2) . . . . ?
C38 C39 C40 C41 -179.44(18) . . . . ?
C39 C34 C35 C36 0.1(3) . . . . ?
C39 C40 C41 C42 179.17(17) . . . . ?
C39 C40 C41 C46 -0.7(3) . . . . ?
C40 C41 C42 C43 -179.75(19) . . . . ?
C40 C41 C46 C33 -1.0(2) . . . . ?
C40 C41 C46 C45 179.18(16) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C41 C46 C33 179.14(15) . . . . ?
C42 C41 C46 C45 -0.6(2) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 -0.6(3) . . . . ?
C44 C45 C46 C33 -178.86(18) . . . . ?
C44 C45 C46 C41 0.9(3) . . . . ?
C46 C33 C34 C35 179.40(17) . . . . ?
C46 C33 C34 C39 -1.0(2) . . . . ?
C46 C41 C42 C43 0.1(3) . . . . ?
C48 N3 C47 O9 4.8(8) . . . . ?
C49 N3 C47 O9 172.5(6) . . . . ?
C48B N3 C47B O9 1.4(13) . . . . ?
C49B N3 C47B O9 174.2(10) . . . . ?
C50 N4 C51 C52 -132(3) . . . . ?
C50 N4 C52 C51 151.5(17) . . . . ?
C51 N4 C50 O10 146(2) . . . . ?
C52 N4 C50 O10 19(2) . . . . ?
C51B N4B C50B O10B -44.7(18) . . . . ?
C52B N4B C50B O10B 169.8(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ca-SMOF-2
_database_code_depnum_ccdc_archive 'CCDC 1949395'
loop_
_audit_author_name
_audit_author_address
'Lu Jian'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2019-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Ca2(L2)2(DMF)2]n,0.5nH2O'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H44 Ca2 N4 O10, 0.5(H2 O)'
_chemical_formula_sum            'C56 H45 Ca2 N4 O10.50'
_chemical_formula_weight         1022.12
_chemical_melting_point          'not measured'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9576(3)
_cell_length_b                   13.2038(3)
_cell_length_c                   37.1629(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.879(3)
_cell_angle_gamma                90
_cell_volume                     4879.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6960
_cell_measurement_theta_min      1.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            43938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.086
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9016
_reflns_number_total             12492
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         12492
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+8.3255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O10-C54 = O10-C54B
 1.25 with sigma of 0.01
 N4-C54 = N4-C55 = N4-C56 = N4B-C54B = N4B-C55B = N4B-C56B
 1.42 with sigma of 0.02
 C54-C55 \\sim C54-C56 \\sim C54B-C55B \\sim C54B-C56B \\sim C55-C56 \\sim
C55B-C56B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N4 \\sim C54 \\sim C55 \\sim C56 \\sim N4B \\sim C54B \\sim C55B \\sim C56B:
within 3.8A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(N4B)=Sof(C54B)=Sof(H54B)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=
 Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(1)
 Sof(N4)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(1)
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
5.a Riding coordinates:
 N2(H2)
5.b Free rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C34(H34A,H34B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C6(H6), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C28(H28), C31(H31), C33(H33),
  C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
 C46(H46), C47(H47), C51(H51), C54(H54), C54B(H54B)
5.e Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C55B(H55D,H55E,H55F), C56B(H56D,H56E,H56F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51161(5) 0.02373(3) 0.21766(2) 0.01495(11) Uani 1 1 d . . . . .
Ca2 Ca 0.53743(5) 0.28852(3) 0.22447(2) 0.01591(11) Uani 1 1 d . . . . .
O1 O 0.37077(17) 0.17358(12) 0.23548(5) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.27032(18) 0.02963(13) 0.21971(6) 0.0258(4) Uani 1 1 d . . . . .
O3 O -0.23757(17) 0.01592(13) 0.22146(5) 0.0229(4) Uani 1 1 d . . . . .
O4 O -0.33653(16) 0.14914(12) 0.24468(5) 0.0173(4) Uani 1 1 d . . . . .
O5 O 0.50744(19) -0.03025(12) 0.27789(5) 0.0215(4) Uani 1 1 d . . . . .
O6 O 0.57771(19) -0.12007(13) 0.32499(5) 0.0230(4) Uani 1 1 d . . . . .
O7 O 0.51286(18) 0.34175(12) 0.28418(5) 0.0199(4) Uani 1 1 d . . . . .
O8 O 0.52587(19) 0.41960(12) 0.33685(5) 0.0226(4) Uani 1 1 d . . . . .
O9 O 0.74200(19) 0.33216(15) 0.20072(6) 0.0298(5) Uani 1 1 d . . . . .
N1 N 0.0272(2) 0.35282(17) 0.30964(7) 0.0268(5) Uani 1 1 d . . . . .
H1 H 0.094565 0.393692 0.310225 0.032 Uiso 1 1 calc R . . . .
N2 N 0.7194(3) 0.13475(17) 0.42047(7) 0.0337(6) Uani 1 1 d . . . . .
H2 H 0.773517 0.084013 0.422016 0.040 Uiso 1 1 d R . . . .
N3 N 0.9637(2) 0.34547(17) 0.19036(6) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.2677(2) 0.11705(18) 0.23318(7) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.1402(2) 0.15464(18) 0.24798(7) 0.0186(5) Uani 1 1 d . . . . .
C3 C 0.0194(2) 0.10620(18) 0.23828(7) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.018324 0.050391 0.223005 0.022 Uiso 1 1 calc R . . . .
C4 C -0.0991(2) 0.14193(17) 0.25160(7) 0.0175(5) Uani 1 1 d . . . . .
C5 C -0.2320(2) 0.09889(18) 0.23837(7) 0.0178(5) Uani 1 1 d . . . . .
C6 C -0.0969(3) 0.22348(18) 0.27559(7) 0.0196(5) Uani 1 1 d . . . . .
H6 H -0.176739 0.245598 0.284926 0.024 Uiso 1 1 calc R . . . .
C7 C 0.0236(3) 0.27219(18) 0.28572(7) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.1426(2) 0.23723(18) 0.27117(7) 0.0192(5) Uani 1 1 d . . . . .
H8 H 0.223654 0.269630 0.277102 0.023 Uiso 1 1 calc R . . . .
C9 C -0.0809(3) 0.3691(2) 0.33368(8) 0.0259(6) Uani 1 1 d . . . . .
H9A H -0.117006 0.303976 0.340409 0.031 Uiso 1 1 calc R . . . .
H9B H -0.152398 0.406438 0.320904 0.031 Uiso 1 1 calc R . . . .
C10 C -0.0380(3) 0.4263(2) 0.36741(8) 0.0269(6) Uani 1 1 d . . . . .
C11 C -0.1090(3) 0.5132(2) 0.37637(9) 0.0346(7) Uani 1 1 d . . . . .
H11 H -0.178432 0.536137 0.360796 0.042 Uiso 1 1 calc R . . . .
C12 C -0.0782(4) 0.5660(2) 0.40794(10) 0.0418(8) Uani 1 1 d . . . . .
H12 H -0.127177 0.623758 0.413053 0.050 Uiso 1 1 calc R . . . .
C13 C 0.0245(3) 0.5342(2) 0.43216(9) 0.0355(7) Uani 1 1 d . . . . .
C14 C 0.0608(4) 0.5876(3) 0.46525(10) 0.0455(9) Uani 1 1 d . . . . .
H14 H 0.013612 0.645549 0.471087 0.055 Uiso 1 1 calc R . . . .
C15 C 0.1617(4) 0.5547(3) 0.48770(9) 0.0473(9) Uani 1 1 d . . . . .
H15 H 0.181745 0.590339 0.508887 0.057 Uiso 1 1 calc R . . . .
C16 C 0.2391(4) 0.4668(3) 0.48002(9) 0.0436(8) Uani 1 1 d . . . . .
C17 C 0.3453(4) 0.4312(3) 0.50301(10) 0.0564(11) Uani 1 1 d . . . . .
H17 H 0.365868 0.464505 0.524632 0.068 Uiso 1 1 calc R . . . .
C18 C 0.4198(4) 0.3471(3) 0.49392(12) 0.0598(11) Uani 1 1 d . . . . .
H18 H 0.490238 0.325046 0.509366 0.072 Uiso 1 1 calc R . . . .
C19 C 0.3905(4) 0.2961(3) 0.46231(11) 0.0526(10) Uani 1 1 d . . . . .
H19 H 0.441771 0.240105 0.456492 0.063 Uiso 1 1 calc R . . . .
C20 C 0.2847(3) 0.3272(3) 0.43875(9) 0.0393(8) Uani 1 1 d . . . . .
C21 C 0.2494(3) 0.2740(2) 0.40642(10) 0.0384(7) Uani 1 1 d . . . . .
H21 H 0.300062 0.217841 0.400426 0.046 Uiso 1 1 calc R . . . .
C22 C 0.1451(3) 0.3021(2) 0.38411(9) 0.0325(7) Uani 1 1 d . . . . .
H22 H 0.123478 0.263522 0.363701 0.039 Uiso 1 1 calc R . . . .
C23 C 0.0661(3) 0.3912(2) 0.39133(8) 0.0279(6) Uani 1 1 d . . . . .
C24 C 0.2072(3) 0.4135(2) 0.44760(9) 0.0356(7) Uani 1 1 d . . . . .
C25 C 0.0985(3) 0.4457(2) 0.42373(8) 0.0314(6) Uani 1 1 d . . . . .
C26 C 0.5541(2) -0.03619(17) 0.31012(7) 0.0180(5) Uani 1 1 d . . . . .
C27 C 0.5782(3) 0.05935(17) 0.33122(7) 0.0187(5) Uani 1 1 d . . . . .
C28 C 0.5400(2) 0.15234(18) 0.31634(7) 0.0175(5) Uani 1 1 d . . . . .
H28 H 0.497422 0.155345 0.293507 0.021 Uiso 1 1 calc R . . . .
C29 C 0.5658(2) 0.24065(17) 0.33581(7) 0.0176(5) Uani 1 1 d . . . . .
C30 C 0.5323(2) 0.34033(18) 0.31820(7) 0.0182(5) Uani 1 1 d . . . . .
C31 C 0.6265(3) 0.23711(18) 0.37027(7) 0.0218(5) Uani 1 1 d . . . . .
H31 H 0.642162 0.296629 0.383195 0.026 Uiso 1 1 calc R . . . .
C32 C 0.6642(3) 0.14368(19) 0.38548(8) 0.0245(6) Uani 1 1 d . . . . .
C33 C 0.6393(3) 0.05559(18) 0.36518(7) 0.0232(6) Uani 1 1 d . . . . .
H33 H 0.664687 -0.006827 0.374918 0.028 Uiso 1 1 calc R . . . .
C34 C 0.7797(3) 0.2217(2) 0.43932(8) 0.0330(7) Uani 1 1 d . . . . .
H34A H 0.709545 0.266181 0.447301 0.040 Uiso 1 1 calc R . . . .
H34B H 0.834289 0.259612 0.423124 0.040 Uiso 1 1 calc R . . . .
C35 C 0.8659(3) 0.1859(2) 0.47143(8) 0.0303(6) Uani 1 1 d . . . . .
C36 C 1.0043(3) 0.1971(2) 0.47132(8) 0.0339(7) Uani 1 1 d . . . . .
H36 H 1.042264 0.224548 0.451141 0.041 Uiso 1 1 calc R . . . .
C37 C 1.0876(3) 0.1683(2) 0.50055(9) 0.0345(7) Uani 1 1 d . . . . .
H37 H 1.180003 0.177219 0.499749 0.041 Uiso 1 1 calc R . . . .
C38 C 1.0346(3) 0.1265(2) 0.53097(8) 0.0285(6) Uani 1 1 d . . . . .
C39 C 1.1158(3) 0.0994(2) 0.56252(8) 0.0334(7) Uani 1 1 d . . . . .
H39 H 1.208059 0.110893 0.562889 0.040 Uiso 1 1 calc R . . . .
C40 C 1.0620(3) 0.0579(2) 0.59161(8) 0.0349(7) Uani 1 1 d . . . . .
H40 H 1.117751 0.041612 0.611610 0.042 Uiso 1 1 calc R . . . .
C41 C 0.9212(3) 0.0384(2) 0.59236(8) 0.0313(6) Uani 1 1 d . . . . .
C42 C 0.8632(4) -0.0047(2) 0.62241(9) 0.0370(7) Uani 1 1 d . . . . .
H42 H 0.917719 -0.023962 0.642279 0.044 Uiso 1 1 calc R . . . .
C43 C 0.7263(4) -0.0185(3) 0.62271(10) 0.0440(8) Uani 1 1 d . . . . .
H43 H 0.689012 -0.045127 0.643119 0.053 Uiso 1 1 calc R . . . .
C44 C 0.6440(4) 0.0064(3) 0.59325(10) 0.0453(8) Uani 1 1 d . . . . .
H44 H 0.551902 -0.004689 0.593818 0.054 Uiso 1 1 calc R . . . .
C45 C 0.6969(3) 0.0484(2) 0.56242(9) 0.0346(7) Uani 1 1 d . . . . .
C46 C 0.6142(3) 0.0773(3) 0.53155(9) 0.0385(7) Uani 1 1 d . . . . .
H46 H 0.522023 0.066045 0.531455 0.046 Uiso 1 1 calc R . . . .
C47 C 0.6668(3) 0.1206(2) 0.50262(9) 0.0360(7) Uani 1 1 d . . . . .
H47 H 0.609802 0.138422 0.483050 0.043 Uiso 1 1 calc R . . . .
C48 C 0.8086(3) 0.1400(2) 0.50108(8) 0.0274(6) Uani 1 1 d . . . . .
C49 C 0.8937(3) 0.1104(2) 0.53123(8) 0.0256(6) Uani 1 1 d . . . . .
C50 C 0.8373(3) 0.0656(2) 0.56189(8) 0.0273(6) Uani 1 1 d . . . . .
C51 C 0.8545(3) 0.36992(19) 0.20751(8) 0.0250(6) Uani 1 1 d . . . . .
H51 H 0.862867 0.418239 0.225691 0.030 Uiso 1 1 calc R . . . .
C52 C 1.0929(3) 0.3928(2) 0.19920(9) 0.0327(7) Uani 1 1 d . . . . .
H52A H 1.117255 0.435178 0.179564 0.049 Uiso 1 1 calc GR . . . .
H52B H 1.160047 0.341413 0.203345 0.049 Uiso 1 1 calc GR . . . .
H52C H 1.086756 0.433240 0.220535 0.049 Uiso 1 1 calc GR . . . .
C53 C 0.9569(3) 0.2685(2) 0.16240(9) 0.0352(7) Uani 1 1 d . . . . .
H53A H 0.866893 0.242451 0.159750 0.053 Uiso 1 1 calc GR . . . .
H53B H 1.017681 0.214335 0.168950 0.053 Uiso 1 1 calc GR . . . .
H53C H 0.981570 0.297688 0.140020 0.053 Uiso 1 1 calc GR . . . .
O10 O 0.53665(19) 0.16038(13) 0.17446(5) 0.0231(4) Uani 1 1 d D . . . .
N4 N 0.6328(6) 0.1465(3) 0.12165(13) 0.0350(12) Uani 0.615(6) 1 d D U P A 1
C54 C 0.5555(6) 0.1919(4) 0.14432(12) 0.0285(12) Uani 0.615(6) 1 d D U P A 1
H54 H 0.512626 0.251505 0.136937 0.034 Uiso 0.615(6) 1 calc R . P A 1
C55 C 0.7149(6) 0.0598(4) 0.13275(15) 0.0381(14) Uani 0.615(6) 1 d D U P A 1
H55A H 0.717348 0.053746 0.158522 0.057 Uiso 0.615(6) 1 calc GR . P A 1
H55B H 0.804624 0.068962 0.124987 0.057 Uiso 0.615(6) 1 calc GR . P A 1
H55C H 0.677031 -0.000676 0.122074 0.057 Uiso 0.615(6) 1 calc GR . P A 1
C56 C 0.6435(16) 0.1780(14) 0.0849(3) 0.073(4) Uani 0.615(6) 1 d D U P A 1
H56A H 0.617571 0.123049 0.069060 0.110 Uiso 0.615(6) 1 calc GR . P A 1
H56B H 0.734685 0.196967 0.081006 0.110 Uiso 0.615(6) 1 calc GR . P A 1
H56C H 0.585314 0.234807 0.079954 0.110 Uiso 0.615(6) 1 calc GR . P A 1
N4B N 0.5793(7) 0.1861(6) 0.11433(18) 0.0291(16) Uani 0.385(6) 1 d D U P A 2
C54B C 0.6070(7) 0.1524(7) 0.14775(18) 0.0278(18) Uani 0.385(6) 1 d D U P A 2
H54B H 0.688631 0.118989 0.151592 0.033 Uiso 0.385(6) 1 calc R . P A 2
C55B C 0.4509(9) 0.2327(7) 0.1050(2) 0.043(2) Uani 0.385(6) 1 d D U P A 2
H55D H 0.399126 0.188941 0.089055 0.064 Uiso 0.385(6) 1 calc GR . P A 2
H55E H 0.464961 0.296386 0.093374 0.064 Uiso 0.385(6) 1 calc GR . P A 2
H55F H 0.403305 0.243614 0.126540 0.064 Uiso 0.385(6) 1 calc GR . P A 2
C56B C 0.6708(17) 0.1790(16) 0.0861(4) 0.038(3) Uani 0.385(6) 1 d D U P A 2
H56D H 0.756152 0.154840 0.095670 0.057 Uiso 0.385(6) 1 calc GR . P A 2
H56E H 0.681981 0.244599 0.075476 0.057 Uiso 0.385(6) 1 calc GR . P A 2
H56F H 0.635705 0.132757 0.067991 0.057 Uiso 0.385(6) 1 calc GR . P A 2
O1W O 0.5529(6) 0.4731(4) 0.41107(15) 0.0506(13) Uani 0.5 1 d . . P . .
H1WA H 0.489061 0.439390 0.419599 0.076 Uiso 0.5 1 d G . P . .
H1WB H 0.524801 0.531614 0.404932 0.076 Uiso 0.5 1 d G . P . .


_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 Ca2 3.5138(6) . ?
Ca1 O1 2.5326(17) . ?
Ca1 O2 2.4090(18) . ?
Ca1 O3 2.4965(18) 1_655 ?
Ca1 O4 2.4257(17) 1_655 ?
Ca1 O5 2.3513(18) . ?
Ca1 O7 2.4158(17) 2_645 ?
Ca1 O8 2.4613(19) 2_645 ?
Ca1 C1 2.809(2) . ?
Ca1 C5 2.810(2) 1_655 ?
Ca1 C30 2.788(2) 2_645 ?
Ca1 O10 2.4363(18) . ?
Ca2 O1 2.3006(17) . ?
Ca2 O4 2.3306(17) 1_655 ?
Ca2 O5 2.4351(17) 2_655 ?
Ca2 O6 2.4366(19) 2_655 ?
Ca2 O7 2.3524(18) . ?
Ca2 O9 2.3326(19) . ?
Ca2 C26 2.779(2) 2_655 ?
Ca2 O10 2.5128(19) . ?
O1 C1 1.269(3) . ?
O2 C1 1.259(3) . ?
O3 C5 1.263(3) . ?
O4 C5 1.266(3) . ?
O5 C26 1.265(3) . ?
O6 C26 1.255(3) . ?
O7 C30 1.269(3) . ?
O8 C30 1.259(3) . ?
O9 C51 1.241(3) . ?
N1 C7 1.386(3) . ?
N1 C9 1.450(4) . ?
N2 C32 1.391(4) . ?
N2 C34 1.459(4) . ?
N3 C51 1.327(4) . ?
N3 C52 1.453(4) . ?
N3 C53 1.453(4) . ?
C1 C2 1.494(3) . ?
C2 C3 1.394(3) . ?
C2 C8 1.389(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.500(3) . ?
C4 C6 1.397(3) . ?
C6 C7 1.396(3) . ?
C7 C8 1.405(4) . ?
C9 C10 1.507(4) . ?
C10 C11 1.396(4) . ?
C10 C23 1.410(4) . ?
C11 C12 1.386(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.447(5) . ?
C13 C25 1.425(4) . ?
C14 C15 1.345(6) . ?
C15 C16 1.430(6) . ?
C16 C17 1.407(5) . ?
C16 C24 1.418(5) . ?
C17 C18 1.387(6) . ?
C18 C19 1.373(6) . ?
C19 C20 1.398(5) . ?
C20 C21 1.421(5) . ?
C20 C24 1.424(5) . ?
C21 C22 1.348(4) . ?
C22 C23 1.448(4) . ?
C23 C25 1.426(4) . ?
C24 C25 1.429(4) . ?
C26 C27 1.498(3) . ?
C27 C28 1.392(3) . ?
C27 C33 1.374(4) . ?
C28 C29 1.389(3) . ?
C29 C30 1.500(3) . ?
C29 C31 1.389(4) . ?
C31 C32 1.400(3) . ?
C32 C33 1.402(4) . ?
C34 C35 1.511(4) . ?
C35 C36 1.386(5) . ?
C35 C48 1.404(4) . ?
C36 C37 1.386(4) . ?
C37 C38 1.386(4) . ?
C38 C39 1.436(4) . ?
C38 C49 1.420(4) . ?
C39 C40 1.347(5) . ?
C40 C41 1.428(5) . ?
C41 C42 1.403(4) . ?
C41 C50 1.419(4) . ?
C42 C43 1.376(5) . ?
C43 C44 1.374(5) . ?
C44 C45 1.399(5) . ?
C45 C46 1.430(5) . ?
C45 C50 1.418(4) . ?
C46 C47 1.346(5) . ?
C47 C48 1.439(4) . ?
C48 C49 1.425(4) . ?
C49 C50 1.424(4) . ?
O10 C54 1.218(5) . ?
O10 C54B 1.248(7) . ?
N4 C54 1.314(7) . ?
N4 C55 1.456(7) . ?
N4 C56 1.438(10) . ?
N4B C54B 1.335(9) . ?
N4B C55B 1.445(10) . ?
N4B C56B 1.428(11) . ?

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 Ca2 40.83(4) . . ?
O1 Ca1 C1 26.84(6) . . ?
O1 Ca1 C5 99.20(6) . 1_655 ?
O1 Ca1 C30 136.72(7) . 2_645 ?
O2 Ca1 Ca2 92.01(4) . . ?
O2 Ca1 O1 53.14(6) . . ?
O2 Ca1 O3 174.93(7) . 1_655 ?
O2 Ca1 O4 124.53(6) . 1_655 ?
O2 Ca1 O7 86.20(6) . 2_645 ?
O2 Ca1 O8 86.20(7) . 2_645 ?
O2 Ca1 C1 26.53(6) . . ?
O2 Ca1 C5 150.90(7) . 1_655 ?
O2 Ca1 C30 84.87(7) . 2_645 ?
O2 Ca1 O10 97.59(7) . . ?
O3 Ca1 Ca2 88.15(4) 1_655 . ?
O3 Ca1 O1 125.67(6) 1_655 . ?
O3 Ca1 C1 151.57(7) 1_655 . ?
O3 Ca1 C5 26.70(6) 1_655 1_655 ?
O3 Ca1 C30 97.09(7) 1_655 2_645 ?
O4 Ca1 Ca2 41.34(4) 1_655 . ?
O4 Ca1 O1 72.56(6) 1_655 . ?
O4 Ca1 O3 53.40(5) 1_655 1_655 ?
O4 Ca1 O8 141.97(6) 1_655 2_645 ?
O4 Ca1 C1 98.23(6) 1_655 . ?
O4 Ca1 C5 26.71(6) 1_655 1_655 ?
O4 Ca1 C30 150.49(7) 1_655 2_645 ?
O4 Ca1 O10 71.64(6) 1_655 . ?
O5 Ca1 Ca2 103.76(4) . . ?
O5 Ca1 O1 87.22(6) . . ?
O5 Ca1 O2 85.09(7) . . ?
O5 Ca1 O3 89.95(7) . 1_655 ?
O5 Ca1 O4 81.57(6) . 1_655 ?
O5 Ca1 O7 73.68(6) . 2_645 ?
O5 Ca1 O8 127.23(6) . 2_645 ?
O5 Ca1 C1 83.15(7) . . ?
O5 Ca1 C5 84.58(7) . 1_655 ?
O5 Ca1 C30 100.48(7) . 2_645 ?
O5 Ca1 O10 149.21(6) . . ?
O7 Ca1 Ca2 176.98(5) 2_645 . ?
O7 Ca1 O1 136.73(6) 2_645 . ?
O7 Ca1 O3 93.43(6) 2_645 1_655 ?
O7 Ca1 O4 138.65(6) 2_645 1_655 ?
O7 Ca1 O8 53.85(6) 2_645 2_645 ?
O7 Ca1 C1 110.80(7) 2_645 . ?
O7 Ca1 C5 116.62(7) 2_645 1_655 ?
O7 Ca1 C30 27.04(7) 2_645 2_645 ?
O7 Ca1 O10 137.00(6) 2_645 . ?
O8 Ca1 Ca2 128.50(4) 2_645 . ?
O8 Ca1 O1 126.05(6) 2_645 . ?
O8 Ca1 O3 97.66(6) 2_645 1_655 ?
O8 Ca1 C1 108.48(7) 2_645 . ?
O8 Ca1 C5 121.39(7) 2_645 1_655 ?
O8 Ca1 C30 26.83(7) 2_645 2_645 ?
C1 Ca1 Ca2 67.03(5) . . ?
C1 Ca1 C5 124.88(7) . 1_655 ?
C5 Ca1 Ca2 64.33(5) 1_655 . ?
C30 Ca1 Ca2 155.20(6) 2_645 . ?
C30 Ca1 C1 111.27(7) 2_645 . ?
C30 Ca1 C5 123.78(7) 2_645 1_655 ?
O10 Ca1 Ca2 45.65(4) . . ?
O10 Ca1 O1 70.73(6) . . ?
O10 Ca1 O3 86.14(6) . 1_655 ?
O10 Ca1 O8 83.54(6) . 2_645 ?
O10 Ca1 C1 85.90(7) . . ?
O10 Ca1 C5 78.31(7) . 1_655 ?
O10 Ca1 C30 110.30(7) . 2_645 ?
Ca1 Ca2 Ca1 146.911(16) . 2_655 ?
O1 Ca2 Ca1 46.03(4) . . ?
O1 Ca2 Ca1 108.79(5) . 2_655 ?
O1 Ca2 O4 78.66(6) . 1_655 ?
O1 Ca2 O5 121.46(6) . 2_655 ?
O1 Ca2 O6 98.32(6) . 2_655 ?
O1 Ca2 O7 85.36(6) . . ?
O1 Ca2 O9 151.85(7) . . ?
O1 Ca2 C26 114.14(7) . 2_655 ?
O1 Ca2 O10 73.26(6) . . ?
O4 Ca2 Ca1 43.43(4) 1_655 . ?
O4 Ca2 Ca1 122.82(5) 1_655 2_655 ?
O4 Ca2 O5 151.94(6) 1_655 2_655 ?
O4 Ca2 O6 149.28(6) 1_655 2_655 ?
O4 Ca2 O7 90.67(6) 1_655 . ?
O4 Ca2 O9 81.41(7) 1_655 . ?
O4 Ca2 C26 164.92(7) 1_655 2_655 ?
O4 Ca2 O10 71.84(6) 1_655 . ?
O5 Ca2 Ca1 36.25(4) 2_655 2_655 ?
O5 Ca2 Ca1 164.27(5) 2_655 . ?
O5 Ca2 O6 53.66(6) 2_655 2_655 ?
O5 Ca2 C26 27.06(7) 2_655 2_655 ?
O5 Ca2 O10 129.89(6) 2_655 . ?
O6 Ca2 Ca1 87.32(4) 2_655 2_655 ?
O6 Ca2 Ca1 114.12(4) 2_655 . ?
O6 Ca2 C26 26.82(6) 2_655 2_655 ?
O6 Ca2 O10 77.99(6) 2_655 . ?
O7 Ca2 Ca1 110.76(4) . . ?
O7 Ca2 Ca1 37.27(4) . 2_655 ?
O7 Ca2 O5 73.31(6) . 2_655 ?
O7 Ca2 O6 119.75(6) . 2_655 ?
O7 Ca2 C26 98.06(7) . 2_655 ?
O7 Ca2 O10 154.46(6) . . ?
O9 Ca2 Ca1 106.30(5) . . ?
O9 Ca2 Ca1 98.67(5) . 2_655 ?
O9 Ca2 O5 84.59(7) . 2_655 ?
O9 Ca2 O6 88.80(7) . 2_655 ?
O9 Ca2 O7 114.66(7) . . ?
O9 Ca2 C26 83.77(7) . 2_655 ?
O9 Ca2 O10 81.77(7) . . ?
C26 Ca2 Ca1 140.75(5) 2_655 . ?
C26 Ca2 Ca1 62.31(5) 2_655 2_655 ?
O10 Ca2 Ca1 165.30(5) . 2_655 ?
O10 Ca2 Ca1 43.90(4) . . ?
O10 Ca2 C26 103.30(7) . 2_655 ?
Ca2 O1 Ca1 93.15(6) . . ?
C1 O1 Ca1 88.82(14) . . ?
C1 O1 Ca2 164.70(17) . . ?
C1 O2 Ca1 94.76(15) . . ?
C5 O3 Ca1 90.63(14) . 1_455 ?
Ca2 O4 Ca1 95.23(6) 1_455 1_455 ?
C5 O4 Ca1 93.82(14) . 1_455 ?
C5 O4 Ca2 142.05(16) . 1_455 ?
Ca1 O5 Ca2 106.00(7) . 2_645 ?
C26 O5 Ca1 153.74(16) . . ?
C26 O5 Ca2 91.78(14) . 2_645 ?
C26 O6 Ca2 91.97(15) . 2_645 ?
Ca2 O7 Ca1 106.59(7) . 2_655 ?
C30 O7 Ca1 93.04(14) . 2_655 ?
C30 O7 Ca2 156.54(16) . . ?
C30 O8 Ca1 91.21(15) . 2_655 ?
C51 O9 Ca2 145.0(2) . . ?
C7 N1 C9 120.9(2) . . ?
C32 N2 C34 121.1(2) . . ?
C51 N3 C52 121.6(2) . . ?
C51 N3 C53 120.2(2) . . ?
C53 N3 C52 118.2(2) . . ?
O1 C1 Ca1 64.34(13) . . ?
O1 C1 C2 118.6(2) . . ?
O2 C1 Ca1 58.71(13) . . ?
O2 C1 O1 122.2(2) . . ?
O2 C1 C2 119.1(2) . . ?
C2 C1 Ca1 168.83(18) . . ?
C3 C2 C1 119.4(2) . . ?
C8 C2 C1 120.0(2) . . ?
C8 C2 C3 120.6(2) . . ?
C4 C3 C2 119.4(2) . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 C6 120.3(2) . . ?
C6 C4 C5 119.1(2) . . ?
O3 C5 Ca1 62.67(12) . 1_455 ?
O3 C5 O4 122.1(2) . . ?
O3 C5 C4 120.5(2) . . ?
O4 C5 Ca1 59.46(12) . 1_455 ?
O4 C5 C4 117.4(2) . . ?
C4 C5 Ca1 176.20(18) . 1_455 ?
C7 C6 C4 120.8(2) . . ?
N1 C7 C6 121.4(2) . . ?
N1 C7 C8 120.2(2) . . ?
C6 C7 C8 118.4(2) . . ?
C2 C8 C7 120.5(2) . . ?
N1 C9 C10 113.5(2) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 C23 119.0(3) . . ?
C23 C10 C9 121.9(2) . . ?
C12 C11 C10 121.5(3) . . ?
C11 C12 C13 121.3(3) . . ?
C12 C13 C14 123.2(3) . . ?
C12 C13 C25 118.4(3) . . ?
C25 C13 C14 118.4(3) . . ?
C15 C14 C13 121.2(3) . . ?
C14 C15 C16 122.1(3) . . ?
C17 C16 C15 123.1(3) . . ?
C17 C16 C24 118.6(4) . . ?
C24 C16 C15 118.2(3) . . ?
C18 C17 C16 121.0(4) . . ?
C19 C18 C17 120.5(4) . . ?
C18 C19 C20 120.9(4) . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 C24 119.4(3) . . ?
C21 C20 C24 118.5(3) . . ?
C22 C21 C20 122.3(3) . . ?
C21 C22 C23 121.3(3) . . ?
C10 C23 C22 122.7(3) . . ?
C10 C23 C25 119.6(3) . . ?
C25 C23 C22 117.7(3) . . ?
C16 C24 C20 119.5(3) . . ?
C16 C24 C25 120.7(3) . . ?
C20 C24 C25 119.8(3) . . ?
C13 C25 C23 120.1(3) . . ?
C13 C25 C24 119.4(3) . . ?
C23 C25 C24 120.4(3) . . ?
O5 C26 Ca2 61.15(12) . 2_645 ?
O5 C26 C27 119.0(2) . . ?
O6 C26 Ca2 61.21(13) . 2_645 ?
O6 C26 O5 121.6(2) . . ?
O6 C26 C27 119.4(2) . . ?
C27 C26 Ca2 169.60(18) . 2_645 ?
C28 C27 C26 120.1(2) . . ?
C33 C27 C26 120.1(2) . . ?
C33 C27 C28 119.8(2) . . ?
C29 C28 C27 119.6(2) . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 C31 120.8(2) . . ?
C31 C29 C30 120.6(2) . . ?
O7 C30 Ca1 59.92(12) . 2_655 ?
O7 C30 C29 117.8(2) . . ?
O8 C30 Ca1 61.96(13) . 2_655 ?
O8 C30 O7 121.8(2) . . ?
O8 C30 C29 120.4(2) . . ?
C29 C30 Ca1 175.41(18) . 2_655 ?
C29 C31 C32 119.8(2) . . ?
N2 C32 C31 122.5(2) . . ?
N2 C32 C33 118.9(2) . . ?
C31 C32 C33 118.5(2) . . ?
C27 C33 C32 121.5(2) . . ?
N2 C34 C35 109.7(2) . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 C48 119.5(3) . . ?
C48 C35 C34 121.2(3) . . ?
C37 C36 C35 121.6(3) . . ?
C36 C37 C38 120.8(3) . . ?
C37 C38 C39 122.9(3) . . ?
C37 C38 C49 118.8(3) . . ?
C49 C38 C39 118.3(3) . . ?
C40 C39 C38 121.7(3) . . ?
C39 C40 C41 121.3(3) . . ?
C42 C41 C40 122.2(3) . . ?
C42 C41 C50 119.3(3) . . ?
C50 C41 C40 118.5(3) . . ?
C43 C42 C41 120.5(3) . . ?
C44 C43 C42 120.9(3) . . ?
C43 C44 C45 120.9(3) . . ?
C44 C45 C46 122.5(3) . . ?
C44 C45 C50 119.1(3) . . ?
C50 C45 C46 118.3(3) . . ?
C47 C46 C45 121.5(3) . . ?
C46 C47 C48 121.9(3) . . ?
C35 C48 C47 123.1(3) . . ?
C35 C48 C49 119.1(3) . . ?
C49 C48 C47 117.8(3) . . ?
C38 C49 C48 120.2(3) . . ?
C38 C49 C50 119.8(3) . . ?
C50 C49 C48 120.0(3) . . ?
C41 C50 C49 120.3(3) . . ?
C45 C50 C41 119.3(3) . . ?
C45 C50 C49 120.4(3) . . ?
O9 C51 N3 123.9(3) . . ?
Ca1 O10 Ca2 90.45(6) . . ?
C54 O10 Ca1 152.2(3) . . ?
C54 O10 Ca2 117.1(2) . . ?
C54B O10 Ca1 122.8(4) . . ?
C54B O10 Ca2 131.6(4) . . ?
C54 N4 C55 121.1(5) . . ?
C54 N4 C56 123.5(7) . . ?
C56 N4 C55 115.4(6) . . ?
O10 C54 N4 123.8(5) . . ?
C54B N4B C55B 120.2(7) . . ?
C54B N4B C56B 123.6(9) . . ?
C56B N4B C55B 116.2(8) . . ?
O10 C54B N4B 127.9(7) . . ?

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 -10.2(3) . . . . ?
Ca1 O1 C1 C2 167.9(2) . . . . ?
Ca1 O2 C1 O1 10.8(3) . . . . ?
Ca1 O2 C1 C2 -167.3(2) . . . . ?
Ca1 O3 C5 O4 -2.8(3) 1_455 . . . ?
Ca1 O3 C5 C4 177.6(2) 1_455 . . . ?
Ca1 O4 C5 O3 2.9(3) 1_455 . . . ?
Ca1 O4 C5 C4 -177.5(2) 1_455 . . . ?
Ca1 O5 C26 Ca2 -133.3(4) . . . 2_645 ?
Ca1 O5 C26 O6 -123.0(3) . . . . ?
Ca1 O5 C26 C27 58.6(5) . . . . ?
Ca1 O7 C30 O8 3.5(3) 2_655 . . . ?
Ca1 O7 C30 C29 -175.43(19) 2_655 . . . ?
Ca1 O8 C30 O7 -3.5(2) 2_655 . . . ?
Ca1 O8 C30 C29 175.5(2) 2_655 . . . ?
Ca1 C1 C2 C3 -92.8(9) . . . . ?
Ca1 C1 C2 C8 87.3(9) . . . . ?
Ca1 O10 C54 N4 -33.3(11) . . . . ?
Ca1 O10 C54B N4B 139.4(8) . . . . ?
Ca2 O1 C1 Ca1 97.6(6) . . . . ?
Ca2 O1 C1 O2 87.4(6) . . . . ?
Ca2 O1 C1 C2 -94.5(6) . . . . ?
Ca2 O4 C5 Ca1 -103.6(2) 1_455 . . 1_455 ?
Ca2 O4 C5 O3 -100.7(3) 1_455 . . . ?
Ca2 O4 C5 C4 78.9(3) 1_455 . . . ?
Ca2 O5 C26 O6 10.3(3) 2_645 . . . ?
Ca2 O5 C26 C27 -168.1(2) 2_645 . . . ?
Ca2 O6 C26 O5 -10.3(3) 2_645 . . . ?
Ca2 O6 C26 C27 168.1(2) 2_645 . . . ?
Ca2 O7 C30 Ca1 147.2(4) . . . 2_655 ?
Ca2 O7 C30 O8 150.8(3) . . . . ?
Ca2 O7 C30 C29 -28.2(5) . . . . ?
Ca2 O9 C51 N3 151.1(2) . . . . ?
Ca2 C26 C27 C28 -83.1(10) 2_645 . . . ?
Ca2 C26 C27 C33 97.5(10) 2_645 . . . ?
Ca2 O10 C54 N4 137.8(5) . . . . ?
Ca2 O10 C54B N4B -94.7(9) . . . . ?
O1 C1 C2 C3 164.6(2) . . . . ?
O1 C1 C2 C8 -15.4(4) . . . . ?
O2 C1 C2 C3 -17.2(4) . . . . ?
O2 C1 C2 C8 162.8(2) . . . . ?
O5 C26 C27 C28 4.9(4) . . . . ?
O5 C26 C27 C33 -174.5(2) . . . . ?
O6 C26 C27 C28 -173.6(2) . . . . ?
O6 C26 C27 C33 7.1(4) . . . . ?
N1 C7 C8 C2 178.2(2) . . . . ?
N1 C9 C10 C11 126.4(3) . . . . ?
N1 C9 C10 C23 -57.6(4) . . . . ?
N2 C32 C33 C27 176.4(3) . . . . ?
N2 C34 C35 C36 111.6(3) . . . . ?
N2 C34 C35 C48 -67.3(4) . . . . ?
C1 C2 C3 C4 -179.1(2) . . . . ?
C1 C2 C8 C7 -178.9(2) . . . . ?
C2 C3 C4 C5 173.0(2) . . . . ?
C2 C3 C4 C6 -2.3(4) . . . . ?
C3 C2 C8 C7 1.1(4) . . . . ?
C3 C4 C5 O3 16.0(4) . . . . ?
C3 C4 C5 O4 -163.6(2) . . . . ?
C3 C4 C6 C7 1.9(4) . . . . ?
C4 C6 C7 N1 -179.7(2) . . . . ?
C4 C6 C7 C8 0.1(4) . . . . ?
C5 C4 C6 C7 -173.5(2) . . . . ?
C6 C4 C5 O3 -168.6(2) . . . . ?
C6 C4 C5 O4 11.8(4) . . . . ?
C6 C7 C8 C2 -1.6(4) . . . . ?
C7 N1 C9 C10 154.6(2) . . . . ?
C8 C2 C3 C4 0.8(4) . . . . ?
C9 N1 C7 C6 20.2(4) . . . . ?
C9 N1 C7 C8 -159.5(3) . . . . ?
C9 C10 C11 C12 176.8(3) . . . . ?
C9 C10 C23 C22 4.3(5) . . . . ?
C9 C10 C23 C25 -177.1(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C23 C25 C13 1.0(4) . . . . ?
C10 C23 C25 C24 -177.6(3) . . . . ?
C11 C10 C23 C22 -179.8(3) . . . . ?
C11 C10 C23 C25 -1.1(4) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C11 C12 C13 C25 0.2(5) . . . . ?
C12 C13 C14 C15 -179.3(3) . . . . ?
C12 C13 C25 C23 -0.6(5) . . . . ?
C12 C13 C25 C24 178.0(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C13 C25 C23 -179.8(3) . . . . ?
C14 C13 C25 C24 -1.1(5) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
C14 C15 C16 C24 0.0(5) . . . . ?
C15 C16 C17 C18 -178.2(4) . . . . ?
C15 C16 C24 C20 178.4(3) . . . . ?
C15 C16 C24 C25 -1.4(5) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C16 C24 C25 C13 1.9(5) . . . . ?
C16 C24 C25 C23 -179.4(3) . . . . ?
C17 C16 C24 C20 -1.4(5) . . . . ?
C17 C16 C24 C25 178.8(3) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C18 C19 C20 C21 -178.0(4) . . . . ?
C18 C19 C20 C24 0.6(6) . . . . ?
C19 C20 C21 C22 178.2(3) . . . . ?
C19 C20 C24 C16 0.4(5) . . . . ?
C19 C20 C24 C25 -179.9(3) . . . . ?
C20 C21 C22 C23 2.5(5) . . . . ?
C20 C24 C25 C13 -177.8(3) . . . . ?
C20 C24 C25 C23 0.8(5) . . . . ?
C21 C20 C24 C16 179.0(3) . . . . ?
C21 C20 C24 C25 -1.2(5) . . . . ?
C21 C22 C23 C10 175.9(3) . . . . ?
C21 C22 C23 C25 -2.8(5) . . . . ?
C22 C23 C25 C13 179.8(3) . . . . ?
C22 C23 C25 C24 1.1(4) . . . . ?
C23 C10 C11 C12 0.7(5) . . . . ?
C24 C16 C17 C18 1.6(6) . . . . ?
C24 C20 C21 C22 -0.4(5) . . . . ?
C25 C13 C14 C15 -0.2(5) . . . . ?
C26 C27 C28 C29 -178.5(2) . . . . ?
C26 C27 C33 C32 179.5(3) . . . . ?
C27 C28 C29 C30 175.8(2) . . . . ?
C27 C28 C29 C31 -1.4(4) . . . . ?
C28 C27 C33 C32 0.1(4) . . . . ?
C28 C29 C30 O7 -16.6(3) . . . . ?
C28 C29 C30 O8 164.4(2) . . . . ?
C28 C29 C31 C32 0.9(4) . . . . ?
C29 C31 C32 N2 -176.8(3) . . . . ?
C29 C31 C32 C33 0.1(4) . . . . ?
C30 C29 C31 C32 -176.3(2) . . . . ?
C31 C29 C30 O7 160.7(2) . . . . ?
C31 C29 C30 O8 -18.3(4) . . . . ?
C31 C32 C33 C27 -0.6(4) . . . . ?
C32 N2 C34 C35 -163.5(3) . . . . ?
C33 C27 C28 C29 0.9(4) . . . . ?
C34 N2 C32 C31 -19.4(5) . . . . ?
C34 N2 C32 C33 163.7(3) . . . . ?
C34 C35 C36 C37 178.0(3) . . . . ?
C34 C35 C48 C47 2.3(4) . . . . ?
C34 C35 C48 C49 -178.0(2) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C35 C48 C49 C38 -0.6(4) . . . . ?
C35 C48 C49 C50 178.7(3) . . . . ?
C36 C35 C48 C47 -176.7(3) . . . . ?
C36 C35 C48 C49 3.1(4) . . . . ?
C36 C37 C38 C39 -177.3(3) . . . . ?
C36 C37 C38 C49 2.1(5) . . . . ?
C37 C38 C39 C40 -179.3(3) . . . . ?
C37 C38 C49 C48 -2.0(4) . . . . ?
C37 C38 C49 C50 178.7(3) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C38 C49 C50 C41 0.9(4) . . . . ?
C38 C49 C50 C45 -179.5(3) . . . . ?
C39 C38 C49 C48 177.4(3) . . . . ?
C39 C38 C49 C50 -1.9(4) . . . . ?
C39 C40 C41 C42 -179.9(3) . . . . ?
C39 C40 C41 C50 -1.3(5) . . . . ?
C40 C41 C42 C43 177.3(3) . . . . ?
C40 C41 C50 C45 -178.9(3) . . . . ?
C40 C41 C50 C49 0.7(4) . . . . ?
C41 C42 C43 C44 2.0(5) . . . . ?
C42 C41 C50 C45 -0.2(4) . . . . ?
C42 C41 C50 C49 179.3(3) . . . . ?
C42 C43 C44 C45 -1.2(6) . . . . ?
C43 C44 C45 C46 -178.6(3) . . . . ?
C43 C44 C45 C50 -0.3(5) . . . . ?
C44 C45 C46 C47 177.8(3) . . . . ?
C44 C45 C50 C41 1.1(4) . . . . ?
C44 C45 C50 C49 -178.5(3) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C46 C45 C50 C41 179.4(3) . . . . ?
C46 C45 C50 C49 -0.2(4) . . . . ?
C46 C47 C48 C35 -179.3(3) . . . . ?
C46 C47 C48 C49 1.0(4) . . . . ?
C47 C48 C49 C38 179.2(3) . . . . ?
C47 C48 C49 C50 -1.6(4) . . . . ?
C48 C35 C36 C37 -3.1(5) . . . . ?
C48 C49 C50 C41 -178.4(3) . . . . ?
C48 C49 C50 C45 1.2(4) . . . . ?
C49 C38 C39 C40 1.3(5) . . . . ?
C50 C41 C42 C43 -1.3(5) . . . . ?
C50 C45 C46 C47 -0.5(5) . . . . ?
C52 N3 C51 O9 179.4(3) . . . . ?
C53 N3 C51 O9 -1.7(4) . . . . ?
C55 N4 C54 O10 -7.2(9) . . . . ?
C56 N4 C54 O10 173.2(11) . . . . ?
C55B N4B C54B O10 -4.4(14) . . . . ?
C56B N4B C54B O10 175.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
