The crystal structure and oxygen reduction reaction of Ni(ii)-complex templated borate-sulfate and borate
Xin, Shu-Sheng; Deng, Yan-Ling; Pan, Chun-Yang; Dalton Transactions  (2022) –; doi:10.1039/D2DT00213B

data_7709863
_publ_section_title
;
 The crystal structure and oxygen reduction reaction of Ni(ii)-complex
 templated borate-sulfate and borate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00213B
_journal_year                    2022
_chemical_formula_moiety         'C4 H20 B6 N2 Ni O14, 3.5(H2 O)'
_chemical_formula_sum            'C4 H27 B6 N2 Ni O17.5'
_chemical_formula_weight         506.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                89.0930(10)
_cell_angle_beta                 85.6290(10)
_cell_angle_gamma                84.979(2)
_cell_formula_units_Z            8
_cell_length_a                   9.3437(3)
_cell_length_b                   15.1083(6)
_cell_length_c                   28.2743(9)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.48
_cell_volume                     3964.4(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            107931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.970
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.3659.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         16225
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0751
_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/[\s^2^(Fo^2^)+(0.0671P)^2^+14.4638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13815
_reflns_number_total             16225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00213b2.cif
_cod_data_source_block           mo_0510_5_0m
_cod_depositor_comments
;

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C8 H53 B12 N4 Ni2 O35'
_cod_original_formula_weight         1012.68
_cod_original_formula_moiety
'1.5(C4 H20 B6 N2 Ni O14), 0.5(C4 H18 B6 N2 Ni O14), 7(H2 O)'
_cod_original_formula_units_Z            4
_cod_database_code               7709863
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Others
 Fixed U11: B1(0.020818) B2(0.022061) B3(0.019415) B4(0.022926) B5(0.023245)
 B6(0.020266) C1(0.031002) C2(0.019428) C3(0.047194) C4(0.046584) N1(0.027507)
 N2(0.027474) Ni1(0.019123) O1(0.032551) O2(0.021919) O3(0.021175) O4(0.027503)
 O5(0.032846) O6(0.024381) O7(0.021307) O8(0.023021) O9(0.028855) O10(0.025411)
 O11(0.021608) O12(0.024825) O13(0.044897) O14(0.046256) B7(0.022777)
 B8(0.029095) B9(0.028286) B10(0.016614) B11(0.026082) B12(0.025942)
 C5(0.02814) C6(0.041232) C7(0.06733) C8(0.052498) N3(0.025496) N4(0.029469)
 Ni2(0.022384) O15(0.03228) O16(0.027267) O17(0.029431) O18(0.044732)
 O19(0.024934) O20(0.025513) O21(0.030431) O22(0.027059) O23(0.033828)
 O24(0.041197) O25(0.026407) O26(0.0299) O27(0.024775) O28(0.042683)
 B19(0.029861) B20(0.028109) B21(0.028199) B22(0.025695) B23(0.028632)
 B24(0.018308) C13(0.032377) C14(0.03255) C15(0.065759) C16(0.042945)
 N7(0.026061) N8(0.032583) Ni4(0.022756) O42(0.060609) O43(0.028681)
 O44(0.030048) O45(0.036248) O46(0.02798) O47(0.022419) O48(0.031669)
 O49(0.029206) O50(0.035102) O51(0.042953) O52(0.028225) O53(0.031131)
 O54(0.025491) O55(0.06051) B13(0.027896) B14(0.029503) B15(0.028475)
 B16(0.023704) B17(0.021759) B18(0.021175) C9(0.053173) C10(0.040526)
 C11(0.033991) C12(0.030963) N5(0.02549) N6(0.028122) Ni3(0.02155)
 O29(0.046583) O30(0.02765) O31(0.025998) O32(0.037646) O33(0.027419)
 O34(0.021332) O35(0.025792) O36(0.026971) O37(0.027477) O38(0.056559)
 O39(0.026674) O40(0.02508) O41(0.064076) O70(0.025138) O62(0.113263)
 O65(0.05885) O67(0.039977) O69(0.053048) O61(0.045102) O56(0.049268)
 O64(0.062553) O57(0.105006) O66(0.040203) O58(0.082315) O68(0.045295)
 O59(0.068473) O60(0.050028)
 Fixed U12: B1(-0.00074) B2(-0.000164) B3(-0.001594) B4(-0.000173)
 B5(0.001103) B6(-0.003767) C1(0.011817) C2(0.010882) C3(-0.001319)
 C4(0.000476) N1(-0.00702) N2(-0.001307) Ni1(-0.002139) O1(-0.003017) O2(-
 0.000172) O3(-0.001055) O4(0.001008) O5(-0.001613) O6(-0.002534) O7(-0.000477)
 O8(-0.002236) O9(0.003863) O10(-0.000025) O11(-0.000523) O12(-0.001018)
 O13(0.013209) O14(-0.011649) B7(-0.000235) B8(-0.000485) B9(-0.000307) B10(-
 0.001581) B11(-0.002071) B12(-0.000974) C5(-0.006054) C6(-0.025646)
 C7(0.007977) C8(0.00757) N3(-0.00037) N4(0.002833) Ni2(0.00003) O15(0.006251)
 O16(-0.001065) O17(-0.002041) O18(-0.004859) O19(-0.000996) O20(-0.0013) O21(-
 0.002863) O22(-0.0024) O23(-0.004917) O24(-0.01329) O25(-0.000027)
 O26(0.000962) O27(-0.002757) O28(0.006483) B19(-0.001911) B20(-0.002827)
 B21(0.00033) B22(-0.003315) B23(0.000862) B24(0.001682) C13(0.003842)
 C14(0.017333) C15(-0.012093) C16(0.005528) N7(-0.002068) N8(-0.003505) Ni4(-
 0.002658) O42(-0.005522) O43(-0.003772) O44(0.006419) O45(0.000239) O46(-
 0.002486) O47(0.001029) O48(0.000214) O49(0.002472) O50(0.00314) O51(0.01081)
 O52(-0.00107) O53(-0.00286) O54(0.00087) O55(-0.019199) B13(-0.001503)
 B14(0.000831) B15(-0.001073) B16(0.000268) B17(-0.001672) B18(-0.001163)
 C9(0.00808) C10(-0.002213) C11(-0.039899) C12(-0.053691) N5(0.000094)
 N6(0.002371) Ni3(0.001124) O29(-0.006577) O30(-0.002745) O31(0.00312)
 O32(0.001561) O33(-0.002633) O34(-0.001143) O35(-0.001838) O36(-0.002561) O37(-
 0.003093) O38(-0.025981) O39(0.00059) O40(-0.001074) O41(0.015503) O70(-
 0.002308) O62(0.002989) O65(-0.00682) O67(-0.00033) O69(-0.004947)
 O61(0.010049) O56(0.005746) O64(-0.019244) O57(-0.029369) O66(0.00359)
 O58(0.011911) O68(0.000594) O59(0.038952) O60(0.000395)
 Fixed U13: B1(0.006539) B2(0.000446) B3(-0.001709) B4(-0.000485) B5(0.000063)
 B6(-0.000015) C1(0.009192) C2(0.002895) C3(-0.017239) C4(-0.017498)
 N1(0.005302) N2(-0.001669) Ni1(0.003378) O1(-0.000408) O2(-0.000408)
 O3(0.002295) O4(0.001857) O5(0.006967) O6(0.005491) O7(0.002207) O8(0.002448)
 O9(0.000522) O10(0.002348) O11(0.004197) O12(0.006245) O13(-0.004656)
 O14(0.006627) B7(-0.001373) B8(0.000029) B9(0.001506) B10(0.006704)
 B11(0.002535) B12(0.00027) C5(0.004842) C6(-0.001095) C7(-0.027953) C8(-
 0.014417) N3(0.004024) N4(-0.000202) Ni2(0.002459) O15(0.000499) O16(0.002459)
 O17(0.004537) O18(0.008576) O19(0.000369) O20(0.004308) O21(0.005468)
 O22(0.002436) O23(0.003554) O24(0.008946) O25(0.002119) O26(0.004912)
 O27(0.001628) O28(0.009034) B19(0.000751) B20(0.003565) B21(0.000633)
 B22(0.008488) B23(0.002535) B24(0.001103) C13(0.001545) C14(0.001948) C15(-
 0.033787) C16(0.001816) N7(0.003419) N8(-0.004227) Ni4(0.001617) O42(0.000774)
 O43(0.002022) O44(0.005896) O45(0.007262) O46(0.002482) O47(0.001605)
 O48(0.003389) O49(0.005042) O50(0.002688) O51(0.005961) O52(0.002898)
 O53(0.003355) O54(0.002205) O55(0.002895) B13(0.001091) B14(0.001705)
 B15(0.004024) B16(0.004197) B17(0.000545) B18(0.003598) C9(-0.030155) C10(-
 0.012303) C11(-0.001109) C12(0.017249) N5(-0.00287) N6(0.005401) Ni3(0.002383)
 O29(0.00956) O30(0.000446) O31(0.002941) O32(-0.00496) O33(0.005578)
 O34(0.003466) O35(0.000457) O36(0.002623) O37(-0.00042) O38(-0.007518)
 O39(0.003916) O40(0.001376) O41(0.005949) O70(0.003882) O62(0.00239)
 O65(0.018693) O67(-0.005731) O69(-0.006946) O61(0.008603) O56(0.001254)
 O64(0.018927) O57(-0.018304) O66(-0.003663) O58(0.005589) O68(0.000607)
 O59(0.012745) O60(0.007935)
 Fixed U22: B1(0.026967) B2(0.021003) B3(0.027022) B4(0.021003) B5(0.024003)
 B6(0.025023) C1(0.098772) C2(0.106142) C3(0.038136) C4(0.037842) N1(0.034987)
 N2(0.031987) Ni1(0.021985) O1(0.023004) O2(0.021004) O3(0.022985) O4(0.021041)
 O5(0.025041) O6(0.027022) O7(0.018966) O8(0.020985) O9(0.021003) O10(0.024949)
 O11(0.01993) O12(0.022985) O13(0.029894) O14(0.027986) B7(0.022949)
 B8(0.019948) B9(0.020967) B10(0.027986) B11(0.022004) B12(0.024967)
 C5(0.091011) C6(0.072808) C7(0.055101) C8(0.052529) N3(0.028041) N4(0.033968)
 Ni2(0.023004) O15(0.026967) O16(0.022003) O17(0.022985) O18(0.024004)
 O19(0.023003) O20(0.019985) O21(0.024985) O22(0.019967) O23(0.023022)
 O24(0.031986) O25(0.024948) O26(0.029096) O27(0.024041) O28(0.027005)
 B19(0.024004) B20(0.02304) B21(0.024059) B22(0.030986) B23(0.021003)
 B24(0.027078) C13(0.091957) C14(0.08838) C15(0.081067) C16(0.062266)
 N7(0.035951) N8(0.047117) Ni4(0.026022) O42(0.027041) O43(0.023059)
 O44(0.024059) O45(0.024023) O46(0.027041) O47(0.023004) O48(0.025004)
 O49(0.025059) O50(0.024004) O51(0.029041) O52(0.029096) O53(0.026949)
 O54(0.021986) O55(0.034968) B13(0.02606) B14(0.01904) B15(0.020041)
 B16(0.02893) B17(0.025041) B18(0.027115) C9(0.048531) C10(0.045248)
 C11(0.134181) C12(0.25338) N5(0.034042) N6(0.037024) Ni3(0.024004)
 O29(0.028967) O30(0.026004) O31(0.022041) O32(0.028041) O33(0.025041)
 O34(0.021003) O35(0.024022) O36(0.027022) O37(0.022985) O38(0.041171)
 O39(0.024114) O40(0.022003) O41(0.026023) O70(0.028059) O62(0.163936)
 O65(0.035007) O67(0.026118) O69(0.05901) O61(0.03497) O56(0.038099)
 O64(0.045937) O57(0.050897) O66(0.034896) O58(0.032246) O68(0.027061)
 O59(0.072324) O60(0.044866)
 Fixed U23: B1(-0.001797) B2(0.000175) B3(0.001148) B4(0.000184) B5(0.000129)
 B6(0.001231) C1(-0.012604) C2(0.007397) C3(0.007397) C4(-0.008466) N1(-
 0.000714) N2(-0.000705) Ni1(-0.000825) O1(0.000194) O2(0.000194) O3(-0.000834)
 O4(0.002203) O5(0.002212) O6(0.001166) O7(-0.001834) O8(-0.000816)
 O9(0.000184) O10(-0.002806) O11(-0.003816) O12(-0.000843) O13(-0.00577) O14(-
 0.000797) B7(-0.00277) B8(-0.002843) B9(-0.001797) B10(-0.000788)
 B11(0.000184) B12(-0.001825) C5(0.000341) C6(-0.01053) C7(0.005461) C8(-
 0.025522) N3(0.002221) N4(-0.00176) Ni2(0.000175) O15(-0.001797) O16(0.000175)
 O17(-0.000806) O18(0.000184) O19(0.000166) O20(-0.000834) O21(-0.000816) O22(-
 0.001806) O23(0.001175) O24(-0.00076) O25(-0.002834) O26(0.005175)
 O27(0.002175) O28(0.00024) B19(0.000212) B20(0.002166) B21(0.003166) B22(-
 0.000816) B23(0.000184) B24(0.004212) C13(-0.002539) C14(0.020388)
 C15(0.003507) C16(0.014314) N7(-0.002677) N8(0.006277) Ni4(0.001184)
 O42(0.002194) O43(0.003212) O44(0.003194) O45(0.001258) O46(0.002157)
 O47(0.000194) O48(0.000166) O49(0.003212) O50(0.000203) O51(0.002212)
 O52(0.005175) O53(-0.002806) O54(-0.000723) O55(-0.001751) B13(0.003221)
 B14(0.002185) B15(0.002221) B16(-0.003816) B17(0.002166) B18(0.006249) C9(-
 0.025356) C10(0.013443) C11(0.009378) C12(-0.034614) N5(0.00224) N6(0.001277)
 Ni3(0.000166) O29(-0.001797) O30(0.000175) O31(0.002212) O32(0.002231)
 O33(0.002166) O34(0.000175) O35(0.001166) O36(0.001184) O37(-0.000797)
 O38(0.009212) O39(0.006166) O40(0.000166) O41(0.001221) O70(0.003194)
 O62(0.050957) O65(0.000433) O67(0.006581) O69(0.000498) O61(-0.001548)
 O56(0.005341) O64(-0.003253) O57(-0.005595) O66(-0.00565) O58(0.013416)
 O68(0.003406) O59(0.017508) O60(-0.006958)
 Fixed U33: B1(0.022) B2(0.019) B3(0.016) B4(0.02) B5(0.014) B6(0.025)
 C1(0.043) C2(0.043) C3(0.043) C4(0.058) N1(0.031) N2(0.032) Ni1(0.019)
 O1(0.021) O2(0.021) O3(0.018) O4(0.022) O5(0.023) O6(0.018) O7(0.018) O8(0.02)
 O9(0.02) O10(0.021) O11(0.02) O12(0.017) O13(0.025) O14(0.022) B7(0.025)
 B8(0.017) B9(0.022) B10(0.023) B11(0.02) B12(0.019) C5(0.037) C6(0.051)
 C7(0.05) C8(0.052) N3(0.024) N4(0.026) Ni2(0.019) O15(0.022) O16(0.019)
 O17(0.021) O18(0.02) O19(0.018) O20(0.018) O21(0.02) O22(0.021) O23(0.019)
 O24(0.026) O25(0.018) O26(0.019) O27(0.019) O28(0.026) B19(0.023) B20(0.018)
 B21(0.018) B22(0.02) B23(0.02) B24(0.023) C13(0.05) C14(0.042) C15(0.055)
 C16(0.034) N7(0.035) N8(0.03) Ni4(0.02) O42(0.021) O43(0.023) O44(0.021)
 O45(0.028) O46(0.017) O47(0.021) O48(0.018) O49(0.023) O50(0.022) O51(0.023)
 O52(0.019) O53(0.021) O54(0.03) O55(0.027) B13(0.024) B14(0.02) B15(0.024)
 B16(0.02) B17(0.018) B18(0.027) C9(0.07) C10(0.048) C11(0.041) C12(0.042)
 N5(0.026) N6(0.03) Ni3(0.018) O29(0.022) O30(0.019) O31(0.023) O32(0.025)
 O33(0.018) O34(0.019) O35(0.018) O36(0.02) O37(0.022) O38(0.023) O39(0.018)
 O40(0.018) O41(0.024) O70(0.021) O62(0.212) O65(0.047) O67(0.063) O69(0.054)
 O61(0.049) O56(0.037) O64(0.081) O57(0.044) O66(0.038) O58(0.045) O68(0.044)
 O59(0.055) O60(0.113)
 Fixed Uiso: B1(0.023) B2(0.021) B3(0.021) B4(0.021) B5(0.021) B6(0.023)
 C1(0.058) H1A(0.069) H1B(0.069) C2(0.056) H2A(0.067) H2B(0.067) C3(0.043)
 H3A(0.064) H3B(0.064) H3C(0.064) C4(0.047) H4A(0.071) H4B(0.071) H4C(0.071)
 N1(0.031) H1C(0.037) H1D(0.037) N2(0.03) Ni1(0.02) O1(0.025) H1(0.038)
 O2(0.021) O3(0.021) O4(0.024) O5(0.027) H5(0.041) O6(0.023) O7(0.019)
 O8(0.021) H8(0.032) O9(0.023) O10(0.024) O11(0.021) H11(0.031) O12(0.021)
 H12(0.032) O13(0.033) H13(0.05) O14(0.032) H14A(0.048) H14B(0.048) B7(0.024)
 B8(0.022) B9(0.024) B10(0.023) B11(0.023) B12(0.023) C5(0.052) H5A(0.063)
 H5B(0.063) C6(0.055) H6A(0.066) H6B(0.066) C7(0.057) H7A(0.086) H7B(0.086)
 H7C(0.086) C8(0.052) H8A(0.078) H8B(0.078) H8C(0.078) N3(0.026) H3D(0.031)
 H3E(0.031) N4(0.029) Ni2(0.021) O15(0.027) H15(0.04) O16(0.023) O17(0.025)
 O18(0.03) H18(0.044) O19(0.022) O20(0.021) O21(0.025) O22(0.023) O23(0.025)
 O24(0.033) H24(0.049) O25(0.023) H25(0.035) O26(0.026) H26(0.039) O27(0.023)
 H27(0.034) O28(0.032) H28A(0.048) H28B(0.048) B19(0.026) B20(0.023) B21(0.024)
 B22(0.026) B23(0.023) B24(0.023) C13(0.058) H13A(0.07) H13B(0.07) C14(0.054)
 H14C(0.065) H14D(0.065) C15(0.067) H15A(0.101) H15B(0.101) H15C(0.101)
 C16(0.047) H16A(0.07) H16B(0.07) H16C(0.07) N7(0.032) H7D(0.039) H7E(0.039)
 N8(0.037) Ni4(0.023) O42(0.036) H42(0.055) O43(0.025) O44(0.025) O45(0.029)
 H45(0.044) O46(0.024) O47(0.022) O48(0.025) O49(0.026) O50(0.027) O51(0.032)
 H51(0.035) O52(0.026) H52(0.038) O53(0.026) H53(0.039) O54(0.026) H54(0.039)
 O55(0.041) H55A(0.061) H55B(0.061) B13(0.026) B14(0.023) B15(0.024) B16(0.024)
 B17(0.022) B18(0.025) C9(0.057) H9A(0.085) H9B(0.085) H9C(0.085) C10(0.045)
 H10A(0.067) H10B(0.067) H10C(0.067) C11(0.07) H11A(0.084) C12(0.109)
 H12A(0.13) N5(0.029) N6(0.032) H6C(0.038) H6D(0.038) Ni3(0.021) O29(0.033)
 H29(0.049) O30(0.024) O31(0.023) O32(0.03) H32(0.045) O33(0.023) O34(0.02)
 O35(0.022) O36(0.024) O37(0.024) O38(0.04) H38(0.06) O39(0.023) H39(0.034)
 O40(0.022) H40(0.033) O41(0.038) H41A(0.057) H41B(0.057) O70(0.025) H70(0.037)
 O62(0.163) H62A(0.245) H62B(0.245) O65(0.047) H65A(0.07) H65B(0.07) O67(0.043)
 H67A(0.065) H67B(0.065) O69(0.055) H69A(0.083) H69B(0.083) O61(0.043)
 H61A(0.064) H61B(0.064) O56(0.041) H56A(0.062) H56B(0.062) O64(0.063)
 H64A(0.095) H64B(0.095) O57(0.067) H57A(0.1) H57B(0.1) O66(0.038) H66A(0.057)
 H66B(0.057) O58(0.053) H58A(0.08) H58B(0.08) O68(0.039) H68A(0.058)
 H68B(0.058) O59(0.065) H59A(0.098) H59B(0.098) O60(0.069) H60A(0.104)
 H60B(0.104) H63A(0.124) H63B(0.124)
 Fixed X: B1(0.20322) B2(0.31235) B3(0.19125) B4(0.22768) B5(0.22294)
 B6(0.09228) C1(0.8134) H1A(0.80467) H1B(0.901178) C2(0.8278) H2A(0.855377)
 H2B(0.90665) C3(0.68505) H3A(0.594025) H3B(0.765793) H3C(0.688357) C4(0.70436)
 H4A(0.717029) H4B(0.786519) H4C(0.615367) N1(0.68619) H1C(0.658098)
 H1D(0.706697) N2(0.69555) Ni1(0.52417) O1(0.15751) H1(0.175608) O2(0.26521)
 O3(0.18312) O4(0.2799) O5(0.12854) H5(0.075472) O6(0.16351) O7(0.22818)
 O8(0.4669) H8(0.50492) O9(0.12822) O10(0.12931) O11(0.37182) H11(0.37058)
 O12(0.37421) H12(0.412773) O13(0.0111) H13(-0.029215) O14(0.53381)
 H14A(0.59932) H14B(0.56527) B7(0.45043) B8(0.57445) B9(0.55852) B10(0.48642)
 B11(0.58903) B12(0.50577) C5(1.14949) H5A(1.204524) H5B(1.213105) C6(1.10304)
 H6A(1.060133) H6B(1.188151) C7(1.06789) H7A(0.995188) H7B(1.122591)
 H7C(1.133568) C8(0.91625) H8A(0.874672) H8B(0.981842) H8C(0.838878)
 N3(1.02157) H3D(1.044006) H3E(0.990478) N4(0.99625) Ni2(0.86286) O15(0.41912)
 H15(0.364069) O16(0.51722) O17(0.54184) O18(0.47493) H18(0.444457)
 O19(0.52121) O20(0.54401) O21(0.49961) O22(0.49627) O23(0.47753) O24(0.37254)
 H24(0.351348) O25(0.73047) H25(0.74945) O26(0.71296) H26(0.727196)
 O27(0.74607) H27(0.770228) O28(0.96989) H28A(1.00751) H28B(0.94841) B19(-
 0.02802) B20(0.11901) B21(0.105) B22(0.09204) B23(0.17729) B24(0.06317)
 C13(0.71213) H13A(0.757337) H13B(0.777296) C14(0.68607) H14C(0.777503)
 H14D(0.654215) C15(0.63598) H15A(0.563425) H15B(0.667293) H15C(0.718928)
 C16(0.52069) H16A(0.487203) H16B(0.440735) H16C(0.598809) N7(0.5719)
 H7D(0.549224) H7E(0.576869) N8(0.57378) Ni4(0.41286) O42(0.06401)
 H42(0.100709) O43(0.12871) O44(0.12989) O45(0.00924) H45(-0.04249)
 O46(0.07862) O47(0.10628) O48(0.0495) O49(0.02261) O50(0.0084) O51(-0.12109)
 H51(-0.15849) O52(0.26914) H52(0.28941) O53(0.25483) H53(0.25782) O54(0.3319)
 H54(0.37582) O55(0.46893) H55A(0.47384) H55B(0.49321) B13(0.42216)
 B14(0.30923) B15(0.3132) B16(0.34845) B17(0.27083) B18(0.39228) C9(-0.09015)
 H9A(-0.005468) H9B(-0.163958) H9C(-0.06252) C10(-0.20249) H10A(-0.248516)
 H10B(-0.272984) H10C(-0.122002) C11(-0.26433) H11A(-0.330452) C12(-0.27409)
 H12A(-0.364851) N5(-0.14826) N6(-0.14209) H6C(-0.115081) H6D(-0.153006)
 Ni3(0.01137) O29(0.3737) H29(0.405422) O30(0.29956) O31(0.34794) O32(0.46366)
 H32(0.455288) O33(0.37112) O34(0.32637) O35(0.37244) O36(0.38732) O37(0.39049)
 O38(0.48999) H38(0.504421) O39(0.15528) H39(0.139708) O40(0.15766)
 H40(0.14548) O41(-0.0545) H41A(-0.10271) H41B(-0.06602) O70(0.11427)
 H70(0.09976) O62(0.23113) H62A(0.25665) H62B(0.29183) O65(0.28399)
 H65A(0.20549) H65B(0.30109) O67(0.46933) H67A(0.55066) H67B(0.49278)
 O69(0.02451) H69A(-0.01985) H69B(-0.01474) O61(0.4405) H61A(0.5125)
 H61B(0.44971) O56(-0.23138) H56A(-0.32365) H56B(-0.20052) O64(0.03191)
 H64A(0.02931) H64B(-0.01434) O57(0.32021) H57A(0.34696) H57B(0.33511)
 O66(0.21579) H66A(0.2405) H66B(0.29966) O58(0.21659) H58A(0.16149)
 H58B(0.20537) O68(0.23953) H68A(0.24955) H68B(0.17532) O59(0.45476)
 H59A(0.3906) H59B(0.53012) O60(0.15211) H60A(0.16887) H60B(0.23517)
 O63(0.13103) H63A(0.08815) H63B(0.19749)
 Fixed Y: B1(0.19866) B2(0.20525) B3(0.19734) B4(0.34667) B5(0.34622)
 B6(0.46475) C1(0.28704) H1A(0.222244) H1B(0.296784) C2(0.32032) H2A(0.382061)
 H2B(0.284103) C3(0.23298) H3A(0.234233) H3B(0.221539) H3C(0.18578) C4(0.38578)
 H4A(0.443986) H4B(0.367938) H4C(0.389397) N1(0.33077) H1C(0.29602)
 H1D(0.38399) N2(0.31938) Ni1(0.34889) O1(0.15173) H1(0.097069) O2(0.15708)
 O3(0.28927) O4(0.16013) O5(0.14086) H5(0.17064) O6(0.28781) O7(0.29588)
 O8(0.21764) H8(0.17502) O9(0.42498) O10(0.42717) O11(0.36345) H11(0.40026)
 O12(0.3723) H12(0.340429) O13(0.54414) H13(0.552786) O14(0.4853) H14A(0.50057)
 H14B(0.50079) B7(0.56078) B8(0.66482) B9(0.68049) B10(0.80361) B11(0.81917)
 B12(0.83326) C5(0.73541) H5A(0.679943) H5B(0.768482) C6(0.78944) H6A(0.848106)
 H6B(0.799378) C7(0.68232) H7A(0.65026) H7B(0.713578) H7C(0.64001) C8(0.81646)
 H8A(0.863617) H8B(0.841404) H8C(0.79062) N3(0.71379) H3D(0.665357)
 H3E(0.760274) N4(0.7471) Ni2(0.68808) O15(0.83649) H15(0.88171) O16(0.85661)
 O17(0.87011) O18(0.88857) H18(0.85968) O19(0.714) O20(0.72506) O21(0.74338)
 O22(0.58688) O23(0.60398) O24(0.4874) H24(0.476049) O25(0.64073) H25(0.63403)
 O26(0.65944) H26(0.630099) O27(0.81295) H27(0.831028) O28(0.55793)
 H28A(0.52609) H28B(0.51918) B19(0.95189) B20(0.84164) B21(0.83141)
 B22(0.69893) B23(0.69129) B24(0.68017) C13(0.76899) H13A(0.824675)
 H13B(0.731006) C14(0.72186) H14C(0.713043) H14D(0.66253) C15(0.84397)
 H15A(0.873073) H15B(0.887516) H15C(0.819297) C16(0.70974) H16A(0.658654)
 H16B(0.739539) H16C(0.689324) N7(0.78879) H7D(0.740662) H7E(0.835) N8(0.77242)
 Ni4(0.82102) O42(0.65853) H42(0.605748) O43(0.6503) O44(0.64198) O45(0.62364)
 H45(0.653155) O46(0.79041) O47(0.78473) O48(0.77008) O49(0.92138) O50(0.90998)
 O51(1.02712) H51(1.03532) O52(0.86293) H52(0.86299) O53(0.84821) H53(0.8846)
 O54(0.69777) H54(0.64694) O55(0.95249) H55A(0.98792) H55B(0.98369)
 B13(0.96103) B14(0.84719) B15(0.84582) B16(0.70219) B17(0.70491) B18(0.69745)
 C9(0.72758) H9A(0.74388) H9B(0.711663) H9C(0.67672) C10(0.87483)
 H10A(0.924895) H10B(0.85204) H10C(0.894778) C11(0.77753) H11A(0.73753)
 C12(0.81264) H12A(0.829877) N5(0.80376) N6(0.82251) H6C(0.772603)
 H6D(0.869446) Ni3(0.8437) O29(0.65104) H29(0.681696) O30(0.66146) O31(0.65485)
 O32(0.65072) H32(0.596221) O33(0.7901) O34(0.79604) O35(0.788) O36(0.92644)
 O37(0.92439) O38(1.03764) H38(1.054591) O39(0.86708) H39(0.903703)
 O40(0.87201) H40(0.86308) O41(0.97751) H41A(1.00973) H41B(1.00792)
 O70(0.71481) H70(0.67738) O62(0.37444) H62A(0.42558) H62B(0.34209)
 O65(0.49339) H65A(0.49015) H65B(0.54897) O67(-0.04003) H67A(-0.07157)
 H67B(0.01432) O69(0.99817) H69A(1.01879) H69B(1.02431) O61(0.47289)
 H61A(0.43516) H61B(0.47994) O56(1.029) H56A(1.03405) H56B(0.97896)
 O64(0.49203) H64A(0.52051) H64B(0.44545) O57(0.96303) H57A(0.95239)
 H57B(1.01852) O66(-0.02841) H66A(-0.03416) H66B(-0.03643) O58(0.46392)
 H58A(0.45561) H58B(0.52092) O68(0.98048) H68A(1.03895) H68B(0.98349)
 O59(0.51811) H59A(0.48015) H59B(0.49434) O60(0.47779) H60A(0.47447)
 H60B(0.46253) O63(0.51793) H63A(0.53034) H63B(0.55408)
 Fixed Z: B1(-0.01985) B2(0.05674) B3(0.13765) B4(0.01236) B5(0.10479)
 B6(0.06083) C1(0.0203) H1A(0.022475) H1B(-0.000331) C2(0.06647) H2A(0.063418)
 H2B(0.081026) C3(0.12271) H3A(0.14245) H3B(0.14278) H3C(0.099173) C4(0.13555)
 H4A(0.120799) H4B(0.154181) H4C(0.156403) N1(-0.00131) H1C(-0.024302) H1D(-
 0.014459) N2(0.09821) Ni1(0.05373) O1(-0.05619) H1(-0.051252) O2(0.01758) O3(-
 0.02382) O4(0.10131) O5(0.16991) H5(0.190279) O6(0.14165) O7(0.05848)
 O8(0.04916) H8(0.03021) O9(0.01779) O10(0.10234) O11(0.11027) H11(0.13395)
 O12(-0.00039) H12(-0.022741) O13(0.06277) H13(0.037341) O14(0.05415)
 H14A(0.03255) H14B(0.08095) B7(0.17776) B8(0.12381) B9(0.21467) B10(0.08311)
 B11(0.15949) B12(0.24558) C5(0.13757) H5A(0.147234) H5B(0.115433) C6(0.17936)
 H6A(0.168973) H6B(0.196767) C7(0.24366) H7A(0.26198) H7B(0.265373)
 H7C(0.224851) C8(0.24151) H8A(0.221215) H8B(0.262158) H8C(0.260993) N3(0.1137)
 H3D(0.094978) H3E(0.095165) N4(0.21177) Ni2(0.16573) O15(0.04427)
 H15(0.052038) O16(0.11884) O17(0.20199) O18(0.28285) H18(0.306593)
 O19(0.08268) O20(0.16678) O21(0.25073) O22(0.13296) O23(0.2174) O24(0.18134)
 H24(0.210072) O25(0.11687) H25(0.08615) O26(0.21773) H26(0.242672)
 O27(0.15218) H27(0.124723) O28(0.17149) H28A(0.14757) H28B(0.19342)
 B19(0.68222) B20(0.63129) B21(0.72343) B22(0.59217) B23(0.67222) B24(0.7543)
 C13(0.63978) H13A(0.644669) H13B(0.617759) C14(0.68593) H14C(0.70161)
 H14D(0.679928) C15(0.74211) H15A(0.764961) H15B(0.718325) H15C(0.758748)
 C16(0.75498) H16A(0.739449) H16B(0.774808) H16C(0.774828) N7(0.62009)
 H7D(0.604169) H7E(0.599163) N8(0.71869) Ni4(0.67378) O42(0.55123)
 H42(0.551158) O43(0.63058) O44(0.7145) O45(0.78819) H45(0.80899) O46(0.59143)
 O47(0.67556) O48(0.76021) O49(0.63832) O50(0.723) O51(0.68415) H51(0.71071)
 O52(0.62314) H52(0.59225) O53(0.72759) H53(0.75111) O54(0.66854) H54(0.6595)
 O55(0.67232) H55A(0.6478) H55B(0.69559) B13(0.43924) B14(0.39782) B15(0.48957)
 B16(0.36018) B17(0.44655) B18(0.52062) C9(0.37722) H9A(0.35749) H9B(0.356814)
 H9C(0.397519) C10(0.3751) H10A(0.393894) H10B(0.355515) H10C(0.354589)
 C11(0.44069) H11A(0.431883) C12(0.48507) H12A(0.501261) N5(0.40716)
 N6(0.50632) H6C(0.522995) H6D(0.526438) Ni3(0.45142) O29(0.32113)
 H29(0.298267) O30(0.40174) O31(0.48294) O32(0.5548) H32(0.551829) O33(0.35921)
 O34(0.44375) O35(0.52604) O36(0.39867) O37(0.48313) O38(0.4357) H38(0.462952)
 O39(0.39566) H39(0.373588) O40(0.50293) H40(0.53391) O41(0.4469) H41A(0.46898)
 H41B(0.4209) O70(0.45911) H70(0.48295) O62(0.46332) H62A(0.45284)
 H62B(0.48451) O65(0.27682) H65A(0.29513) H65B(0.27762) O67(-0.11379) H67A(-
 0.11087) H67B(-0.11711) O69(0.113) H69A(0.13924) H69B(0.08896) O61(0.56171)
 H61A(0.55241) H61B(0.59175) O56(0.77914) H56A(0.78688) H56B(0.79207)
 O64(0.33504) H64A(0.36161) H64B(0.34205) O57(0.798) H57A(0.82647)
 H57B(0.79256) O66(-0.05656) H66A(-0.02744) H66B(-0.07209) O58(0.71344)
 H58A(0.69077) H58B(0.71833) O68(0.04177) H68A(0.0402) H68B(0.06583)
 O59(0.65601) H59A(0.66124) H59B(0.66923) O60(0.53866) H60A(0.508)
 H60B(0.54977) O63(0.41925) H63A(0.44706) H63B(0.41265)
;
_shelx_res_checksum              60853
_olex2_submission_special_instructions 'No special instructions were received'